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/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa: 1 curr_seq: _CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.......))))))...(((((......))))).._ nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa: 1 curr_seq: _CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.......))))))...(((((......))))).._ nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa: 1 curr_seq: _CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.......))))))...(((((......))))).._ nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa: 1 curr_seq: _CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.......))))))...(((((......))))).._ nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa: 1 curr_seq: _CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.......))))))...(((((......))))).._ nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa: 1 curr_seq: _CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.......))))))...(((((......))))).._ nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa: 1 curr_seq: _CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.......))))))...(((((......))))).._ nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa: 1 curr_seq: _CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.......))))))...(((((......))))).._ nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa: 1 curr_seq: _CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.......))))))...(((((......))))).._ nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_co-dae2b3cc/inputs/seq.fa: 1 curr_seq: _CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.......))))))...(((((......))))).._ nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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: 272.851053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 272.851053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.478004 (E_RNA) where: Base-Base interactions energy: -4.542 where: short stacking energy: -4.542 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 437.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 272.851053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 272.851053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.478004 (E_RNA) where: Base-Base interactions energy: -4.542 where: short stacking energy: -4.542 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 437.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 272.851053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 272.851053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.478004 (E_RNA) where: Base-Base interactions energy: -4.542 where: short stacking energy: -4.542 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 437.329 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 272.851053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 272.851053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.478004 (E_RNA) where: Base-Base interactions energy: -4.542 where: short stacking energy: -4.542 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 437.329 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 272.851053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 272.851053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.478004 (E_RNA) where: Base-Base interactions energy: -4.542 where: short stacking energy: -4.542 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 437.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 272.851053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 272.851053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.478004 (E_RNA) where: Base-Base interactions energy: -4.542 where: short stacking energy: -4.542 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 437.329 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 272.851053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 272.851053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.478004 (E_RNA) where: Base-Base interactions energy: -4.542 where: short stacking energy: -4.542 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 437.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 272.851053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 272.851053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.478004 (E_RNA) where: Base-Base interactions energy: -4.542 where: short stacking energy: -4.542 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 437.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 272.851053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 272.851053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.478004 (E_RNA) where: Base-Base interactions energy: -4.542 where: short stacking energy: -4.542 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 437.329 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 272.851053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 272.851053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.478004 (E_RNA) where: Base-Base interactions energy: -4.542 where: short stacking energy: -4.542 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 437.329 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -297.603857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.603857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.856230 (E_RNA) where: Base-Base interactions energy: -198.857 where: short stacking energy: -92.556 Base-Backbone interact. energy: -0.457 local terms energy: -106.542537 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 8.252 (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: 2 Temperature: 0.950000 Total energy: -353.399926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.399926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.082864 (E_RNA) where: Base-Base interactions energy: -232.848 where: short stacking energy: -116.773 Base-Backbone interact. energy: -0.105 local terms energy: -121.130267 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -31.105 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -280.561609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.561609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.980292 (E_RNA) where: Base-Base interactions energy: -180.254 where: short stacking energy: -82.331 Base-Backbone interact. energy: -0.316 local terms energy: -105.409574 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -14.672 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -326.470770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.470770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.009516 (E_RNA) where: Base-Base interactions energy: -215.697 where: short stacking energy: -92.240 Base-Backbone interact. energy: -0.166 local terms energy: -112.146519 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -222.284922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.284922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.444086 (E_RNA) where: Base-Base interactions energy: -131.733 where: short stacking energy: -72.367 Base-Backbone interact. energy: -1.115 local terms energy: -100.596453 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -17.819 Dist. restrs. and SS energy: 11.159 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -266.895792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.895792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.273782 (E_RNA) where: Base-Base interactions energy: -176.855 where: short stacking energy: -78.758 Base-Backbone interact. energy: -0.171 local terms energy: -93.248010 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 3.378 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -243.472634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.472634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.125244 (E_RNA) where: Base-Base interactions energy: -156.129 where: short stacking energy: -70.956 Base-Backbone interact. energy: -0.322 local terms energy: -91.673958 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -16.729 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -273.366832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.366832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.763461 (E_RNA) where: Base-Base interactions energy: -182.853 where: short stacking energy: -80.126 Base-Backbone interact. energy: -1.098 local terms energy: -93.812758 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -16.427 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -236.992663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.992663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.415647 (E_RNA) where: Base-Base interactions energy: -144.857 where: short stacking energy: -68.157 Base-Backbone interact. energy: -1.304 local terms energy: -98.255272 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -11.821 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -236.539613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.539613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.412921 (E_RNA) where: Base-Base interactions energy: -152.232 where: short stacking energy: -68.279 Base-Backbone interact. energy: -0.398 local terms energy: -87.782672 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -340.903797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.903797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.308573 (E_RNA) where: Base-Base interactions energy: -228.363 where: short stacking energy: -93.395 Base-Backbone interact. energy: -2.035 local terms energy: -113.910501 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -370.261211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.261211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.264926 (E_RNA) where: Base-Base interactions energy: -239.272 where: short stacking energy: -103.837 Base-Backbone interact. energy: -0.297 local terms energy: -130.696043 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -382.182817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.182817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.231255 (E_RNA) where: Base-Base interactions energy: -252.488 where: short stacking energy: -112.972 Base-Backbone interact. energy: -0.897 local terms energy: -128.846090 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -354.664526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.664526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.869741 (E_RNA) where: Base-Base interactions energy: -235.799 where: short stacking energy: -101.793 Base-Backbone interact. energy: -0.314 local terms energy: -118.756782 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -225.206642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.206642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.027615 (E_RNA) where: Base-Base interactions energy: -132.196 where: short stacking energy: -58.158 Base-Backbone interact. energy: -0.361 local terms energy: -99.470420 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -11.139 Dist. restrs. and SS energy: 6.821 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -367.852141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.852141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.223918 (E_RNA) where: Base-Base interactions energy: -236.375 where: short stacking energy: -106.104 Base-Backbone interact. energy: -0.593 local terms energy: -131.255300 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -310.570289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.570289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.747709 (E_RNA) where: Base-Base interactions energy: -203.780 where: short stacking energy: -90.358 Base-Backbone interact. energy: 0.484 local terms energy: -110.451510 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -303.671036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.671036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.247695 (E_RNA) where: Base-Base interactions energy: -200.745 where: short stacking energy: -79.001 Base-Backbone interact. energy: -1.139 local terms energy: -104.364245 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -325.925197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.925197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.184948 (E_RNA) where: Base-Base interactions energy: -223.954 where: short stacking energy: -87.841 Base-Backbone interact. energy: 1.776 local terms energy: -104.006853 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -330.319553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.319553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.418653 (E_RNA) where: Base-Base interactions energy: -212.652 where: short stacking energy: -89.932 Base-Backbone interact. energy: -0.575 local terms energy: -117.191521 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -21.039 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: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -391.540556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.540556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.766365 (E_RNA) where: Base-Base interactions energy: -262.287 where: short stacking energy: -110.029 Base-Backbone interact. energy: -0.432 local terms energy: -129.047684 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -365.070972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.070972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.910398 (E_RNA) where: Base-Base interactions energy: -246.282 where: short stacking energy: -113.998 Base-Backbone interact. energy: 0.543 local terms energy: -120.170907 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -390.760652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.760652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.947926 (E_RNA) where: Base-Base interactions energy: -255.763 where: short stacking energy: -112.547 Base-Backbone interact. energy: -1.373 local terms energy: -133.812724 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -408.804788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.804788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.945776 (E_RNA) where: Base-Base interactions energy: -289.889 where: short stacking energy: -123.432 Base-Backbone interact. energy: -1.000 local terms energy: -118.057324 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -402.436926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.436926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.721128 (E_RNA) where: Base-Base interactions energy: -260.212 where: short stacking energy: -126.886 Base-Backbone interact. energy: -0.254 local terms energy: -142.254685 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -33.065 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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -264.644961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.644961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.984413 (E_RNA) where: Base-Base interactions energy: -163.719 where: short stacking energy: -66.331 Base-Backbone interact. energy: -0.548 local terms energy: -102.717505 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -331.393976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.393976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.673004 (E_RNA) where: Base-Base interactions energy: -232.232 where: short stacking energy: -96.860 Base-Backbone interact. energy: 3.773 local terms energy: -103.214160 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -19.268 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: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -322.416581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.416581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.754482 (E_RNA) where: Base-Base interactions energy: -224.889 where: short stacking energy: -88.783 Base-Backbone interact. energy: -0.713 local terms energy: -101.152947 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 4.338 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -358.139671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.139671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.416758 (E_RNA) where: Base-Base interactions energy: -237.095 where: short stacking energy: -99.331 Base-Backbone interact. energy: 0.601 local terms energy: -121.923052 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -319.289084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.289084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.789696 (E_RNA) where: Base-Base interactions energy: -216.121 where: short stacking energy: -94.009 Base-Backbone interact. energy: -1.244 local terms energy: -102.423913 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -17.541 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: 5 Temperature: 0.900000 Total energy: -424.755265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.755265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.837271 (E_RNA) where: Base-Base interactions energy: -294.387 where: short stacking energy: -129.826 Base-Backbone interact. energy: -0.210 local terms energy: -130.240181 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -412.545637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.545637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.707571 (E_RNA) where: Base-Base interactions energy: -267.387 where: short stacking energy: -126.044 Base-Backbone interact. energy: -0.429 local terms energy: -144.890867 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -351.926121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.926121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.191798 (E_RNA) where: Base-Base interactions energy: -241.876 where: short stacking energy: -105.627 Base-Backbone interact. energy: -0.320 local terms energy: -109.994952 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -17.057 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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -380.843143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.843143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.023428 (E_RNA) where: Base-Base interactions energy: -263.082 where: short stacking energy: -121.655 Base-Backbone interact. energy: -0.062 local terms energy: -117.879460 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -407.525503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.525503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.791857 (E_RNA) where: Base-Base interactions energy: -278.584 where: short stacking energy: -133.445 Base-Backbone interact. energy: -0.090 local terms energy: -129.117473 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -39.293 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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -370.568010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.568010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.028358 (E_RNA) where: Base-Base interactions energy: -247.024 where: short stacking energy: -104.983 Base-Backbone interact. energy: -1.048 local terms energy: -122.956675 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -274.312789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.312789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.884720 (E_RNA) where: Base-Base interactions energy: -190.362 where: short stacking energy: -82.151 Base-Backbone interact. energy: -0.265 local terms energy: -93.258110 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -2.975 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 9.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -346.515050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.515050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.546843 (E_RNA) where: Base-Base interactions energy: -235.209 where: short stacking energy: -95.310 Base-Backbone interact. energy: -1.160 local terms energy: -110.178222 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -24.301 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: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -288.109289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.109289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.970009 (E_RNA) where: Base-Base interactions energy: -198.505 where: short stacking energy: -74.583 Base-Backbone interact. energy: -1.114 local terms energy: -90.350912 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -326.726949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.726949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.061276 (E_RNA) where: Base-Base interactions energy: -215.175 where: short stacking energy: -81.145 Base-Backbone interact. energy: -0.631 local terms energy: -111.255571 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -14.488 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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -431.579599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.579599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.835088 (E_RNA) where: Base-Base interactions energy: -296.911 where: short stacking energy: -125.092 Base-Backbone interact. energy: -0.044 local terms energy: -134.880629 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -420.168176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.168176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.470967 (E_RNA) where: Base-Base interactions energy: -279.403 where: short stacking energy: -125.181 Base-Backbone interact. energy: -1.266 local terms energy: -139.801100 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -401.670870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.670870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.743769 (E_RNA) where: Base-Base interactions energy: -269.076 where: short stacking energy: -116.388 Base-Backbone interact. energy: -0.281 local terms energy: -132.385941 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -29.643 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -384.993561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.993561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.386537 (E_RNA) where: Base-Base interactions energy: -245.722 where: short stacking energy: -118.679 Base-Backbone interact. energy: -0.863 local terms energy: -138.801287 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -395.490042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.490042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.038001 (E_RNA) where: Base-Base interactions energy: -272.203 where: short stacking energy: -123.571 Base-Backbone interact. energy: 0.496 local terms energy: -124.331001 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -395.464103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.464103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.616722 (E_RNA) where: Base-Base interactions energy: -265.117 where: short stacking energy: -126.732 Base-Backbone interact. energy: -0.067 local terms energy: -130.432318 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -362.149174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.149174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.254980 (E_RNA) where: Base-Base interactions energy: -248.951 where: short stacking energy: -115.366 Base-Backbone interact. energy: -0.203 local terms energy: -113.100863 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -32.558 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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -284.652881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.652881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.751630 (E_RNA) where: Base-Base interactions energy: -174.958 where: short stacking energy: -84.058 Base-Backbone interact. energy: 0.870 local terms energy: -114.663872 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -315.939207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.939207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.418814 (E_RNA) where: Base-Base interactions energy: -207.675 where: short stacking energy: -82.697 Base-Backbone interact. energy: -1.168 local terms energy: -107.576403 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -19.393 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: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -328.803006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.803006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.189554 (E_RNA) where: Base-Base interactions energy: -227.636 where: short stacking energy: -101.135 Base-Backbone interact. energy: 0.306 local terms energy: -101.859191 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -25.736 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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -426.587605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.587605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.909670 (E_RNA) where: Base-Base interactions energy: -286.047 where: short stacking energy: -118.234 Base-Backbone interact. energy: -0.111 local terms energy: -140.751470 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -419.839944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.839944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.944509 (E_RNA) where: Base-Base interactions energy: -284.127 where: short stacking energy: -125.788 Base-Backbone interact. energy: -0.326 local terms energy: -135.492097 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -34.595 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: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -399.086518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.086518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.280807 (E_RNA) where: Base-Base interactions energy: -272.228 where: short stacking energy: -115.737 Base-Backbone interact. energy: -0.292 local terms energy: -126.760894 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -28.508 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: 7 Temperature: 1.050000 Total energy: -396.845309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.845309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.123173 (E_RNA) where: Base-Base interactions energy: -268.729 where: short stacking energy: -114.315 Base-Backbone interact. energy: -0.493 local terms energy: -127.901430 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -397.148832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.148832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.390634 (E_RNA) where: Base-Base interactions energy: -273.811 where: short stacking energy: -120.623 Base-Backbone interact. energy: -0.794 local terms energy: -122.785370 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -399.869630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.869630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.958943 (E_RNA) where: Base-Base interactions energy: -276.762 where: short stacking energy: -129.352 Base-Backbone interact. energy: -0.348 local terms energy: -122.848447 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -368.723472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.723472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.114233 (E_RNA) where: Base-Base interactions energy: -246.404 where: short stacking energy: -106.910 Base-Backbone interact. energy: -0.374 local terms energy: -122.336427 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -31.241 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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -335.022354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.022354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.371557 (E_RNA) where: Base-Base interactions energy: -236.504 where: short stacking energy: -97.811 Base-Backbone interact. energy: 0.101 local terms energy: -98.968569 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -310.852851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.852851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.664706 (E_RNA) where: Base-Base interactions energy: -207.831 where: short stacking energy: -85.442 Base-Backbone interact. energy: 0.364 local terms energy: -104.197006 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -22.052 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: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -322.883964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.883964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.841205 (E_RNA) where: Base-Base interactions energy: -214.888 where: short stacking energy: -89.963 Base-Backbone interact. energy: -0.213 local terms energy: -108.740516 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -445.055025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.055025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.391802 (E_RNA) where: Base-Base interactions energy: -295.159 where: short stacking energy: -142.741 Base-Backbone interact. energy: -0.137 local terms energy: -150.094960 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -429.327287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.327287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.782694 (E_RNA) where: Base-Base interactions energy: -287.211 where: short stacking energy: -143.287 Base-Backbone interact. energy: -0.596 local terms energy: -141.975504 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -403.471036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.471036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.698667 (E_RNA) where: Base-Base interactions energy: -277.902 where: short stacking energy: -121.191 Base-Backbone interact. energy: -0.286 local terms energy: -125.511078 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -385.073436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.073436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.224213 (E_RNA) where: Base-Base interactions energy: -260.736 where: short stacking energy: -108.054 Base-Backbone interact. energy: -0.326 local terms energy: -124.162347 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -21.928 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: 8 Temperature: 1.100000 Total energy: -379.281868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.281868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.481919 (E_RNA) where: Base-Base interactions energy: -254.585 where: short stacking energy: -114.299 Base-Backbone interact. energy: -0.260 local terms energy: -124.636710 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -29.246 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: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -379.619921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.619921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.723471 (E_RNA) where: Base-Base interactions energy: -252.719 where: short stacking energy: -117.158 Base-Backbone interact. energy: -0.107 local terms energy: -126.897575 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -372.597181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.597181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.866213 (E_RNA) where: Base-Base interactions energy: -246.533 where: short stacking energy: -112.905 Base-Backbone interact. energy: 1.923 local terms energy: -128.256084 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -343.207297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.207297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.445504 (E_RNA) where: Base-Base interactions energy: -241.552 where: short stacking energy: -100.522 Base-Backbone interact. energy: -0.908 local terms energy: -100.985307 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -337.764046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.764046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.866279 (E_RNA) where: Base-Base interactions energy: -221.313 where: short stacking energy: -95.440 Base-Backbone interact. energy: -0.795 local terms energy: -115.758260 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -24.730 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: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -303.455277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.455277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.400557 (E_RNA) where: Base-Base interactions energy: -199.511 where: short stacking energy: -87.806 Base-Backbone interact. energy: 1.526 local terms energy: -106.415262 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -22.049 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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -451.477939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.477939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.567471 (E_RNA) where: Base-Base interactions energy: -307.560 where: short stacking energy: -135.170 Base-Backbone interact. energy: -1.042 local terms energy: -142.965190 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -439.419478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.419478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.464462 (E_RNA) where: Base-Base interactions energy: -304.298 where: short stacking energy: -136.654 Base-Backbone interact. energy: -1.170 local terms energy: -133.995783 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -38.685 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: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -402.029104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.029104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.165093 (E_RNA) where: Base-Base interactions energy: -265.431 where: short stacking energy: -113.605 Base-Backbone interact. energy: -0.066 local terms energy: -136.668531 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -404.074887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.074887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.252857 (E_RNA) where: Base-Base interactions energy: -274.280 where: short stacking energy: -120.966 Base-Backbone interact. energy: -0.520 local terms energy: -129.453592 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -32.565 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: 9 Temperature: 1.100000 Total energy: -384.810244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.810244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.940645 (E_RNA) where: Base-Base interactions energy: -253.750 where: short stacking energy: -114.663 Base-Backbone interact. energy: -0.206 local terms energy: -130.984168 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -30.398 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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -371.216448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.216448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.254710 (E_RNA) where: Base-Base interactions energy: -241.509 where: short stacking energy: -99.476 Base-Backbone interact. energy: 0.390 local terms energy: -130.135137 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -28.378 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: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -369.816753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.816753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.142238 (E_RNA) where: Base-Base interactions energy: -245.594 where: short stacking energy: -109.860 Base-Backbone interact. energy: 0.540 local terms energy: -125.088511 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -25.991 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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -355.612862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.612862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.806875 (E_RNA) where: Base-Base interactions energy: -249.135 where: short stacking energy: -108.988 Base-Backbone interact. energy: -0.351 local terms energy: -106.320598 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -23.407 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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -336.984784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.984784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.357066 (E_RNA) where: Base-Base interactions energy: -228.874 where: short stacking energy: -101.413 Base-Backbone interact. energy: -0.853 local terms energy: -107.630368 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -25.967 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: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -325.982424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.982424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.211711 (E_RNA) where: Base-Base interactions energy: -226.422 where: short stacking energy: -89.626 Base-Backbone interact. energy: -0.872 local terms energy: -98.917874 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -24.123 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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -462.108013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.108013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.595509 (E_RNA) where: Base-Base interactions energy: -304.279 where: short stacking energy: -136.316 Base-Backbone interact. energy: -0.093 local terms energy: -158.224350 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -435.287954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.287954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.515468 (E_RNA) where: Base-Base interactions energy: -290.660 where: short stacking energy: -128.008 Base-Backbone interact. energy: -0.189 local terms energy: -144.666737 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -408.927563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.927563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.059730 (E_RNA) where: Base-Base interactions energy: -280.686 where: short stacking energy: -133.356 Base-Backbone interact. energy: -0.664 local terms energy: -127.709694 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -37.862 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -405.317554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.317554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.449327 (E_RNA) where: Base-Base interactions energy: -283.753 where: short stacking energy: -133.217 Base-Backbone interact. energy: -0.306 local terms energy: -121.390420 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -369.661147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.661147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.894218 (E_RNA) where: Base-Base interactions energy: -247.298 where: short stacking energy: -107.005 Base-Backbone interact. energy: -1.756 local terms energy: -120.839724 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -25.603 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: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -386.685955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.685955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.738316 (E_RNA) where: Base-Base interactions energy: -260.149 where: short stacking energy: -117.871 Base-Backbone interact. energy: 0.808 local terms energy: -127.397445 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -30.776 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: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -384.049884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.049884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.445149 (E_RNA) where: Base-Base interactions energy: -260.718 where: short stacking energy: -120.043 Base-Backbone interact. energy: 1.953 local terms energy: -125.679809 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -34.861 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: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -358.754248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.754248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.068447 (E_RNA) where: Base-Base interactions energy: -235.254 where: short stacking energy: -108.176 Base-Backbone interact. energy: -0.056 local terms energy: -123.758150 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -339.457488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.457488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.864387 (E_RNA) where: Base-Base interactions energy: -229.885 where: short stacking energy: -93.851 Base-Backbone interact. energy: -0.437 local terms energy: -109.542270 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -348.303152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.303152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.432561 (E_RNA) where: Base-Base interactions energy: -233.423 where: short stacking energy: -102.091 Base-Backbone interact. energy: -0.182 local terms energy: -114.827679 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -25.407 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: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -455.947868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.947868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.100184 (E_RNA) where: Base-Base interactions energy: -313.003 where: short stacking energy: -136.007 Base-Backbone interact. energy: -0.609 local terms energy: -142.488067 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -429.628104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.628104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.489714 (E_RNA) where: Base-Base interactions energy: -292.783 where: short stacking energy: -128.785 Base-Backbone interact. energy: 1.452 local terms energy: -139.158634 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -36.341 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: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -410.227542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.227542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.236307 (E_RNA) where: Base-Base interactions energy: -282.583 where: short stacking energy: -125.387 Base-Backbone interact. energy: -0.683 local terms energy: -126.971069 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -407.656944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.656944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.811471 (E_RNA) where: Base-Base interactions energy: -276.509 where: short stacking energy: -107.759 Base-Backbone interact. energy: -0.253 local terms energy: -131.050022 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -33.888 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: 11 Temperature: 1.100000 Total energy: -366.772354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.772354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.222261 (E_RNA) where: Base-Base interactions energy: -252.020 where: short stacking energy: -114.268 Base-Backbone interact. energy: -0.138 local terms energy: -115.064169 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -396.911247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.911247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.316168 (E_RNA) where: Base-Base interactions energy: -269.792 where: short stacking energy: -118.869 Base-Backbone interact. energy: 0.498 local terms energy: -128.022004 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -36.494 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: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -366.322669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.322669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.620110 (E_RNA) where: Base-Base interactions energy: -240.663 where: short stacking energy: -113.646 Base-Backbone interact. energy: -0.486 local terms energy: -125.470830 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -36.447 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: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -338.272695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.272695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.587604 (E_RNA) where: Base-Base interactions energy: -229.164 where: short stacking energy: -99.459 Base-Backbone interact. energy: 1.261 local terms energy: -110.684972 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -27.222 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: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -341.841847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.841847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.114867 (E_RNA) where: Base-Base interactions energy: -228.734 where: short stacking energy: -99.272 Base-Backbone interact. energy: -0.582 local terms energy: -112.799500 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -330.543280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.543280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.685312 (E_RNA) where: Base-Base interactions energy: -232.085 where: short stacking energy: -97.261 Base-Backbone interact. energy: 0.696 local terms energy: -99.296214 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -17.849 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: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -461.424360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.424360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.563879 (E_RNA) where: Base-Base interactions energy: -318.195 where: short stacking energy: -144.585 Base-Backbone interact. energy: -0.171 local terms energy: -143.198524 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -42.787 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: 12 Temperature: 0.950000 Total energy: -438.790386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.790386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.222844 (E_RNA) where: Base-Base interactions energy: -300.173 where: short stacking energy: -133.316 Base-Backbone interact. energy: -0.417 local terms energy: -138.633345 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -34.256 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: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -420.430010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.430010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.699376 (E_RNA) where: Base-Base interactions energy: -282.073 where: short stacking energy: -126.968 Base-Backbone interact. energy: -0.092 local terms energy: -138.535059 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -388.026332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.026332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.238212 (E_RNA) where: Base-Base interactions energy: -263.736 where: short stacking energy: -119.231 Base-Backbone interact. energy: -0.242 local terms energy: -124.260565 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -32.464 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: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -415.977906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.977906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.122679 (E_RNA) where: Base-Base interactions energy: -290.085 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.090 local terms energy: -125.947689 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -368.142563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.142563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.215124 (E_RNA) where: Base-Base interactions energy: -240.252 where: short stacking energy: -104.444 Base-Backbone interact. energy: -0.701 local terms energy: -127.262357 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -31.720 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: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -363.966728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.966728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.077488 (E_RNA) where: Base-Base interactions energy: -245.683 where: short stacking energy: -102.136 Base-Backbone interact. energy: -0.166 local terms energy: -118.228270 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -356.365445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.365445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.804025 (E_RNA) where: Base-Base interactions energy: -231.362 where: short stacking energy: -105.200 Base-Backbone interact. energy: -0.127 local terms energy: -125.315398 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -334.438785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.438785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.499049 (E_RNA) where: Base-Base interactions energy: -217.910 where: short stacking energy: -96.739 Base-Backbone interact. energy: -0.160 local terms energy: -116.428702 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -25.790 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: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -339.734371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.734371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.888363 (E_RNA) where: Base-Base interactions energy: -235.024 where: short stacking energy: -99.727 Base-Backbone interact. energy: -1.740 local terms energy: -103.123705 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -24.051 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: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -462.784368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.784368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.007377 (E_RNA) where: Base-Base interactions energy: -320.973 where: short stacking energy: -140.447 Base-Backbone interact. energy: -0.460 local terms energy: -141.574544 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -418.251989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.251989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.450889 (E_RNA) where: Base-Base interactions energy: -276.479 where: short stacking energy: -123.525 Base-Backbone interact. energy: -0.765 local terms energy: -141.206670 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -32.783 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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -394.039127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.039127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.077301 (E_RNA) where: Base-Base interactions energy: -259.578 where: short stacking energy: -111.370 Base-Backbone interact. energy: -0.445 local terms energy: -134.054174 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -413.599483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.599483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.727266 (E_RNA) where: Base-Base interactions energy: -269.398 where: short stacking energy: -119.713 Base-Backbone interact. energy: -0.978 local terms energy: -143.351307 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -388.125077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.125077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.313137 (E_RNA) where: Base-Base interactions energy: -256.932 where: short stacking energy: -103.754 Base-Backbone interact. energy: 0.267 local terms energy: -131.648566 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -365.804966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.804966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.950843 (E_RNA) where: Base-Base interactions energy: -245.734 where: short stacking energy: -115.288 Base-Backbone interact. energy: 0.511 local terms energy: -120.727662 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -363.084646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.084646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.669294 (E_RNA) where: Base-Base interactions energy: -235.785 where: short stacking energy: -97.543 Base-Backbone interact. energy: -0.231 local terms energy: -127.653702 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -32.852 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: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -343.450290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.450290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.549676 (E_RNA) where: Base-Base interactions energy: -241.853 where: short stacking energy: -100.969 Base-Backbone interact. energy: -1.255 local terms energy: -100.441182 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -9.843 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -30.482 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: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -352.889839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.889839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.151453 (E_RNA) where: Base-Base interactions energy: -234.917 where: short stacking energy: -107.766 Base-Backbone interact. energy: -0.359 local terms energy: -117.875024 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -323.405531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.405531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.908833 (E_RNA) where: Base-Base interactions energy: -216.199 where: short stacking energy: -96.375 Base-Backbone interact. energy: 1.249 local terms energy: -108.958689 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -22.801 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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -461.722122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.722122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.861405 (E_RNA) where: Base-Base interactions energy: -309.427 where: short stacking energy: -136.826 Base-Backbone interact. energy: -0.127 local terms energy: -152.307282 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -434.309181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.309181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.540908 (E_RNA) where: Base-Base interactions energy: -298.235 where: short stacking energy: -126.830 Base-Backbone interact. energy: -1.252 local terms energy: -135.053316 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -34.472 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: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -421.424014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.424014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.702019 (E_RNA) where: Base-Base interactions energy: -274.491 where: short stacking energy: -136.451 Base-Backbone interact. energy: -0.215 local terms energy: -146.995778 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -392.998160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.998160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.268047 (E_RNA) where: Base-Base interactions energy: -255.182 where: short stacking energy: -119.244 Base-Backbone interact. energy: -0.609 local terms energy: -137.476769 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -386.635386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.635386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.835327 (E_RNA) where: Base-Base interactions energy: -263.586 where: short stacking energy: -115.877 Base-Backbone interact. energy: -0.855 local terms energy: -122.394991 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -27.257 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: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -403.340094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.340094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.439013 (E_RNA) where: Base-Base interactions energy: -269.894 where: short stacking energy: -120.497 Base-Backbone interact. energy: -0.754 local terms energy: -132.790508 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -38.583 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: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -360.942226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.942226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.005303 (E_RNA) where: Base-Base interactions energy: -254.350 where: short stacking energy: -102.878 Base-Backbone interact. energy: -0.112 local terms energy: -106.544154 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -350.281520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.281520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.546929 (E_RNA) where: Base-Base interactions energy: -235.572 where: short stacking energy: -99.985 Base-Backbone interact. energy: -1.006 local terms energy: -113.969789 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -336.716896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.716896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.798023 (E_RNA) where: Base-Base interactions energy: -223.149 where: short stacking energy: -100.417 Base-Backbone interact. energy: -0.947 local terms energy: -112.701680 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -20.152 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -322.906125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.906125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.138440 (E_RNA) where: Base-Base interactions energy: -219.746 where: short stacking energy: -88.565 Base-Backbone interact. energy: 2.927 local terms energy: -106.319367 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -462.266431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.266431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.372835 (E_RNA) where: Base-Base interactions energy: -308.094 where: short stacking energy: -137.862 Base-Backbone interact. energy: -0.586 local terms energy: -153.692722 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -427.995399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.995399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.100692 (E_RNA) where: Base-Base interactions energy: -280.808 where: short stacking energy: -126.318 Base-Backbone interact. energy: -0.114 local terms energy: -147.178749 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -425.094277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.094277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.324926 (E_RNA) where: Base-Base interactions energy: -281.016 where: short stacking energy: -133.604 Base-Backbone interact. energy: -0.934 local terms energy: -143.375063 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -35.753 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: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -397.695852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.695852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.847370 (E_RNA) where: Base-Base interactions energy: -273.784 where: short stacking energy: -122.927 Base-Backbone interact. energy: -0.545 local terms energy: -123.517987 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -26.184 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: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -394.937983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.937983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.083984 (E_RNA) where: Base-Base interactions energy: -262.609 where: short stacking energy: -108.695 Base-Backbone interact. energy: -0.141 local terms energy: -132.333810 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -404.048495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.048495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.109679 (E_RNA) where: Base-Base interactions energy: -275.014 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.025 local terms energy: -129.071274 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -33.548 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: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -372.286728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.286728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.371890 (E_RNA) where: Base-Base interactions energy: -256.685 where: short stacking energy: -110.195 Base-Backbone interact. energy: -0.970 local terms energy: -114.716808 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -29.520 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: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -357.057279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.057279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.139500 (E_RNA) where: Base-Base interactions energy: -246.315 where: short stacking energy: -97.863 Base-Backbone interact. energy: -0.887 local terms energy: -109.937197 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -25.863 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: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -343.414462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.414462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.517031 (E_RNA) where: Base-Base interactions energy: -227.161 where: short stacking energy: -93.472 Base-Backbone interact. energy: -0.377 local terms energy: -115.978928 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -318.943014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.943014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.085492 (E_RNA) where: Base-Base interactions energy: -209.732 where: short stacking energy: -88.760 Base-Backbone interact. energy: -0.125 local terms energy: -109.228591 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -18.773 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: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -463.036209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.036209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.184024 (E_RNA) where: Base-Base interactions energy: -309.860 where: short stacking energy: -140.136 Base-Backbone interact. energy: -0.131 local terms energy: -153.193867 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -42.802 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: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -424.702214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.702214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.900256 (E_RNA) where: Base-Base interactions energy: -276.409 where: short stacking energy: -124.940 Base-Backbone interact. energy: -1.426 local terms energy: -147.065218 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -34.250 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -416.819404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.819404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.132772 (E_RNA) where: Base-Base interactions energy: -277.849 where: short stacking energy: -126.116 Base-Backbone interact. energy: -0.434 local terms energy: -138.849905 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -32.433 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: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -414.894769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.894769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.168360 (E_RNA) where: Base-Base interactions energy: -270.237 where: short stacking energy: -124.748 Base-Backbone interact. energy: 0.290 local terms energy: -145.221262 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -384.897557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.897557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.368567 (E_RNA) where: Base-Base interactions energy: -258.519 where: short stacking energy: -118.419 Base-Backbone interact. energy: -0.112 local terms energy: -126.737636 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -27.181 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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -375.901086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.901086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.157643 (E_RNA) where: Base-Base interactions energy: -252.807 where: short stacking energy: -109.396 Base-Backbone interact. energy: -0.581 local terms energy: -122.769181 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -379.911844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.911844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.056272 (E_RNA) where: Base-Base interactions energy: -253.614 where: short stacking energy: -110.131 Base-Backbone interact. energy: -0.249 local terms energy: -126.192777 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -360.329714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.329714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.620093 (E_RNA) where: Base-Base interactions energy: -243.989 where: short stacking energy: -109.444 Base-Backbone interact. energy: -0.037 local terms energy: -116.593903 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -28.408 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: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -330.772999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.772999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.882931 (E_RNA) where: Base-Base interactions energy: -225.172 where: short stacking energy: -98.232 Base-Backbone interact. energy: 0.190 local terms energy: -105.900387 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -21.171 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: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -330.537867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.537867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.692000 (E_RNA) where: Base-Base interactions energy: -238.317 where: short stacking energy: -97.737 Base-Backbone interact. energy: -0.427 local terms energy: -91.948477 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -21.341 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: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -452.702323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.702323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.933343 (E_RNA) where: Base-Base interactions energy: -310.068 where: short stacking energy: -137.919 Base-Backbone interact. energy: -0.685 local terms energy: -142.180911 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -40.262 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: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -438.705102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.705102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.726619 (E_RNA) where: Base-Base interactions energy: -287.007 where: short stacking energy: -146.972 Base-Backbone interact. energy: -0.921 local terms energy: -150.798703 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -42.690 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: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -417.169464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.169464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.411360 (E_RNA) where: Base-Base interactions energy: -271.294 where: short stacking energy: -121.861 Base-Backbone interact. energy: -1.977 local terms energy: -144.139956 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -36.799 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: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -427.666460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.666460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.725614 (E_RNA) where: Base-Base interactions energy: -294.507 where: short stacking energy: -132.603 Base-Backbone interact. energy: -0.107 local terms energy: -133.111281 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -387.751496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.751496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.027121 (E_RNA) where: Base-Base interactions energy: -263.842 where: short stacking energy: -118.054 Base-Backbone interact. energy: 0.439 local terms energy: -124.623829 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -28.384 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: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -387.404535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.404535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.623517 (E_RNA) where: Base-Base interactions energy: -259.986 where: short stacking energy: -125.281 Base-Backbone interact. energy: -0.485 local terms energy: -127.151599 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -36.265 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: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -378.230068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.230068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.517503 (E_RNA) where: Base-Base interactions energy: -253.292 where: short stacking energy: -110.316 Base-Backbone interact. energy: -0.386 local terms energy: -124.839677 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -357.824721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.824721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.989895 (E_RNA) where: Base-Base interactions energy: -246.085 where: short stacking energy: -108.145 Base-Backbone interact. energy: 0.350 local terms energy: -112.254750 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -29.239 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: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -335.498600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.498600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.087057 (E_RNA) where: Base-Base interactions energy: -229.085 where: short stacking energy: -103.292 Base-Backbone interact. energy: -1.669 local terms energy: -105.333347 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -328.964290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.964290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.130578 (E_RNA) where: Base-Base interactions energy: -222.998 where: short stacking energy: -90.397 Base-Backbone interact. energy: -0.134 local terms energy: -105.998582 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -22.527 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: 18 Temperature: 0.900000 Total energy: -454.707932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.707932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.719020 (E_RNA) where: Base-Base interactions energy: -308.186 where: short stacking energy: -132.465 Base-Backbone interact. energy: -0.901 local terms energy: -145.631661 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.011 (S_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: -437.136457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.136457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.233042 (E_RNA) where: Base-Base interactions energy: -297.664 where: short stacking energy: -129.464 Base-Backbone interact. energy: -0.614 local terms energy: -138.955855 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -434.442589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.442589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.734640 (E_RNA) where: Base-Base interactions energy: -296.265 where: short stacking energy: -134.116 Base-Backbone interact. energy: -0.034 local terms energy: -138.435386 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -36.869 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: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -429.096480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.096480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.228559 (E_RNA) where: Base-Base interactions energy: -297.782 where: short stacking energy: -133.693 Base-Backbone interact. energy: 2.014 local terms energy: -133.460529 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -396.982336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.982336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.066292 (E_RNA) where: Base-Base interactions energy: -277.389 where: short stacking energy: -116.108 Base-Backbone interact. energy: -0.044 local terms energy: -119.632703 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -384.476730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.476730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.626590 (E_RNA) where: Base-Base interactions energy: -264.345 where: short stacking energy: -124.600 Base-Backbone interact. energy: -0.590 local terms energy: -119.691508 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -31.836 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: 18 Temperature: 1.200000 Total energy: -371.175978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.175978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.279108 (E_RNA) where: Base-Base interactions energy: -248.474 where: short stacking energy: -106.030 Base-Backbone interact. energy: -1.563 local terms energy: -121.242166 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -362.372036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.372036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.788876 (E_RNA) where: Base-Base interactions energy: -242.012 where: short stacking energy: -100.943 Base-Backbone interact. energy: -0.182 local terms energy: -120.594899 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -336.861363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.861363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.938752 (E_RNA) where: Base-Base interactions energy: -221.792 where: short stacking energy: -91.026 Base-Backbone interact. energy: -1.159 local terms energy: -113.988075 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -17.678 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: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -324.475420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.475420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.062681 (E_RNA) where: Base-Base interactions energy: -216.305 where: short stacking energy: -91.841 Base-Backbone interact. energy: 0.920 local terms energy: -109.678437 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -449.519581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.519581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.552410 (E_RNA) where: Base-Base interactions energy: -301.123 where: short stacking energy: -131.759 Base-Backbone interact. energy: -0.759 local terms energy: -147.669982 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -37.536 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: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -442.087717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.087717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.285185 (E_RNA) where: Base-Base interactions energy: -303.518 where: short stacking energy: -134.876 Base-Backbone interact. energy: -0.010 local terms energy: -138.756939 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -38.481 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: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -435.672498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.672498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.725581 (E_RNA) where: Base-Base interactions energy: -297.986 where: short stacking energy: -131.745 Base-Backbone interact. energy: -0.761 local terms energy: -136.978815 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -421.757590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.757590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.899776 (E_RNA) where: Base-Base interactions energy: -286.383 where: short stacking energy: -131.027 Base-Backbone interact. energy: -0.054 local terms energy: -135.461964 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -400.636856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.636856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.881148 (E_RNA) where: Base-Base interactions energy: -269.210 where: short stacking energy: -128.064 Base-Backbone interact. energy: -0.776 local terms energy: -130.894631 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -30.087 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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -367.419250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.419250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.790492 (E_RNA) where: Base-Base interactions energy: -247.686 where: short stacking energy: -108.723 Base-Backbone interact. energy: -0.559 local terms energy: -119.545950 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -382.186919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.186919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.551960 (E_RNA) where: Base-Base interactions energy: -263.254 where: short stacking energy: -112.941 Base-Backbone interact. energy: -0.252 local terms energy: -119.045980 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -347.680167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.680167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.000135 (E_RNA) where: Base-Base interactions energy: -234.358 where: short stacking energy: -100.553 Base-Backbone interact. energy: -1.390 local terms energy: -112.252171 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -342.347938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.347938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.725026 (E_RNA) where: Base-Base interactions energy: -222.494 where: short stacking energy: -93.677 Base-Backbone interact. energy: -0.211 local terms energy: -121.019100 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -25.729 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: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -322.566666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.566666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.726504 (E_RNA) where: Base-Base interactions energy: -217.685 where: short stacking energy: -86.134 Base-Backbone interact. energy: -0.623 local terms energy: -104.418425 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -21.991 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: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -457.710562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.710562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.784272 (E_RNA) where: Base-Base interactions energy: -314.212 where: short stacking energy: -146.401 Base-Backbone interact. energy: -0.006 local terms energy: -143.565697 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -430.427994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.427994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.612963 (E_RNA) where: Base-Base interactions energy: -287.961 where: short stacking energy: -133.549 Base-Backbone interact. energy: -0.390 local terms energy: -142.261842 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -41.494 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: 20 Temperature: 1.000000 Total energy: -441.027276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.027276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.123315 (E_RNA) where: Base-Base interactions energy: -308.148 where: short stacking energy: -131.868 Base-Backbone interact. energy: -0.021 local terms energy: -132.954707 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -39.599 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: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -413.590759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.590759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.963481 (E_RNA) where: Base-Base interactions energy: -277.633 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.759 local terms energy: -135.571900 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -387.023178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.023178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.424564 (E_RNA) where: Base-Base interactions energy: -255.817 where: short stacking energy: -117.614 Base-Backbone interact. energy: -0.310 local terms energy: -131.296929 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -34.812 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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -366.654607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.654607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.717422 (E_RNA) where: Base-Base interactions energy: -242.353 where: short stacking energy: -102.728 Base-Backbone interact. energy: -0.453 local terms energy: -123.910872 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -369.890431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.890431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.034142 (E_RNA) where: Base-Base interactions energy: -249.954 where: short stacking energy: -110.236 Base-Backbone interact. energy: -0.392 local terms energy: -119.688045 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -344.829976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.829976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.049477 (E_RNA) where: Base-Base interactions energy: -231.530 where: short stacking energy: -101.831 Base-Backbone interact. energy: 0.201 local terms energy: -113.720368 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -344.894710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.894710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.502005 (E_RNA) where: Base-Base interactions energy: -239.960 where: short stacking energy: -95.840 Base-Backbone interact. energy: -0.658 local terms energy: -104.884687 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -23.056 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: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -329.872539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.872539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.108043 (E_RNA) where: Base-Base interactions energy: -224.535 where: short stacking energy: -98.895 Base-Backbone interact. energy: 0.179 local terms energy: -105.751789 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -26.649 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: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -441.817051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.817051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.929752 (E_RNA) where: Base-Base interactions energy: -301.843 where: short stacking energy: -139.564 Base-Backbone interact. energy: -0.848 local terms energy: -139.239375 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -40.770 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: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -431.726748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.726748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.787026 (E_RNA) where: Base-Base interactions energy: -295.024 where: short stacking energy: -125.590 Base-Backbone interact. energy: 2.564 local terms energy: -139.326387 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -36.338 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: 21 Temperature: 1.000000 Total energy: -428.280224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.280224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.728810 (E_RNA) where: Base-Base interactions energy: -300.402 where: short stacking energy: -130.060 Base-Backbone interact. energy: -0.030 local terms energy: -128.296866 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -39.087 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: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -390.954179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.954179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.099413 (E_RNA) where: Base-Base interactions energy: -264.456 where: short stacking energy: -116.383 Base-Backbone interact. energy: -0.670 local terms energy: -125.973383 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -28.288 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: 21 Temperature: 1.100000 Total energy: -395.953417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.953417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.306688 (E_RNA) where: Base-Base interactions energy: -265.559 where: short stacking energy: -124.000 Base-Backbone interact. energy: -0.343 local terms energy: -130.405421 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -32.919 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: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -369.490833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.490833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.842072 (E_RNA) where: Base-Base interactions energy: -245.998 where: short stacking energy: -109.969 Base-Backbone interact. energy: -0.616 local terms energy: -123.227727 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -370.465719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.465719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.612139 (E_RNA) where: Base-Base interactions energy: -255.897 where: short stacking energy: -110.048 Base-Backbone interact. energy: -0.912 local terms energy: -113.803644 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -31.953 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: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -351.471837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.471837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.324090 (E_RNA) where: Base-Base interactions energy: -235.375 where: short stacking energy: -109.823 Base-Backbone interact. energy: -0.684 local terms energy: -118.264596 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -337.408987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.408987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.848629 (E_RNA) where: Base-Base interactions energy: -221.422 where: short stacking energy: -105.643 Base-Backbone interact. energy: -0.083 local terms energy: -116.343109 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -26.588 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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -335.794917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.794917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.011279 (E_RNA) where: Base-Base interactions energy: -237.024 where: short stacking energy: -102.126 Base-Backbone interact. energy: -0.492 local terms energy: -98.495522 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -1.299 tors. eta vs tors. theta energy: -23.411 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: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -439.794946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.794946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.973539 (E_RNA) where: Base-Base interactions energy: -284.820 where: short stacking energy: -135.247 Base-Backbone interact. energy: -1.277 local terms energy: -153.876979 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -435.320243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.320243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.466181 (E_RNA) where: Base-Base interactions energy: -300.432 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.653 local terms energy: -134.380898 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -417.884343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.884343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.157500 (E_RNA) where: Base-Base interactions energy: -279.111 where: short stacking energy: -115.461 Base-Backbone interact. energy: -0.569 local terms energy: -138.478142 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -34.026 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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -397.228203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.228203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.473065 (E_RNA) where: Base-Base interactions energy: -249.252 where: short stacking energy: -118.057 Base-Backbone interact. energy: 0.755 local terms energy: -148.976430 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -33.246 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: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -374.782817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.782817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.312550 (E_RNA) where: Base-Base interactions energy: -246.985 where: short stacking energy: -102.607 Base-Backbone interact. energy: -0.568 local terms energy: -127.759906 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -388.741636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.741636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.886563 (E_RNA) where: Base-Base interactions energy: -259.218 where: short stacking energy: -111.457 Base-Backbone interact. energy: -1.297 local terms energy: -128.371176 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -353.496706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.496706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.907469 (E_RNA) where: Base-Base interactions energy: -237.760 where: short stacking energy: -103.423 Base-Backbone interact. energy: -0.323 local terms energy: -115.824388 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -354.538125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.538125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.789242 (E_RNA) where: Base-Base interactions energy: -245.851 where: short stacking energy: -101.912 Base-Backbone interact. energy: 0.656 local terms energy: -109.593816 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -338.939683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.939683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.317308 (E_RNA) where: Base-Base interactions energy: -226.781 where: short stacking energy: -97.707 Base-Backbone interact. energy: -0.363 local terms energy: -112.173404 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -329.826765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.826765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.210914 (E_RNA) where: Base-Base interactions energy: -225.438 where: short stacking energy: -93.840 Base-Backbone interact. energy: 1.355 local terms energy: -106.128095 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -439.651906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.651906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.925689 (E_RNA) where: Base-Base interactions energy: -295.496 where: short stacking energy: -138.050 Base-Backbone interact. energy: 1.775 local terms energy: -146.205179 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -39.861 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: 23 Temperature: 0.950000 Total energy: -445.509149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.509149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.619346 (E_RNA) where: Base-Base interactions energy: -303.171 where: short stacking energy: -128.268 Base-Backbone interact. energy: -0.395 local terms energy: -142.053519 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -400.942128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.942128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.972721 (E_RNA) where: Base-Base interactions energy: -263.509 where: short stacking energy: -115.783 Base-Backbone interact. energy: -0.297 local terms energy: -137.166433 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -28.962 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: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -376.293195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.293195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.334626 (E_RNA) where: Base-Base interactions energy: -249.605 where: short stacking energy: -114.672 Base-Backbone interact. energy: -0.076 local terms energy: -126.653904 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -386.434449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.434449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.881092 (E_RNA) where: Base-Base interactions energy: -262.210 where: short stacking energy: -107.777 Base-Backbone interact. energy: -0.461 local terms energy: -124.210585 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -395.887229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.887229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.121546 (E_RNA) where: Base-Base interactions energy: -265.234 where: short stacking energy: -116.617 Base-Backbone interact. energy: -0.183 local terms energy: -130.704839 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -29.774 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: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -368.434470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.434470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.558142 (E_RNA) where: Base-Base interactions energy: -252.129 where: short stacking energy: -106.645 Base-Backbone interact. energy: 1.101 local terms energy: -117.530207 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -350.238115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.238115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.302273 (E_RNA) where: Base-Base interactions energy: -239.338 where: short stacking energy: -115.436 Base-Backbone interact. energy: -0.106 local terms energy: -110.858365 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -361.727944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.727944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.132863 (E_RNA) where: Base-Base interactions energy: -238.543 where: short stacking energy: -93.100 Base-Backbone interact. energy: -0.792 local terms energy: -122.798065 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -22.927 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: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -326.324422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.324422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.732633 (E_RNA) where: Base-Base interactions energy: -214.572 where: short stacking energy: -92.251 Base-Backbone interact. energy: -0.432 local terms energy: -111.728729 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -21.020 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: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -442.040180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.040180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.116245 (E_RNA) where: Base-Base interactions energy: -302.483 where: short stacking energy: -121.971 Base-Backbone interact. energy: -1.738 local terms energy: -137.895327 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -440.845378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.845378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.931250 (E_RNA) where: Base-Base interactions energy: -297.758 where: short stacking energy: -125.862 Base-Backbone interact. energy: 0.118 local terms energy: -143.291440 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -391.979932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.979932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.229332 (E_RNA) where: Base-Base interactions energy: -254.399 where: short stacking energy: -104.323 Base-Backbone interact. energy: -0.995 local terms energy: -136.835701 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -29.395 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: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -400.302304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.302304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.527990 (E_RNA) where: Base-Base interactions energy: -264.601 where: short stacking energy: -123.002 Base-Backbone interact. energy: -0.040 local terms energy: -135.886242 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -407.015970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.015970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.325363 (E_RNA) where: Base-Base interactions energy: -275.096 where: short stacking energy: -127.494 Base-Backbone interact. energy: 0.484 local terms energy: -132.713293 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -388.044060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.044060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.191454 (E_RNA) where: Base-Base interactions energy: -262.208 where: short stacking energy: -114.191 Base-Backbone interact. energy: -1.108 local terms energy: -124.875050 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -24.672 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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -373.369819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.369819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.696320 (E_RNA) where: Base-Base interactions energy: -253.042 where: short stacking energy: -111.369 Base-Backbone interact. energy: 0.037 local terms energy: -120.690775 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -354.820520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.820520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.074900 (E_RNA) where: Base-Base interactions energy: -231.974 where: short stacking energy: -97.719 Base-Backbone interact. energy: -0.696 local terms energy: -122.404985 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -27.136 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: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -350.063163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.063163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.799862 (E_RNA) where: Base-Base interactions energy: -237.266 where: short stacking energy: -108.854 Base-Backbone interact. energy: -0.067 local terms energy: -113.466297 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -27.646 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: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -314.709615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.219929 (E_RNA) where: Base-Base interactions energy: -215.397 where: short stacking energy: -85.070 Base-Backbone interact. energy: 0.877 local terms energy: -100.700263 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -451.838986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.838986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.013019 (E_RNA) where: Base-Base interactions energy: -308.358 where: short stacking energy: -133.559 Base-Backbone interact. energy: -0.362 local terms energy: -143.293124 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -434.065590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.065590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.158715 (E_RNA) where: Base-Base interactions energy: -291.442 where: short stacking energy: -125.111 Base-Backbone interact. energy: -0.056 local terms energy: -142.661075 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -36.986 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: 25 Temperature: 1.000000 Total energy: -418.058764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.058764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.091766 (E_RNA) where: Base-Base interactions energy: -283.198 where: short stacking energy: -124.090 Base-Backbone interact. energy: -0.329 local terms energy: -134.564653 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -32.299 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: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -424.787611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.787611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.114359 (E_RNA) where: Base-Base interactions energy: -281.388 where: short stacking energy: -133.150 Base-Backbone interact. energy: -0.460 local terms energy: -143.266533 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -38.757 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: 25 Temperature: 1.100000 Total energy: -386.644866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.644866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.682898 (E_RNA) where: Base-Base interactions energy: -266.170 where: short stacking energy: -122.148 Base-Backbone interact. energy: -0.112 local terms energy: -120.400802 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -392.627929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.627929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.654554 (E_RNA) where: Base-Base interactions energy: -267.670 where: short stacking energy: -110.627 Base-Backbone interact. energy: -0.827 local terms energy: -124.158010 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -29.505 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: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -367.234320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.234320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.591110 (E_RNA) where: Base-Base interactions energy: -251.779 where: short stacking energy: -116.409 Base-Backbone interact. energy: -0.503 local terms energy: -115.309905 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -349.399149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.399149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.677519 (E_RNA) where: Base-Base interactions energy: -225.082 where: short stacking energy: -97.966 Base-Backbone interact. energy: -0.759 local terms energy: -123.836567 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -28.606 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: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -335.101626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.101626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.355195 (E_RNA) where: Base-Base interactions energy: -229.455 where: short stacking energy: -96.210 Base-Backbone interact. energy: -0.147 local terms energy: -105.753440 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -16.656 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: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -317.082357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.082357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.338059 (E_RNA) where: Base-Base interactions energy: -212.478 where: short stacking energy: -90.689 Base-Backbone interact. energy: -0.717 local terms energy: -104.143383 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -22.314 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: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -447.674091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.674091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.914935 (E_RNA) where: Base-Base interactions energy: -305.613 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.265 local terms energy: -142.037556 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -37.034 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: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -447.790969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.790969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.367127 (E_RNA) where: Base-Base interactions energy: -311.818 where: short stacking energy: -133.879 Base-Backbone interact. energy: -0.023 local terms energy: -136.526396 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -435.060702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.060702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.363807 (E_RNA) where: Base-Base interactions energy: -285.647 where: short stacking energy: -125.071 Base-Backbone interact. energy: 0.688 local terms energy: -150.405144 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -416.292207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.292207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.371296 (E_RNA) where: Base-Base interactions energy: -282.218 where: short stacking energy: -127.531 Base-Backbone interact. energy: -0.804 local terms energy: -133.349858 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -409.793522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.793522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.871053 (E_RNA) where: Base-Base interactions energy: -273.304 where: short stacking energy: -120.771 Base-Backbone interact. energy: -0.407 local terms energy: -136.160156 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -34.076 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: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -405.227010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.227010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.416812 (E_RNA) where: Base-Base interactions energy: -277.155 where: short stacking energy: -129.435 Base-Backbone interact. energy: 0.094 local terms energy: -128.355462 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -31.423 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: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -380.012516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.012516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.043853 (E_RNA) where: Base-Base interactions energy: -256.430 where: short stacking energy: -114.602 Base-Backbone interact. energy: -1.085 local terms energy: -122.528399 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -27.856 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: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -341.730427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.730427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.070142 (E_RNA) where: Base-Base interactions energy: -232.627 where: short stacking energy: -92.595 Base-Backbone interact. energy: -0.461 local terms energy: -108.982172 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -20.816 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: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -362.483417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.483417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.751113 (E_RNA) where: Base-Base interactions energy: -232.728 where: short stacking energy: -99.073 Base-Backbone interact. energy: -0.227 local terms energy: -129.796543 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -30.759 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: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -318.380970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.380970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.726601 (E_RNA) where: Base-Base interactions energy: -211.801 where: short stacking energy: -89.513 Base-Backbone interact. energy: -0.515 local terms energy: -106.411472 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -21.262 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: 27 Temperature: 0.900000 Total energy: -450.313339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.313339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.390350 (E_RNA) where: Base-Base interactions energy: -300.607 where: short stacking energy: -132.418 Base-Backbone interact. energy: -1.616 local terms energy: -148.166856 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -39.481 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: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -443.238925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.238925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.470600 (E_RNA) where: Base-Base interactions energy: -308.185 where: short stacking energy: -130.634 Base-Backbone interact. energy: -0.588 local terms energy: -134.697262 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -443.577176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.577176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.741154 (E_RNA) where: Base-Base interactions energy: -306.614 where: short stacking energy: -132.705 Base-Backbone interact. energy: -0.910 local terms energy: -136.217778 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -36.098 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -412.195326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.195326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.628899 (E_RNA) where: Base-Base interactions energy: -274.554 where: short stacking energy: -119.535 Base-Backbone interact. energy: -0.591 local terms energy: -137.483974 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -29.923 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: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -396.634584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.634584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.769198 (E_RNA) where: Base-Base interactions energy: -265.271 where: short stacking energy: -113.817 Base-Backbone interact. energy: -0.396 local terms energy: -131.102764 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -366.044233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.044233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.446503 (E_RNA) where: Base-Base interactions energy: -252.214 where: short stacking energy: -105.086 Base-Backbone interact. energy: 1.648 local terms energy: -115.880552 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -373.594469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.594469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.012137 (E_RNA) where: Base-Base interactions energy: -258.985 where: short stacking energy: -110.890 Base-Backbone interact. energy: 0.738 local terms energy: -115.765081 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -28.823 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: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -347.858636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.858636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.058272 (E_RNA) where: Base-Base interactions energy: -227.281 where: short stacking energy: -96.242 Base-Backbone interact. energy: -0.282 local terms energy: -120.495865 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -22.651 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: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -347.322325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.322325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.939646 (E_RNA) where: Base-Base interactions energy: -227.586 where: short stacking energy: -100.215 Base-Backbone interact. energy: -0.414 local terms energy: -119.940380 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -26.052 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: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -336.008209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.008209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.226660 (E_RNA) where: Base-Base interactions energy: -235.211 where: short stacking energy: -97.298 Base-Backbone interact. energy: 5.797 local terms energy: -106.812544 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -24.174 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: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -460.887716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.887716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.945525 (E_RNA) where: Base-Base interactions energy: -320.929 where: short stacking energy: -133.647 Base-Backbone interact. energy: -0.304 local terms energy: -139.712235 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -439.627533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.627533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.951873 (E_RNA) where: Base-Base interactions energy: -297.013 where: short stacking energy: -136.413 Base-Backbone interact. energy: -0.244 local terms energy: -142.694833 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -422.578090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.578090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.762747 (E_RNA) where: Base-Base interactions energy: -294.829 where: short stacking energy: -123.466 Base-Backbone interact. energy: -0.392 local terms energy: -127.541617 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -31.399 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: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -430.029811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.029811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.188707 (E_RNA) where: Base-Base interactions energy: -297.723 where: short stacking energy: -133.077 Base-Backbone interact. energy: -1.455 local terms energy: -131.011017 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -397.417383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.417383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.647008 (E_RNA) where: Base-Base interactions energy: -265.497 where: short stacking energy: -117.801 Base-Backbone interact. energy: -0.754 local terms energy: -131.396477 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -38.514 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: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -392.672741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.672741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.722555 (E_RNA) where: Base-Base interactions energy: -265.074 where: short stacking energy: -119.037 Base-Backbone interact. energy: -0.664 local terms energy: -126.984668 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -375.961364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.961364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.140596 (E_RNA) where: Base-Base interactions energy: -241.155 where: short stacking energy: -108.233 Base-Backbone interact. energy: -0.397 local terms energy: -134.587901 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -373.918493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.918493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.042029 (E_RNA) where: Base-Base interactions energy: -240.740 where: short stacking energy: -112.422 Base-Backbone interact. energy: -0.248 local terms energy: -133.054455 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -341.427497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.427497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.535036 (E_RNA) where: Base-Base interactions energy: -219.999 where: short stacking energy: -80.328 Base-Backbone interact. energy: -0.306 local terms energy: -121.230920 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -24.180 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: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -328.232515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.232515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.388752 (E_RNA) where: Base-Base interactions energy: -218.286 where: short stacking energy: -88.450 Base-Backbone interact. energy: 0.253 local terms energy: -110.355755 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -21.261 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: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -451.644730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.644730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.739319 (E_RNA) where: Base-Base interactions energy: -308.745 where: short stacking energy: -133.438 Base-Backbone interact. energy: -0.653 local terms energy: -142.340971 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -428.037015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.037015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.054821 (E_RNA) where: Base-Base interactions energy: -284.685 where: short stacking energy: -126.497 Base-Backbone interact. energy: -0.297 local terms energy: -143.072264 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -432.198850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.198850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.717939 (E_RNA) where: Base-Base interactions energy: -294.144 where: short stacking energy: -130.408 Base-Backbone interact. energy: -0.005 local terms energy: -138.568646 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -422.670662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.670662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.945141 (E_RNA) where: Base-Base interactions energy: -287.752 where: short stacking energy: -128.735 Base-Backbone interact. energy: -0.523 local terms energy: -134.670953 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -34.257 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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -396.593721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.593721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.019046 (E_RNA) where: Base-Base interactions energy: -264.240 where: short stacking energy: -119.116 Base-Backbone interact. energy: -0.694 local terms energy: -132.085349 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -33.498 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: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -378.262530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.262530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.318810 (E_RNA) where: Base-Base interactions energy: -247.007 where: short stacking energy: -111.914 Base-Backbone interact. energy: -0.011 local terms energy: -131.300882 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -33.260 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: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -365.794449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.794449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.856107 (E_RNA) where: Base-Base interactions energy: -247.998 where: short stacking energy: -107.431 Base-Backbone interact. energy: -0.310 local terms energy: -117.548236 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -35.248 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: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -366.042462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.042462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.139689 (E_RNA) where: Base-Base interactions energy: -240.539 where: short stacking energy: -101.479 Base-Backbone interact. energy: -0.922 local terms energy: -125.678782 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -28.157 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -352.352005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.352005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.666116 (E_RNA) where: Base-Base interactions energy: -235.860 where: short stacking energy: -103.514 Base-Backbone interact. energy: -0.759 local terms energy: -116.047157 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -349.521078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.521078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.605627 (E_RNA) where: Base-Base interactions energy: -241.632 where: short stacking energy: -107.797 Base-Backbone interact. energy: -0.198 local terms energy: -107.776008 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -30.446 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: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -448.274836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.274836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.332129 (E_RNA) where: Base-Base interactions energy: -310.924 where: short stacking energy: -147.899 Base-Backbone interact. energy: -0.036 local terms energy: -137.372014 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -436.706100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.706100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.863185 (E_RNA) where: Base-Base interactions energy: -292.200 where: short stacking energy: -134.261 Base-Backbone interact. energy: -0.293 local terms energy: -144.370905 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -422.445078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.445078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.591267 (E_RNA) where: Base-Base interactions energy: -286.520 where: short stacking energy: -128.704 Base-Backbone interact. energy: -1.267 local terms energy: -134.804596 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -32.562 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: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -406.896534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.896534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.025854 (E_RNA) where: Base-Base interactions energy: -283.677 where: short stacking energy: -116.137 Base-Backbone interact. energy: -1.208 local terms energy: -122.140553 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -403.000244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.000244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.400429 (E_RNA) where: Base-Base interactions energy: -265.854 where: short stacking energy: -114.511 Base-Backbone interact. energy: -1.036 local terms energy: -136.510085 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -402.935195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.935195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.039497 (E_RNA) where: Base-Base interactions energy: -269.710 where: short stacking energy: -130.587 Base-Backbone interact. energy: -0.349 local terms energy: -132.980633 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -364.701048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.701048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.823630 (E_RNA) where: Base-Base interactions energy: -247.089 where: short stacking energy: -110.393 Base-Backbone interact. energy: 1.164 local terms energy: -118.898483 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -27.646 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: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -369.269387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.269387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.519981 (E_RNA) where: Base-Base interactions energy: -240.887 where: short stacking energy: -114.257 Base-Backbone interact. energy: -0.477 local terms energy: -128.155432 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -366.043612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.043612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.131995 (E_RNA) where: Base-Base interactions energy: -254.992 where: short stacking energy: -102.359 Base-Backbone interact. energy: -1.177 local terms energy: -109.962899 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -25.762 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: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -338.796776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.796776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.106503 (E_RNA) where: Base-Base interactions energy: -233.708 where: short stacking energy: -93.721 Base-Backbone interact. energy: -0.319 local terms energy: -105.079807 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -22.553 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: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -459.719359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.719359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.778822 (E_RNA) where: Base-Base interactions energy: -320.878 where: short stacking energy: -136.769 Base-Backbone interact. energy: -0.657 local terms energy: -138.243329 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -435.177992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.177992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.343464 (E_RNA) where: Base-Base interactions energy: -296.137 where: short stacking energy: -129.088 Base-Backbone interact. energy: -0.122 local terms energy: -139.084743 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -387.407967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.407967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.500495 (E_RNA) where: Base-Base interactions energy: -258.571 where: short stacking energy: -116.637 Base-Backbone interact. energy: -0.384 local terms energy: -128.545385 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -445.808507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.808507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.921492 (E_RNA) where: Base-Base interactions energy: -303.697 where: short stacking energy: -130.998 Base-Backbone interact. energy: -0.923 local terms energy: -141.302085 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -43.769 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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -395.971113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.971113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.449293 (E_RNA) where: Base-Base interactions energy: -261.390 where: short stacking energy: -118.274 Base-Backbone interact. energy: -0.102 local terms energy: -134.956560 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -385.735455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.735455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.003935 (E_RNA) where: Base-Base interactions energy: -260.267 where: short stacking energy: -111.341 Base-Backbone interact. energy: -0.734 local terms energy: -125.002383 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -34.689 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: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -370.191103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.191103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.475297 (E_RNA) where: Base-Base interactions energy: -249.129 where: short stacking energy: -110.957 Base-Backbone interact. energy: -1.279 local terms energy: -120.066943 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -351.639831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.639831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.875473 (E_RNA) where: Base-Base interactions energy: -231.052 where: short stacking energy: -104.515 Base-Backbone interact. energy: -0.439 local terms energy: -120.384675 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -365.805974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.805974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.978532 (E_RNA) where: Base-Base interactions energy: -252.862 where: short stacking energy: -106.300 Base-Backbone interact. energy: 0.977 local terms energy: -114.093759 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -23.914 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: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -328.366675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.366675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.663828 (E_RNA) where: Base-Base interactions energy: -225.426 where: short stacking energy: -93.119 Base-Backbone interact. energy: -0.796 local terms energy: -102.441729 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -445.308591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.308591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.456772 (E_RNA) where: Base-Base interactions energy: -298.400 where: short stacking energy: -128.847 Base-Backbone interact. energy: -0.051 local terms energy: -147.006049 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -33.395 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -456.838187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.838187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.883335 (E_RNA) where: Base-Base interactions energy: -307.065 where: short stacking energy: -138.112 Base-Backbone interact. energy: -0.632 local terms energy: -149.186767 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -40.632 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: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -445.714724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.714724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.998684 (E_RNA) where: Base-Base interactions energy: -299.292 where: short stacking energy: -133.551 Base-Backbone interact. energy: -1.926 local terms energy: -144.780507 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -388.076862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.076862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.259205 (E_RNA) where: Base-Base interactions energy: -258.795 where: short stacking energy: -104.029 Base-Backbone interact. energy: -0.827 local terms energy: -128.636998 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -392.673011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.673011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.991850 (E_RNA) where: Base-Base interactions energy: -262.263 where: short stacking energy: -120.112 Base-Backbone interact. energy: 0.526 local terms energy: -131.255284 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -36.509 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: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -390.010829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.010829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.532207 (E_RNA) where: Base-Base interactions energy: -274.613 where: short stacking energy: -118.521 Base-Backbone interact. energy: -0.018 local terms energy: -115.901556 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -395.547345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.547345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.866594 (E_RNA) where: Base-Base interactions energy: -278.747 where: short stacking energy: -112.588 Base-Backbone interact. energy: -0.236 local terms energy: -116.883414 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -27.678 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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -349.622739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.622739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.670129 (E_RNA) where: Base-Base interactions energy: -227.766 where: short stacking energy: -102.920 Base-Backbone interact. energy: -1.656 local terms energy: -120.248809 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -25.357 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: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -334.639852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.639852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.862372 (E_RNA) where: Base-Base interactions energy: -227.727 where: short stacking energy: -102.349 Base-Backbone interact. energy: -0.006 local terms energy: -107.130066 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -344.894228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.894228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.090042 (E_RNA) where: Base-Base interactions energy: -243.914 where: short stacking energy: -116.175 Base-Backbone interact. energy: -0.282 local terms energy: -100.894141 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -427.515737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.515737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.534436 (E_RNA) where: Base-Base interactions energy: -291.322 where: short stacking energy: -126.232 Base-Backbone interact. energy: -0.563 local terms energy: -135.648886 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -440.246759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.246759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.302524 (E_RNA) where: Base-Base interactions energy: -295.982 where: short stacking energy: -138.674 Base-Backbone interact. energy: 0.522 local terms energy: -144.842503 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -429.466914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.466914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.521871 (E_RNA) where: Base-Base interactions energy: -303.129 where: short stacking energy: -132.960 Base-Backbone interact. energy: -0.236 local terms energy: -126.156785 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -419.084019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.084019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.292663 (E_RNA) where: Base-Base interactions energy: -278.876 where: short stacking energy: -121.475 Base-Backbone interact. energy: -0.404 local terms energy: -140.012989 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -31.534 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: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -396.295425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.295425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.721652 (E_RNA) where: Base-Base interactions energy: -259.991 where: short stacking energy: -106.771 Base-Backbone interact. energy: -0.966 local terms energy: -135.764812 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -400.878302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.878302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.886055 (E_RNA) where: Base-Base interactions energy: -271.033 where: short stacking energy: -122.468 Base-Backbone interact. energy: -0.091 local terms energy: -129.762295 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -383.343472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.343472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.914029 (E_RNA) where: Base-Base interactions energy: -254.716 where: short stacking energy: -98.862 Base-Backbone interact. energy: -0.448 local terms energy: -128.750195 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -34.956 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: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -368.128254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.128254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.311421 (E_RNA) where: Base-Base interactions energy: -246.198 where: short stacking energy: -107.623 Base-Backbone interact. energy: -0.261 local terms energy: -121.851938 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -28.947 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: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -326.657612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.657612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.703201 (E_RNA) where: Base-Base interactions energy: -221.435 where: short stacking energy: -92.265 Base-Backbone interact. energy: -0.646 local terms energy: -104.621579 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -23.750 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -329.426737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.426737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.724318 (E_RNA) where: Base-Base interactions energy: -217.180 where: short stacking energy: -82.842 Base-Backbone interact. energy: -0.105 local terms energy: -112.439173 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -23.679 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: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -455.152632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.152632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.336667 (E_RNA) where: Base-Base interactions energy: -304.975 where: short stacking energy: -134.105 Base-Backbone interact. energy: -0.265 local terms energy: -150.096003 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -41.256 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: 34 Temperature: 0.950000 Total energy: -431.067720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.067720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.375615 (E_RNA) where: Base-Base interactions energy: -290.706 where: short stacking energy: -122.594 Base-Backbone interact. energy: -0.393 local terms energy: -140.277062 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -435.109770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.109770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.346912 (E_RNA) where: Base-Base interactions energy: -294.612 where: short stacking energy: -135.852 Base-Backbone interact. energy: -0.196 local terms energy: -140.538517 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -431.267353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.267353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.525090 (E_RNA) where: Base-Base interactions energy: -286.315 where: short stacking energy: -130.988 Base-Backbone interact. energy: -0.258 local terms energy: -144.951521 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -37.921 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: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -411.911724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.911724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.223151 (E_RNA) where: Base-Base interactions energy: -274.139 where: short stacking energy: -116.964 Base-Backbone interact. energy: -0.841 local terms energy: -137.242606 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -357.869167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.869167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.191999 (E_RNA) where: Base-Base interactions energy: -234.910 where: short stacking energy: -107.063 Base-Backbone interact. energy: -0.730 local terms energy: -122.552226 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -367.813409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.813409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.829622 (E_RNA) where: Base-Base interactions energy: -252.118 where: short stacking energy: -107.999 Base-Backbone interact. energy: -1.076 local terms energy: -114.636058 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -357.257429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.257429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.642778 (E_RNA) where: Base-Base interactions energy: -245.159 where: short stacking energy: -108.415 Base-Backbone interact. energy: 1.758 local terms energy: -114.241168 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -24.127 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: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -342.260200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.260200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.504568 (E_RNA) where: Base-Base interactions energy: -233.399 where: short stacking energy: -99.309 Base-Backbone interact. energy: -0.283 local terms energy: -108.822562 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -331.774358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.774358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.211842 (E_RNA) where: Base-Base interactions energy: -210.594 where: short stacking energy: -83.544 Base-Backbone interact. energy: 3.094 local terms energy: -124.711390 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -24.592 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: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -456.209358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.209358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.325120 (E_RNA) where: Base-Base interactions energy: -306.227 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.128 local terms energy: -149.969874 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -446.335313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.335313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.629362 (E_RNA) where: Base-Base interactions energy: -301.788 where: short stacking energy: -131.375 Base-Backbone interact. energy: -1.308 local terms energy: -143.533497 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -38.562 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: 35 Temperature: 1.000000 Total energy: -411.432495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.432495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.862226 (E_RNA) where: Base-Base interactions energy: -267.880 where: short stacking energy: -128.100 Base-Backbone interact. energy: -0.546 local terms energy: -143.436498 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -427.493227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.493227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.749653 (E_RNA) where: Base-Base interactions energy: -285.084 where: short stacking energy: -126.691 Base-Backbone interact. energy: -0.640 local terms energy: -142.026266 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -41.971 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: 35 Temperature: 1.100000 Total energy: -412.748960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.748960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.860823 (E_RNA) where: Base-Base interactions energy: -272.860 where: short stacking energy: -124.409 Base-Backbone interact. energy: -0.039 local terms energy: -139.962156 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -366.489920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.489920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.665196 (E_RNA) where: Base-Base interactions energy: -237.534 where: short stacking energy: -103.734 Base-Backbone interact. energy: 5.409 local terms energy: -134.540589 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -365.128629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.128629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.655271 (E_RNA) where: Base-Base interactions energy: -250.047 where: short stacking energy: -103.753 Base-Backbone interact. energy: -0.952 local terms energy: -114.656926 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -338.451630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.451630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.730260 (E_RNA) where: Base-Base interactions energy: -234.988 where: short stacking energy: -107.045 Base-Backbone interact. energy: 0.622 local terms energy: -104.363738 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -21.529 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -352.553290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.553290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.679074 (E_RNA) where: Base-Base interactions energy: -236.024 where: short stacking energy: -103.916 Base-Backbone interact. energy: -0.616 local terms energy: -116.038828 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -27.803 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: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -320.669974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.669974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.104655 (E_RNA) where: Base-Base interactions energy: -211.094 where: short stacking energy: -89.826 Base-Backbone interact. energy: -0.906 local terms energy: -109.105074 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -17.318 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: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -455.604160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.604160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.636846 (E_RNA) where: Base-Base interactions energy: -304.728 where: short stacking energy: -141.741 Base-Backbone interact. energy: -0.618 local terms energy: -150.290900 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -43.231 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: 36 Temperature: 0.950000 Total energy: -446.835227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.835227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.029682 (E_RNA) where: Base-Base interactions energy: -308.425 where: short stacking energy: -135.074 Base-Backbone interact. energy: -1.217 local terms energy: -137.387456 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -36.742 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: 36 Temperature: 1.000000 Total energy: -449.531170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.531170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.930418 (E_RNA) where: Base-Base interactions energy: -303.959 where: short stacking energy: -129.942 Base-Backbone interact. energy: -0.282 local terms energy: -145.689396 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -421.505121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.505121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.705535 (E_RNA) where: Base-Base interactions energy: -279.446 where: short stacking energy: -128.792 Base-Backbone interact. energy: -0.251 local terms energy: -142.008419 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -39.735 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: 36 Temperature: 1.100000 Total energy: -409.073183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.073183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.294459 (E_RNA) where: Base-Base interactions energy: -272.068 where: short stacking energy: -114.809 Base-Backbone interact. energy: -0.180 local terms energy: -137.046338 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -362.047324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.047324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.347944 (E_RNA) where: Base-Base interactions energy: -245.101 where: short stacking energy: -96.867 Base-Backbone interact. energy: -0.579 local terms energy: -116.668320 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -23.985 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: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -356.248633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.248633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.378337 (E_RNA) where: Base-Base interactions energy: -238.614 where: short stacking energy: -93.190 Base-Backbone interact. energy: -0.306 local terms energy: -117.458162 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -16.334 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -337.058226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.058226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.637739 (E_RNA) where: Base-Base interactions energy: -228.813 where: short stacking energy: -95.889 Base-Backbone interact. energy: -0.789 local terms energy: -108.035437 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -343.358658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.358658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.429990 (E_RNA) where: Base-Base interactions energy: -240.604 where: short stacking energy: -103.996 Base-Backbone interact. energy: 0.430 local terms energy: -103.255933 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -331.234762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.234762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.573659 (E_RNA) where: Base-Base interactions energy: -221.319 where: short stacking energy: -88.153 Base-Backbone interact. energy: -0.393 local terms energy: -109.862106 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -467.829953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.829953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.983930 (E_RNA) where: Base-Base interactions energy: -320.784 where: short stacking energy: -140.488 Base-Backbone interact. energy: 0.049 local terms energy: -147.249209 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -442.290877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.290877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.455954 (E_RNA) where: Base-Base interactions energy: -296.946 where: short stacking energy: -124.490 Base-Backbone interact. energy: -1.348 local terms energy: -144.162480 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -422.981715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.981715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.070171 (E_RNA) where: Base-Base interactions energy: -292.257 where: short stacking energy: -133.491 Base-Backbone interact. energy: 0.642 local terms energy: -131.454825 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -32.038 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: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -410.937647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.937647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.199330 (E_RNA) where: Base-Base interactions energy: -285.443 where: short stacking energy: -121.003 Base-Backbone interact. energy: -0.540 local terms energy: -125.216270 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -380.998852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.998852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.260040 (E_RNA) where: Base-Base interactions energy: -249.976 where: short stacking energy: -110.817 Base-Backbone interact. energy: -1.595 local terms energy: -129.688620 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -365.092234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.092234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.262708 (E_RNA) where: Base-Base interactions energy: -248.497 where: short stacking energy: -109.247 Base-Backbone interact. energy: -0.062 local terms energy: -116.703822 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -21.972 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -353.108733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.108733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.475095 (E_RNA) where: Base-Base interactions energy: -241.931 where: short stacking energy: -104.095 Base-Backbone interact. energy: -1.935 local terms energy: -109.609221 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -25.356 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: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -359.737706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.737706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.945629 (E_RNA) where: Base-Base interactions energy: -239.760 where: short stacking energy: -110.317 Base-Backbone interact. energy: -0.839 local terms energy: -119.346656 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -332.789059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.789059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.236676 (E_RNA) where: Base-Base interactions energy: -227.563 where: short stacking energy: -101.863 Base-Backbone interact. energy: 0.011 local terms energy: -105.684681 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -337.704103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.704103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.845413 (E_RNA) where: Base-Base interactions energy: -222.249 where: short stacking energy: -83.974 Base-Backbone interact. energy: -0.125 local terms energy: -115.471353 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -21.066 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: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -474.596680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.596680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.660215 (E_RNA) where: Base-Base interactions energy: -317.369 where: short stacking energy: -131.672 Base-Backbone interact. energy: -1.624 local terms energy: -155.667506 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -40.502 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: 38 Temperature: 0.950000 Total energy: -458.493428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.493428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.608541 (E_RNA) where: Base-Base interactions energy: -320.163 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.471 local terms energy: -137.975213 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -41.774 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: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -428.806901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.806901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.159773 (E_RNA) where: Base-Base interactions energy: -291.187 where: short stacking energy: -125.875 Base-Backbone interact. energy: -0.493 local terms energy: -137.479785 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -415.022261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.022261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.423808 (E_RNA) where: Base-Base interactions energy: -289.242 where: short stacking energy: -125.388 Base-Backbone interact. energy: -1.043 local terms energy: -125.138427 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -30.969 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: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -369.173782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.173782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.726045 (E_RNA) where: Base-Base interactions energy: -244.790 where: short stacking energy: -108.366 Base-Backbone interact. energy: -0.165 local terms energy: -124.771171 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -25.670 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: 38 Temperature: 1.150000 Total energy: -376.921538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.921538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.029649 (E_RNA) where: Base-Base interactions energy: -253.269 where: short stacking energy: -113.607 Base-Backbone interact. energy: -0.153 local terms energy: -123.607452 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -345.716415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.716415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.167958 (E_RNA) where: Base-Base interactions energy: -225.392 where: short stacking energy: -96.027 Base-Backbone interact. energy: -0.344 local terms energy: -120.431987 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -349.617693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.617693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.094330 (E_RNA) where: Base-Base interactions energy: -236.776 where: short stacking energy: -106.485 Base-Backbone interact. energy: -0.175 local terms energy: -113.143709 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -330.568047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.568047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.750101 (E_RNA) where: Base-Base interactions energy: -218.252 where: short stacking energy: -98.931 Base-Backbone interact. energy: -0.518 local terms energy: -111.980804 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -25.201 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: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -327.097290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.097290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.632057 (E_RNA) where: Base-Base interactions energy: -225.538 where: short stacking energy: -96.181 Base-Backbone interact. energy: -0.321 local terms energy: -101.772792 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -21.433 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: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -452.391719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.391719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.422394 (E_RNA) where: Base-Base interactions energy: -300.665 where: short stacking energy: -136.310 Base-Backbone interact. energy: -0.177 local terms energy: -151.580347 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -44.670 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: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -456.714459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.714459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.727562 (E_RNA) where: Base-Base interactions energy: -321.523 where: short stacking energy: -146.173 Base-Backbone interact. energy: -0.371 local terms energy: -134.833307 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -40.048 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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -456.930063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.930063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.113240 (E_RNA) where: Base-Base interactions energy: -311.536 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.198 local terms energy: -145.379090 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -41.736 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: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -376.612821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.612821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.781277 (E_RNA) where: Base-Base interactions energy: -250.922 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.016 local terms energy: -125.843496 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -407.736835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.736835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.328194 (E_RNA) where: Base-Base interactions energy: -278.162 where: short stacking energy: -117.571 Base-Backbone interact. energy: -0.120 local terms energy: -130.046484 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -32.488 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: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -365.517690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.517690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.564152 (E_RNA) where: Base-Base interactions energy: -246.089 where: short stacking energy: -98.191 Base-Backbone interact. energy: -0.283 local terms energy: -119.191702 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -19.636 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: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -361.998988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.998988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.470162 (E_RNA) where: Base-Base interactions energy: -246.455 where: short stacking energy: -118.690 Base-Backbone interact. energy: -1.812 local terms energy: -114.202312 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -367.534330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.534330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.876959 (E_RNA) where: Base-Base interactions energy: -244.413 where: short stacking energy: -103.301 Base-Backbone interact. energy: -0.943 local terms energy: -122.520531 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -29.335 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: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -342.136933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.136933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.182507 (E_RNA) where: Base-Base interactions energy: -239.513 where: short stacking energy: -105.473 Base-Backbone interact. energy: -1.336 local terms energy: -101.333533 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -25.415 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: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -318.446398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.446398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.775302 (E_RNA) where: Base-Base interactions energy: -214.536 where: short stacking energy: -89.534 Base-Backbone interact. energy: -0.040 local terms energy: -104.200113 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -23.956 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: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -456.598700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.598700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.660711 (E_RNA) where: Base-Base interactions energy: -300.013 where: short stacking energy: -138.854 Base-Backbone interact. energy: -0.283 local terms energy: -156.365292 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -45.623 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: 40 Temperature: 0.950000 Total energy: -443.741602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.741602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.782847 (E_RNA) where: Base-Base interactions energy: -301.549 where: short stacking energy: -136.216 Base-Backbone interact. energy: -0.110 local terms energy: -142.123918 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -462.846738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.846738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.035573 (E_RNA) where: Base-Base interactions energy: -318.694 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.134 local terms energy: -144.207591 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -393.657931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.657931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.724152 (E_RNA) where: Base-Base interactions energy: -257.841 where: short stacking energy: -118.461 Base-Backbone interact. energy: 0.444 local terms energy: -136.327502 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -28.885 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: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -384.601599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.601599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.667512 (E_RNA) where: Base-Base interactions energy: -256.003 where: short stacking energy: -114.840 Base-Backbone interact. energy: -0.185 local terms energy: -128.479441 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -371.561980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.561980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.833576 (E_RNA) where: Base-Base interactions energy: -251.007 where: short stacking energy: -109.651 Base-Backbone interact. energy: -0.581 local terms energy: -120.245769 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -21.101 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: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -369.412428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.412428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.685446 (E_RNA) where: Base-Base interactions energy: -244.811 where: short stacking energy: -104.704 Base-Backbone interact. energy: -0.974 local terms energy: -123.900250 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -33.369 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: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -362.179197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.179197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.390328 (E_RNA) where: Base-Base interactions energy: -247.677 where: short stacking energy: -108.982 Base-Backbone interact. energy: -0.039 local terms energy: -114.674566 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -320.813197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.813197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.067107 (E_RNA) where: Base-Base interactions energy: -220.063 where: short stacking energy: -92.630 Base-Backbone interact. energy: 3.093 local terms energy: -104.097633 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -20.746 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: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -337.516358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.516358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.097690 (E_RNA) where: Base-Base interactions energy: -227.448 where: short stacking energy: -103.152 Base-Backbone interact. energy: -0.172 local terms energy: -110.477809 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -26.192 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: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -459.633430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.633430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.153905 (E_RNA) where: Base-Base interactions energy: -309.848 where: short stacking energy: -140.228 Base-Backbone interact. energy: -0.838 local terms energy: -149.467522 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -40.277 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: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -463.976531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.976531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.087317 (E_RNA) where: Base-Base interactions energy: -317.618 where: short stacking energy: -139.471 Base-Backbone interact. energy: 0.022 local terms energy: -146.490984 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -437.329071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.329071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.896565 (E_RNA) where: Base-Base interactions energy: -292.155 where: short stacking energy: -127.065 Base-Backbone interact. energy: -1.306 local terms energy: -144.435805 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -36.319 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: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -402.914388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.914388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.280132 (E_RNA) where: Base-Base interactions energy: -273.155 where: short stacking energy: -123.023 Base-Backbone interact. energy: -0.572 local terms energy: -129.553363 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -33.003 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: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -370.626699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.626699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.801056 (E_RNA) where: Base-Base interactions energy: -244.899 where: short stacking energy: -113.420 Base-Backbone interact. energy: -0.257 local terms energy: -125.644573 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -366.205775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.205775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.692179 (E_RNA) where: Base-Base interactions energy: -235.404 where: short stacking energy: -103.461 Base-Backbone interact. energy: -0.334 local terms energy: -130.954264 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -381.905328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.905328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.042470 (E_RNA) where: Base-Base interactions energy: -256.562 where: short stacking energy: -107.743 Base-Backbone interact. energy: 0.677 local terms energy: -126.157027 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -29.174 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: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -363.189595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.189595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.444251 (E_RNA) where: Base-Base interactions energy: -235.504 where: short stacking energy: -107.356 Base-Backbone interact. energy: -0.469 local terms energy: -127.471218 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -27.887 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: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -334.971587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.971587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.293625 (E_RNA) where: Base-Base interactions energy: -230.539 where: short stacking energy: -92.263 Base-Backbone interact. energy: -1.305 local terms energy: -103.449360 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -21.083 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: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -339.220575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.220575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.709820 (E_RNA) where: Base-Base interactions energy: -224.717 where: short stacking energy: -94.208 Base-Backbone interact. energy: -0.011 local terms energy: -114.981887 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -21.536 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: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -455.951664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.951664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.151481 (E_RNA) where: Base-Base interactions energy: -302.363 where: short stacking energy: -129.681 Base-Backbone interact. energy: 0.790 local terms energy: -154.579208 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -463.642773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.642773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.727780 (E_RNA) where: Base-Base interactions energy: -310.521 where: short stacking energy: -149.952 Base-Backbone interact. energy: -0.267 local terms energy: -152.940323 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -444.813509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.813509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.860947 (E_RNA) where: Base-Base interactions energy: -298.861 where: short stacking energy: -129.519 Base-Backbone interact. energy: -0.209 local terms energy: -145.790697 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -410.394322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.394322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.589817 (E_RNA) where: Base-Base interactions energy: -276.293 where: short stacking energy: -120.874 Base-Backbone interact. energy: -0.209 local terms energy: -134.088508 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -39.526 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: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -393.352024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.352024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.486907 (E_RNA) where: Base-Base interactions energy: -268.919 where: short stacking energy: -122.365 Base-Backbone interact. energy: -0.818 local terms energy: -123.750329 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -384.003620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.003620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.166735 (E_RNA) where: Base-Base interactions energy: -262.117 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.488 local terms energy: -121.562426 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -387.989230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.989230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.370465 (E_RNA) where: Base-Base interactions energy: -253.641 where: short stacking energy: -119.947 Base-Backbone interact. energy: 0.178 local terms energy: -134.907272 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -33.672 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: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -358.728582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.728582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.559217 (E_RNA) where: Base-Base interactions energy: -238.759 where: short stacking energy: -103.480 Base-Backbone interact. energy: 1.731 local terms energy: -122.531011 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -335.177556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.177556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.435609 (E_RNA) where: Base-Base interactions energy: -223.208 where: short stacking energy: -109.524 Base-Backbone interact. energy: -0.278 local terms energy: -111.949889 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -342.419667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.419667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.735973 (E_RNA) where: Base-Base interactions energy: -219.377 where: short stacking energy: -96.009 Base-Backbone interact. energy: -0.195 local terms energy: -123.163668 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -28.363 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: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -465.498317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.498317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.579105 (E_RNA) where: Base-Base interactions energy: -309.964 where: short stacking energy: -140.755 Base-Backbone interact. energy: -2.345 local terms energy: -153.269561 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -459.714058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.714058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.839975 (E_RNA) where: Base-Base interactions energy: -306.685 where: short stacking energy: -143.216 Base-Backbone interact. energy: -1.001 local terms energy: -152.154546 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -45.200 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: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -451.106929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.106929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.126744 (E_RNA) where: Base-Base interactions energy: -307.345 where: short stacking energy: -137.682 Base-Backbone interact. energy: -0.092 local terms energy: -143.690210 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -419.371711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.371711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.687634 (E_RNA) where: Base-Base interactions energy: -278.428 where: short stacking energy: -123.648 Base-Backbone interact. energy: -0.031 local terms energy: -141.228211 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -388.218368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.218368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.346280 (E_RNA) where: Base-Base interactions energy: -268.201 where: short stacking energy: -117.483 Base-Backbone interact. energy: -0.108 local terms energy: -120.037455 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -393.601526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.601526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.977868 (E_RNA) where: Base-Base interactions energy: -261.279 where: short stacking energy: -109.087 Base-Backbone interact. energy: 0.146 local terms energy: -132.845066 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -378.950883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.950883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.099740 (E_RNA) where: Base-Base interactions energy: -256.157 where: short stacking energy: -115.546 Base-Backbone interact. energy: -0.060 local terms energy: -122.882826 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -348.240144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.240144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.719727 (E_RNA) where: Base-Base interactions energy: -239.460 where: short stacking energy: -104.281 Base-Backbone interact. energy: -0.678 local terms energy: -108.582123 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -330.253450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.253450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.462199 (E_RNA) where: Base-Base interactions energy: -230.249 where: short stacking energy: -97.636 Base-Backbone interact. energy: -0.961 local terms energy: -99.252107 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -23.711 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: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -304.877434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.877434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.597413 (E_RNA) where: Base-Base interactions energy: -198.604 where: short stacking energy: -88.448 Base-Backbone interact. energy: 0.693 local terms energy: -107.686236 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -18.412 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: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -466.313717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.313717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.396806 (E_RNA) where: Base-Base interactions energy: -313.059 where: short stacking energy: -139.242 Base-Backbone interact. energy: -0.278 local terms energy: -153.060044 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -454.667181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.667181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.747829 (E_RNA) where: Base-Base interactions energy: -301.120 where: short stacking energy: -135.029 Base-Backbone interact. energy: -0.291 local terms energy: -153.336260 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -38.149 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: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -438.945205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.945205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.019617 (E_RNA) where: Base-Base interactions energy: -294.090 where: short stacking energy: -141.767 Base-Backbone interact. energy: -0.062 local terms energy: -144.867959 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -440.202355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.202355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.544230 (E_RNA) where: Base-Base interactions energy: -299.451 where: short stacking energy: -140.064 Base-Backbone interact. energy: -0.172 local terms energy: -140.921385 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -364.102815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.102815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.244379 (E_RNA) where: Base-Base interactions energy: -239.880 where: short stacking energy: -101.547 Base-Backbone interact. energy: -0.719 local terms energy: -123.645391 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -28.246 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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -388.478224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.478224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.726336 (E_RNA) where: Base-Base interactions energy: -264.901 where: short stacking energy: -112.846 Base-Backbone interact. energy: -0.073 local terms energy: -123.752663 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -375.092863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.092863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.525012 (E_RNA) where: Base-Base interactions energy: -247.435 where: short stacking energy: -104.171 Base-Backbone interact. energy: 0.022 local terms energy: -128.112055 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -31.883 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: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -344.901051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.901051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.325987 (E_RNA) where: Base-Base interactions energy: -229.634 where: short stacking energy: -98.303 Base-Backbone interact. energy: 1.249 local terms energy: -116.940751 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -334.309503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.309503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.447219 (E_RNA) where: Base-Base interactions energy: -231.533 where: short stacking energy: -97.580 Base-Backbone interact. energy: -0.425 local terms energy: -102.488731 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -18.097 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: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -341.205900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.205900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.327962 (E_RNA) where: Base-Base interactions energy: -222.853 where: short stacking energy: -98.960 Base-Backbone interact. energy: -0.513 local terms energy: -117.962519 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -24.754 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: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -470.523555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.523555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.589115 (E_RNA) where: Base-Base interactions energy: -324.451 where: short stacking energy: -145.173 Base-Backbone interact. energy: 0.276 local terms energy: -146.414376 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -456.912865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.912865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.944078 (E_RNA) where: Base-Base interactions energy: -300.125 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.014 local terms energy: -156.804936 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -443.583222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.583222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.700546 (E_RNA) where: Base-Base interactions energy: -310.626 where: short stacking energy: -126.883 Base-Backbone interact. energy: -0.725 local terms energy: -132.348780 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -440.320640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.320640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.597929 (E_RNA) where: Base-Base interactions energy: -295.197 where: short stacking energy: -124.196 Base-Backbone interact. energy: -0.859 local terms energy: -144.542047 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -408.209210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.209210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.363584 (E_RNA) where: Base-Base interactions energy: -268.814 where: short stacking energy: -119.944 Base-Backbone interact. energy: -0.140 local terms energy: -139.409664 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -37.635 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: 45 Temperature: 1.150000 Total energy: -387.612235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.612235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.834798 (E_RNA) where: Base-Base interactions energy: -265.832 where: short stacking energy: -119.722 Base-Backbone interact. energy: -0.110 local terms energy: -121.892327 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -32.877 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: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -362.435310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.435310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.748080 (E_RNA) where: Base-Base interactions energy: -252.212 where: short stacking energy: -103.137 Base-Backbone interact. energy: -0.188 local terms energy: -110.348219 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -22.888 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: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -365.238430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.238430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.340817 (E_RNA) where: Base-Base interactions energy: -246.102 where: short stacking energy: -108.813 Base-Backbone interact. energy: -0.539 local terms energy: -118.699424 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -29.232 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: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -350.815957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.815957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.988813 (E_RNA) where: Base-Base interactions energy: -228.608 where: short stacking energy: -103.035 Base-Backbone interact. energy: -0.575 local terms energy: -121.806397 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -27.136 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: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -358.344074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.344074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.786341 (E_RNA) where: Base-Base interactions energy: -243.635 where: short stacking energy: -110.288 Base-Backbone interact. energy: 1.454 local terms energy: -116.604606 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -31.051 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: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -454.104564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.104564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.148238 (E_RNA) where: Base-Base interactions energy: -303.160 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.159 local terms energy: -150.828698 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -460.333060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.333060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.422789 (E_RNA) where: Base-Base interactions energy: -312.335 where: short stacking energy: -137.366 Base-Backbone interact. energy: -0.911 local terms energy: -147.177373 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -38.347 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: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -433.789602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.789602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.026915 (E_RNA) where: Base-Base interactions energy: -295.657 where: short stacking energy: -142.286 Base-Backbone interact. energy: -0.160 local terms energy: -138.210164 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -433.155439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.155439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.245874 (E_RNA) where: Base-Base interactions energy: -294.238 where: short stacking energy: -119.394 Base-Backbone interact. energy: -0.994 local terms energy: -138.013864 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -398.062682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.062682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.351489 (E_RNA) where: Base-Base interactions energy: -265.665 where: short stacking energy: -111.034 Base-Backbone interact. energy: 0.794 local terms energy: -133.480317 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -402.222778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.222778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.363655 (E_RNA) where: Base-Base interactions energy: -273.665 where: short stacking energy: -116.754 Base-Backbone interact. energy: -0.068 local terms energy: -128.629861 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -351.761172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.761172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.839121 (E_RNA) where: Base-Base interactions energy: -240.776 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.058 local terms energy: -111.005231 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -350.590900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.590900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.649032 (E_RNA) where: Base-Base interactions energy: -239.048 where: short stacking energy: -90.681 Base-Backbone interact. energy: -0.634 local terms energy: -110.966466 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -26.196 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: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -357.571496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.571496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.106099 (E_RNA) where: Base-Base interactions energy: -242.537 where: short stacking energy: -96.363 Base-Backbone interact. energy: -0.340 local terms energy: -115.229063 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -26.375 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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -322.599372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.599372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.715814 (E_RNA) where: Base-Base interactions energy: -226.026 where: short stacking energy: -94.398 Base-Backbone interact. energy: -0.449 local terms energy: -96.239936 where: bonds (distance) C4'-P energy: -8.786 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -451.834367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.834367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.047764 (E_RNA) where: Base-Base interactions energy: -305.312 where: short stacking energy: -139.341 Base-Backbone interact. energy: -0.066 local terms energy: -146.669602 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -455.607095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.607095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.159424 (E_RNA) where: Base-Base interactions energy: -306.379 where: short stacking energy: -139.564 Base-Backbone interact. energy: -0.991 local terms energy: -148.789537 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -428.475584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.475584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.567988 (E_RNA) where: Base-Base interactions energy: -280.564 where: short stacking energy: -127.252 Base-Backbone interact. energy: -0.537 local terms energy: -147.466246 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -443.606359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.606359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.848855 (E_RNA) where: Base-Base interactions energy: -306.695 where: short stacking energy: -134.952 Base-Backbone interact. energy: -0.473 local terms energy: -136.680723 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -42.537 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: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -390.055351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.055351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.330221 (E_RNA) where: Base-Base interactions energy: -260.761 where: short stacking energy: -110.013 Base-Backbone interact. energy: -0.294 local terms energy: -129.275019 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -366.414196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.414196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.823169 (E_RNA) where: Base-Base interactions energy: -248.535 where: short stacking energy: -105.408 Base-Backbone interact. energy: -0.222 local terms energy: -118.066564 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -22.985 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: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -403.468937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.468937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.602993 (E_RNA) where: Base-Base interactions energy: -269.878 where: short stacking energy: -121.965 Base-Backbone interact. energy: -0.943 local terms energy: -132.781962 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -33.845 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: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -342.486974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.486974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.822600 (E_RNA) where: Base-Base interactions energy: -221.892 where: short stacking energy: -93.916 Base-Backbone interact. energy: 1.255 local terms energy: -122.184947 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -332.546012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.546012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.132679 (E_RNA) where: Base-Base interactions energy: -228.331 where: short stacking energy: -101.381 Base-Backbone interact. energy: -0.347 local terms energy: -104.454775 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -21.429 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: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -345.723117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.723117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.067772 (E_RNA) where: Base-Base interactions energy: -225.308 where: short stacking energy: -93.432 Base-Backbone interact. energy: -0.498 local terms energy: -120.261426 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -25.113 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: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -460.860143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.860143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.706007 (E_RNA) where: Base-Base interactions energy: -316.622 where: short stacking energy: -130.693 Base-Backbone interact. energy: -0.403 local terms energy: -144.681092 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -445.760659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.760659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.960024 (E_RNA) where: Base-Base interactions energy: -306.292 where: short stacking energy: -138.669 Base-Backbone interact. energy: -0.067 local terms energy: -139.601834 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -446.107504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.107504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.346026 (E_RNA) where: Base-Base interactions energy: -307.912 where: short stacking energy: -132.969 Base-Backbone interact. energy: 0.704 local terms energy: -139.137587 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -428.748030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.748030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.058860 (E_RNA) where: Base-Base interactions energy: -278.825 where: short stacking energy: -125.461 Base-Backbone interact. energy: -0.081 local terms energy: -150.152657 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -39.741 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: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -390.693135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.693135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.889130 (E_RNA) where: Base-Base interactions energy: -262.050 where: short stacking energy: -126.166 Base-Backbone interact. energy: -0.022 local terms energy: -128.817492 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -379.035807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.035807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.086790 (E_RNA) where: Base-Base interactions energy: -242.572 where: short stacking energy: -109.170 Base-Backbone interact. energy: -1.000 local terms energy: -135.513977 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -32.211 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: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -362.065868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.065868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.481311 (E_RNA) where: Base-Base interactions energy: -255.136 where: short stacking energy: -106.403 Base-Backbone interact. energy: -0.305 local terms energy: -107.039699 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -28.711 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: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -342.732805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.732805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.011330 (E_RNA) where: Base-Base interactions energy: -243.825 where: short stacking energy: -109.612 Base-Backbone interact. energy: 0.994 local terms energy: -100.180789 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -338.594493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.594493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.044806 (E_RNA) where: Base-Base interactions energy: -226.070 where: short stacking energy: -97.712 Base-Backbone interact. energy: -0.286 local terms energy: -112.689440 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -326.176742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.176742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.432383 (E_RNA) where: Base-Base interactions energy: -220.111 where: short stacking energy: -88.269 Base-Backbone interact. energy: -0.740 local terms energy: -105.581648 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -21.701 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: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -468.118950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.118950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.159736 (E_RNA) where: Base-Base interactions energy: -317.242 where: short stacking energy: -144.954 Base-Backbone interact. energy: -0.880 local terms energy: -150.037782 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -448.887868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.887868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.020699 (E_RNA) where: Base-Base interactions energy: -311.852 where: short stacking energy: -136.818 Base-Backbone interact. energy: -0.323 local terms energy: -136.845967 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -443.750992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.750992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.065420 (E_RNA) where: Base-Base interactions energy: -303.656 where: short stacking energy: -131.617 Base-Backbone interact. energy: 0.256 local terms energy: -140.665085 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -423.027062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.027062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.134102 (E_RNA) where: Base-Base interactions energy: -288.384 where: short stacking energy: -133.394 Base-Backbone interact. energy: -0.294 local terms energy: -134.455403 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -407.692782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.692782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.941263 (E_RNA) where: Base-Base interactions energy: -265.656 where: short stacking energy: -123.672 Base-Backbone interact. energy: -0.106 local terms energy: -142.178384 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -366.376871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.376871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.523263 (E_RNA) where: Base-Base interactions energy: -246.114 where: short stacking energy: -107.213 Base-Backbone interact. energy: -0.045 local terms energy: -120.364894 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -363.477482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.477482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.744881 (E_RNA) where: Base-Base interactions energy: -247.135 where: short stacking energy: -109.586 Base-Backbone interact. energy: -0.244 local terms energy: -116.365833 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -361.149387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.149387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.666738 (E_RNA) where: Base-Base interactions energy: -250.124 where: short stacking energy: -117.600 Base-Backbone interact. energy: 1.990 local terms energy: -113.532937 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -29.417 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: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -329.599832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.599832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.126282 (E_RNA) where: Base-Base interactions energy: -226.515 where: short stacking energy: -98.576 Base-Backbone interact. energy: 2.723 local terms energy: -106.334205 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -20.682 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: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -337.362060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.362060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.496404 (E_RNA) where: Base-Base interactions energy: -236.010 where: short stacking energy: -96.283 Base-Backbone interact. energy: -1.481 local terms energy: -100.006097 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -25.677 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: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -469.264111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.264111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.326633 (E_RNA) where: Base-Base interactions energy: -320.511 where: short stacking energy: -128.727 Base-Backbone interact. energy: -0.867 local terms energy: -147.949558 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -36.638 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: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -443.480052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.480052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.664304 (E_RNA) where: Base-Base interactions energy: -293.575 where: short stacking energy: -136.391 Base-Backbone interact. energy: -1.052 local terms energy: -149.037987 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -430.972066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.972066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.265560 (E_RNA) where: Base-Base interactions energy: -285.986 where: short stacking energy: -125.001 Base-Backbone interact. energy: 0.139 local terms energy: -145.418921 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -401.786762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.786762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.399098 (E_RNA) where: Base-Base interactions energy: -272.812 where: short stacking energy: -112.697 Base-Backbone interact. energy: 0.560 local terms energy: -130.147579 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -32.979 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: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -401.233089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.233089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.351921 (E_RNA) where: Base-Base interactions energy: -277.625 where: short stacking energy: -131.133 Base-Backbone interact. energy: -1.229 local terms energy: -122.497684 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -397.102401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.102401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.372189 (E_RNA) where: Base-Base interactions energy: -259.884 where: short stacking energy: -114.684 Base-Backbone interact. energy: -0.188 local terms energy: -137.299988 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -375.523107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.523107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.813964 (E_RNA) where: Base-Base interactions energy: -248.854 where: short stacking energy: -102.038 Base-Backbone interact. energy: 1.771 local terms energy: -128.731180 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -28.912 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: 50 Temperature: 1.250000 Total energy: -340.341976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.341976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.653241 (E_RNA) where: Base-Base interactions energy: -226.944 where: short stacking energy: -101.729 Base-Backbone interact. energy: -0.635 local terms energy: -113.074536 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -29.198 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: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -339.636944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.636944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.175952 (E_RNA) where: Base-Base interactions energy: -226.891 where: short stacking energy: -100.486 Base-Backbone interact. energy: 2.478 local terms energy: -115.762961 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -26.633 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: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -325.999891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.999891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.374117 (E_RNA) where: Base-Base interactions energy: -225.963 where: short stacking energy: -91.491 Base-Backbone interact. energy: -0.482 local terms energy: -99.928300 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -456.097131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.097131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.242909 (E_RNA) where: Base-Base interactions energy: -311.200 where: short stacking energy: -137.510 Base-Backbone interact. energy: -0.250 local terms energy: -144.792974 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -39.819 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: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -459.128275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.128275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.164056 (E_RNA) where: Base-Base interactions energy: -309.696 where: short stacking energy: -123.299 Base-Backbone interact. energy: -0.180 local terms energy: -149.287183 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -433.865773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.865773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.211479 (E_RNA) where: Base-Base interactions energy: -290.068 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.481 local terms energy: -143.662700 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -412.740470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.740470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.862710 (E_RNA) where: Base-Base interactions energy: -271.887 where: short stacking energy: -121.658 Base-Backbone interact. energy: -0.145 local terms energy: -140.831093 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -401.267661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.267661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.521207 (E_RNA) where: Base-Base interactions energy: -269.783 where: short stacking energy: -118.978 Base-Backbone interact. energy: -0.108 local terms energy: -131.630715 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -37.143 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: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -389.031217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.031217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.231479 (E_RNA) where: Base-Base interactions energy: -259.979 where: short stacking energy: -115.294 Base-Backbone interact. energy: -0.717 local terms energy: -128.535943 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -353.980250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.980250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.018061 (E_RNA) where: Base-Base interactions energy: -232.579 where: short stacking energy: -94.318 Base-Backbone interact. energy: -0.197 local terms energy: -121.242158 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -21.137 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: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -346.436451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.436451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.587400 (E_RNA) where: Base-Base interactions energy: -225.516 where: short stacking energy: -94.492 Base-Backbone interact. energy: -1.299 local terms energy: -119.771823 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -26.104 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: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -342.171239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.171239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.525599 (E_RNA) where: Base-Base interactions energy: -228.469 where: short stacking energy: -93.484 Base-Backbone interact. energy: -1.445 local terms energy: -112.612148 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -341.399886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.399886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.812889 (E_RNA) where: Base-Base interactions energy: -236.517 where: short stacking energy: -112.638 Base-Backbone interact. energy: -1.407 local terms energy: -103.889145 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -25.512 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: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -475.350136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.350136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.537584 (E_RNA) where: Base-Base interactions energy: -329.679 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.561 local terms energy: -145.297461 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -39.995 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: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -440.026719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.026719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.079556 (E_RNA) where: Base-Base interactions energy: -299.082 where: short stacking energy: -130.003 Base-Backbone interact. energy: -0.756 local terms energy: -140.241413 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -418.112869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.112869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.214299 (E_RNA) where: Base-Base interactions energy: -277.399 where: short stacking energy: -128.353 Base-Backbone interact. energy: -0.110 local terms energy: -140.705973 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -425.447464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.447464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.462048 (E_RNA) where: Base-Base interactions energy: -292.017 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.536 local terms energy: -132.908884 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -40.478 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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -394.580144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.580144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.793954 (E_RNA) where: Base-Base interactions energy: -275.479 where: short stacking energy: -121.332 Base-Backbone interact. energy: -0.258 local terms energy: -119.056491 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -387.375138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.375138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.790237 (E_RNA) where: Base-Base interactions energy: -264.805 where: short stacking energy: -113.950 Base-Backbone interact. energy: 1.182 local terms energy: -124.167147 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -364.362704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.362704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.627282 (E_RNA) where: Base-Base interactions energy: -238.081 where: short stacking energy: -112.053 Base-Backbone interact. energy: 0.556 local terms energy: -127.102577 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -342.162455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.162455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.516298 (E_RNA) where: Base-Base interactions energy: -225.277 where: short stacking energy: -99.568 Base-Backbone interact. energy: -0.512 local terms energy: -116.727341 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -352.657808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.657808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.981836 (E_RNA) where: Base-Base interactions energy: -245.717 where: short stacking energy: -117.202 Base-Backbone interact. energy: 0.535 local terms energy: -107.800510 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -30.835 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: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -332.678555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.678555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.878420 (E_RNA) where: Base-Base interactions energy: -223.631 where: short stacking energy: -105.391 Base-Backbone interact. energy: -0.615 local terms energy: -108.632326 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -483.426518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.426518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.437896 (E_RNA) where: Base-Base interactions energy: -327.482 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.758 local terms energy: -155.197908 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.011 (S_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: 53 Temperature: 0.950000 Total energy: -456.801010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.801010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.805278 (E_RNA) where: Base-Base interactions energy: -308.439 where: short stacking energy: -139.443 Base-Backbone interact. energy: -0.040 local terms energy: -148.326511 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.004 (S_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: 53 Temperature: 1.000000 Total energy: -441.035451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.035451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.293494 (E_RNA) where: Base-Base interactions energy: -299.041 where: short stacking energy: -137.001 Base-Backbone interact. energy: -0.685 local terms energy: -141.567642 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -399.308204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.308204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.611035 (E_RNA) where: Base-Base interactions energy: -272.026 where: short stacking energy: -128.249 Base-Backbone interact. energy: -0.410 local terms energy: -127.174477 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -408.385895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.385895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.040672 (E_RNA) where: Base-Base interactions energy: -275.192 where: short stacking energy: -122.964 Base-Backbone interact. energy: -0.788 local terms energy: -133.061038 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -391.721751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.721751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.883782 (E_RNA) where: Base-Base interactions energy: -258.362 where: short stacking energy: -108.106 Base-Backbone interact. energy: -1.184 local terms energy: -132.337044 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -27.470 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: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -355.298252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.298252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.444267 (E_RNA) where: Base-Base interactions energy: -236.000 where: short stacking energy: -103.038 Base-Backbone interact. energy: -0.539 local terms energy: -118.905125 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -26.612 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: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -342.887312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.887312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.686899 (E_RNA) where: Base-Base interactions energy: -222.449 where: short stacking energy: -99.475 Base-Backbone interact. energy: -0.186 local terms energy: -121.052099 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -23.830 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: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -322.720695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.720695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.109693 (E_RNA) where: Base-Base interactions energy: -214.783 where: short stacking energy: -79.846 Base-Backbone interact. energy: 0.238 local terms energy: -108.565346 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -15.723 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: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -344.627605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.627605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.499412 (E_RNA) where: Base-Base interactions energy: -233.007 where: short stacking energy: -104.119 Base-Backbone interact. energy: -0.091 local terms energy: -112.400840 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -465.701586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.701586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.712499 (E_RNA) where: Base-Base interactions energy: -311.069 where: short stacking energy: -137.431 Base-Backbone interact. energy: -1.157 local terms energy: -153.486831 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.011 (S_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: 54 Temperature: 0.950000 Total energy: -450.123327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.123327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.264177 (E_RNA) where: Base-Base interactions energy: -305.770 where: short stacking energy: -144.045 Base-Backbone interact. energy: -0.044 local terms energy: -144.450681 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -40.996 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: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -420.271007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.271007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.520130 (E_RNA) where: Base-Base interactions energy: -279.958 where: short stacking energy: -140.676 Base-Backbone interact. energy: 0.147 local terms energy: -140.709086 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -39.999 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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -405.866278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.866278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.995542 (E_RNA) where: Base-Base interactions energy: -280.938 where: short stacking energy: -125.139 Base-Backbone interact. energy: 0.443 local terms energy: -125.500184 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -32.260 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: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -401.745440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.745440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.043423 (E_RNA) where: Base-Base interactions energy: -278.314 where: short stacking energy: -121.006 Base-Backbone interact. energy: -0.167 local terms energy: -123.562505 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -30.570 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: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -377.881118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.881118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.014821 (E_RNA) where: Base-Base interactions energy: -256.918 where: short stacking energy: -106.394 Base-Backbone interact. energy: -0.763 local terms energy: -120.333505 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -30.895 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: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -370.965223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.965223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.278250 (E_RNA) where: Base-Base interactions energy: -255.519 where: short stacking energy: -104.855 Base-Backbone interact. energy: -0.673 local terms energy: -116.086120 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -28.218 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -342.858583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.858583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.971785 (E_RNA) where: Base-Base interactions energy: -234.680 where: short stacking energy: -98.489 Base-Backbone interact. energy: -0.160 local terms energy: -108.131474 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -343.242783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.242783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.412501 (E_RNA) where: Base-Base interactions energy: -239.305 where: short stacking energy: -110.427 Base-Backbone interact. energy: 1.137 local terms energy: -105.244429 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -12.711 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -344.038845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.038845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.431515 (E_RNA) where: Base-Base interactions energy: -231.610 where: short stacking energy: -103.060 Base-Backbone interact. energy: 0.054 local terms energy: -112.876253 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -24.044 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: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -470.255002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.255002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.418510 (E_RNA) where: Base-Base interactions energy: -319.466 where: short stacking energy: -139.205 Base-Backbone interact. energy: -0.477 local terms energy: -150.474800 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -42.097 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: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -430.758859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.758859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.894817 (E_RNA) where: Base-Base interactions energy: -281.359 where: short stacking energy: -137.146 Base-Backbone interact. energy: -0.755 local terms energy: -148.781226 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -38.952 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: 55 Temperature: 1.000000 Total energy: -444.604289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.604289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.804557 (E_RNA) where: Base-Base interactions energy: -289.276 where: short stacking energy: -131.179 Base-Backbone interact. energy: -0.551 local terms energy: -154.977395 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -41.160 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: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -399.186632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.186632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.471234 (E_RNA) where: Base-Base interactions energy: -261.869 where: short stacking energy: -117.444 Base-Backbone interact. energy: -1.228 local terms energy: -136.374470 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -32.988 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: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -381.420064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.420064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.544105 (E_RNA) where: Base-Base interactions energy: -249.852 where: short stacking energy: -109.210 Base-Backbone interact. energy: -0.658 local terms energy: -131.034028 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -29.683 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: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -385.077709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.077709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.401710 (E_RNA) where: Base-Base interactions energy: -258.322 where: short stacking energy: -119.537 Base-Backbone interact. energy: -1.229 local terms energy: -125.850805 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -377.836915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.836915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.107450 (E_RNA) where: Base-Base interactions energy: -257.137 where: short stacking energy: -108.871 Base-Backbone interact. energy: -0.125 local terms energy: -120.845260 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -343.658890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.658890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.212062 (E_RNA) where: Base-Base interactions energy: -236.695 where: short stacking energy: -107.955 Base-Backbone interact. energy: -0.082 local terms energy: -107.435321 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -25.299 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: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -324.191195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.191195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.287608 (E_RNA) where: Base-Base interactions energy: -214.512 where: short stacking energy: -84.723 Base-Backbone interact. energy: -0.140 local terms energy: -109.636506 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -19.668 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: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -341.878704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.878704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.020039 (E_RNA) where: Base-Base interactions energy: -230.305 where: short stacking energy: -101.000 Base-Backbone interact. energy: -0.423 local terms energy: -111.291801 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -22.781 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: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -476.219545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.219545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.285233 (E_RNA) where: Base-Base interactions energy: -318.336 where: short stacking energy: -138.361 Base-Backbone interact. energy: -0.126 local terms energy: -157.822354 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -431.612149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.612149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.676124 (E_RNA) where: Base-Base interactions energy: -296.047 where: short stacking energy: -122.776 Base-Backbone interact. energy: -0.775 local terms energy: -134.854271 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -35.291 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: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -415.960102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.960102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.134918 (E_RNA) where: Base-Base interactions energy: -278.939 where: short stacking energy: -120.520 Base-Backbone interact. energy: -0.368 local terms energy: -136.827353 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -394.405368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.405368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.521905 (E_RNA) where: Base-Base interactions energy: -265.687 where: short stacking energy: -117.758 Base-Backbone interact. energy: -0.079 local terms energy: -128.755813 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -32.774 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: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -383.430023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.430023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.971170 (E_RNA) where: Base-Base interactions energy: -253.620 where: short stacking energy: -116.696 Base-Backbone interact. energy: -1.020 local terms energy: -129.330993 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -31.048 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -367.839742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.839742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.146732 (E_RNA) where: Base-Base interactions energy: -243.616 where: short stacking energy: -109.851 Base-Backbone interact. energy: -0.277 local terms energy: -124.253802 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -353.680164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.680164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.938977 (E_RNA) where: Base-Base interactions energy: -244.788 where: short stacking energy: -111.311 Base-Backbone interact. energy: 0.683 local terms energy: -109.834258 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -26.519 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: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -353.140295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.140295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.407696 (E_RNA) where: Base-Base interactions energy: -240.157 where: short stacking energy: -103.979 Base-Backbone interact. energy: -0.575 local terms energy: -112.675399 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -368.700693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.700693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.961299 (E_RNA) where: Base-Base interactions energy: -252.604 where: short stacking energy: -106.279 Base-Backbone interact. energy: -0.852 local terms energy: -115.504918 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -357.744750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.744750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.978603 (E_RNA) where: Base-Base interactions energy: -259.513 where: short stacking energy: -103.535 Base-Backbone interact. energy: -0.504 local terms energy: -97.961467 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -22.980 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: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -465.403635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.403635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.473311 (E_RNA) where: Base-Base interactions energy: -313.345 where: short stacking energy: -138.268 Base-Backbone interact. energy: -0.768 local terms energy: -151.359782 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -427.516422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.516422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.819195 (E_RNA) where: Base-Base interactions energy: -284.796 where: short stacking energy: -137.169 Base-Backbone interact. energy: -0.035 local terms energy: -142.988544 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -428.487943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.487943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.521566 (E_RNA) where: Base-Base interactions energy: -287.702 where: short stacking energy: -125.115 Base-Backbone interact. energy: -0.204 local terms energy: -140.614919 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -39.644 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -405.690927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.690927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.996933 (E_RNA) where: Base-Base interactions energy: -276.745 where: short stacking energy: -117.886 Base-Backbone interact. energy: -0.111 local terms energy: -129.141245 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -31.301 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: 57 Temperature: 1.100000 Total energy: -400.526020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.526020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.770423 (E_RNA) where: Base-Base interactions energy: -279.447 where: short stacking energy: -121.100 Base-Backbone interact. energy: 1.566 local terms energy: -122.890029 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -31.969 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: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -376.299961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.299961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.451952 (E_RNA) where: Base-Base interactions energy: -262.756 where: short stacking energy: -117.089 Base-Backbone interact. energy: 0.454 local terms energy: -114.150038 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -361.902116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.902116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.197808 (E_RNA) where: Base-Base interactions energy: -244.027 where: short stacking energy: -111.608 Base-Backbone interact. energy: -1.085 local terms energy: -117.086235 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -28.680 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: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -363.616095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.616095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.100361 (E_RNA) where: Base-Base interactions energy: -238.760 where: short stacking energy: -108.953 Base-Backbone interact. energy: 2.459 local terms energy: -127.799767 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -30.506 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: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -355.760182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.760182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.480642 (E_RNA) where: Base-Base interactions energy: -231.414 where: short stacking energy: -101.405 Base-Backbone interact. energy: -0.781 local terms energy: -124.286040 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -27.692 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: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -362.443060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.443060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.019164 (E_RNA) where: Base-Base interactions energy: -241.494 where: short stacking energy: -107.937 Base-Backbone interact. energy: 0.726 local terms energy: -122.250643 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -471.332892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.332892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.462196 (E_RNA) where: Base-Base interactions energy: -317.204 where: short stacking energy: -136.216 Base-Backbone interact. energy: -0.282 local terms energy: -153.976169 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -423.199305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.199305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.375648 (E_RNA) where: Base-Base interactions energy: -290.831 where: short stacking energy: -140.022 Base-Backbone interact. energy: 0.429 local terms energy: -132.973100 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -35.824 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: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -407.655135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.655135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.088663 (E_RNA) where: Base-Base interactions energy: -269.324 where: short stacking energy: -126.602 Base-Backbone interact. energy: -0.437 local terms energy: -138.327708 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -381.622880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.622880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.693093 (E_RNA) where: Base-Base interactions energy: -259.032 where: short stacking energy: -112.160 Base-Backbone interact. energy: -0.204 local terms energy: -122.457850 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -23.632 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: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -397.045657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.045657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.118719 (E_RNA) where: Base-Base interactions energy: -266.730 where: short stacking energy: -107.302 Base-Backbone interact. energy: -0.304 local terms energy: -130.085238 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -32.575 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: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -373.758910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.758910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.274283 (E_RNA) where: Base-Base interactions energy: -260.426 where: short stacking energy: -111.503 Base-Backbone interact. energy: -0.345 local terms energy: -113.503167 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -33.126 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: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -386.357825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.357825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.416869 (E_RNA) where: Base-Base interactions energy: -254.674 where: short stacking energy: -107.454 Base-Backbone interact. energy: -0.517 local terms energy: -131.225828 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -29.206 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: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -335.136459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.136459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.408522 (E_RNA) where: Base-Base interactions energy: -226.934 where: short stacking energy: -94.030 Base-Backbone interact. energy: -0.895 local terms energy: -107.579738 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -16.472 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -337.388735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.388735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.490654 (E_RNA) where: Base-Base interactions energy: -236.605 where: short stacking energy: -99.459 Base-Backbone interact. energy: -0.787 local terms energy: -100.099332 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -21.745 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: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -355.341050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.341050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.529795 (E_RNA) where: Base-Base interactions energy: -229.846 where: short stacking energy: -93.450 Base-Backbone interact. energy: -0.317 local terms energy: -125.366605 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -26.900 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: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -462.702475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.702475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.089429 (E_RNA) where: Base-Base interactions energy: -314.694 where: short stacking energy: -140.111 Base-Backbone interact. energy: 0.185 local terms energy: -148.580150 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -440.626686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.626686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.757495 (E_RNA) where: Base-Base interactions energy: -298.151 where: short stacking energy: -137.800 Base-Backbone interact. energy: -0.140 local terms energy: -142.465934 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -409.241231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.241231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.447909 (E_RNA) where: Base-Base interactions energy: -274.255 where: short stacking energy: -132.707 Base-Backbone interact. energy: -0.101 local terms energy: -135.092205 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -38.754 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: 59 Temperature: 1.050000 Total energy: -402.748473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.748473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.984923 (E_RNA) where: Base-Base interactions energy: -267.396 where: short stacking energy: -123.669 Base-Backbone interact. energy: -0.761 local terms energy: -134.827976 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -399.745691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.745691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.228778 (E_RNA) where: Base-Base interactions energy: -259.839 where: short stacking energy: -116.474 Base-Backbone interact. energy: -0.103 local terms energy: -140.287109 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -377.280286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.280286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.830927 (E_RNA) where: Base-Base interactions energy: -252.703 where: short stacking energy: -110.864 Base-Backbone interact. energy: -0.004 local terms energy: -125.123505 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -375.560823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.560823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.634122 (E_RNA) where: Base-Base interactions energy: -261.120 where: short stacking energy: -114.894 Base-Backbone interact. energy: -0.297 local terms energy: -114.216852 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -324.383149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.383149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.771244 (E_RNA) where: Base-Base interactions energy: -215.679 where: short stacking energy: -88.951 Base-Backbone interact. energy: 1.009 local terms energy: -110.100870 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -337.878681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.878681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.245978 (E_RNA) where: Base-Base interactions energy: -220.084 where: short stacking energy: -99.898 Base-Backbone interact. energy: 1.116 local terms energy: -119.277405 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -28.578 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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -339.442666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.442666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.669552 (E_RNA) where: Base-Base interactions energy: -230.703 where: short stacking energy: -95.706 Base-Backbone interact. energy: 1.817 local terms energy: -110.784047 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -454.095376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.095376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.519076 (E_RNA) where: Base-Base interactions energy: -301.379 where: short stacking energy: -144.033 Base-Backbone interact. energy: -0.644 local terms energy: -152.496174 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -441.609944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.609944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.947769 (E_RNA) where: Base-Base interactions energy: -296.866 where: short stacking energy: -143.005 Base-Backbone interact. energy: -0.128 local terms energy: -144.954608 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -43.281 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: 60 Temperature: 1.000000 Total energy: -413.541285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.541285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.603272 (E_RNA) where: Base-Base interactions energy: -277.211 where: short stacking energy: -133.405 Base-Backbone interact. energy: -0.380 local terms energy: -136.013106 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -409.058483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.058483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.389430 (E_RNA) where: Base-Base interactions energy: -268.523 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.103 local terms energy: -140.763295 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -34.615 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: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -406.468382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.468382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.794237 (E_RNA) where: Base-Base interactions energy: -281.229 where: short stacking energy: -130.361 Base-Backbone interact. energy: 0.838 local terms energy: -126.403850 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -401.305507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.305507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.476848 (E_RNA) where: Base-Base interactions energy: -267.397 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.155 local terms energy: -133.924729 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -368.238751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.238751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.388808 (E_RNA) where: Base-Base interactions energy: -246.552 where: short stacking energy: -110.470 Base-Backbone interact. energy: -0.060 local terms energy: -121.777283 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -337.179941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.179941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.209664 (E_RNA) where: Base-Base interactions energy: -226.876 where: short stacking energy: -94.488 Base-Backbone interact. energy: -0.152 local terms energy: -110.181651 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -18.437 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: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -343.135540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.135540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.572692 (E_RNA) where: Base-Base interactions energy: -234.521 where: short stacking energy: -103.739 Base-Backbone interact. energy: 0.952 local terms energy: -110.003531 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -350.547171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.547171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.646360 (E_RNA) where: Base-Base interactions energy: -236.155 where: short stacking energy: -102.150 Base-Backbone interact. energy: 0.332 local terms energy: -114.823282 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -29.214 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: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -468.967950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.967950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.979783 (E_RNA) where: Base-Base interactions energy: -310.238 where: short stacking energy: -131.465 Base-Backbone interact. energy: -0.218 local terms energy: -158.523839 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -435.609424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.609424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.097127 (E_RNA) where: Base-Base interactions energy: -288.446 where: short stacking energy: -131.821 Base-Backbone interact. energy: -0.078 local terms energy: -147.573391 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -415.004684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.004684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.259446 (E_RNA) where: Base-Base interactions energy: -274.041 where: short stacking energy: -126.338 Base-Backbone interact. energy: 0.113 local terms energy: -141.331461 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -401.219288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.219288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.537021 (E_RNA) where: Base-Base interactions energy: -258.748 where: short stacking energy: -110.754 Base-Backbone interact. energy: -0.900 local terms energy: -141.888987 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -403.070038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.070038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.172508 (E_RNA) where: Base-Base interactions energy: -271.431 where: short stacking energy: -112.633 Base-Backbone interact. energy: 2.185 local terms energy: -133.926529 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -33.757 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -381.502120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.502120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.646209 (E_RNA) where: Base-Base interactions energy: -256.421 where: short stacking energy: -103.309 Base-Backbone interact. energy: -0.140 local terms energy: -125.085856 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -361.902971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.902971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.044410 (E_RNA) where: Base-Base interactions energy: -239.780 where: short stacking energy: -104.764 Base-Backbone interact. energy: -0.055 local terms energy: -122.209937 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -362.384850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.384850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.565684 (E_RNA) where: Base-Base interactions energy: -264.995 where: short stacking energy: -107.934 Base-Backbone interact. energy: -0.778 local terms energy: -96.792079 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -346.484809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.484809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.521113 (E_RNA) where: Base-Base interactions energy: -233.142 where: short stacking energy: -112.511 Base-Backbone interact. energy: -0.122 local terms energy: -114.257004 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -29.263 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: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -334.142714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.142714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.712541 (E_RNA) where: Base-Base interactions energy: -215.005 where: short stacking energy: -90.718 Base-Backbone interact. energy: -0.331 local terms energy: -119.376831 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -25.602 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: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -467.273253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.273253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.477843 (E_RNA) where: Base-Base interactions energy: -317.528 where: short stacking energy: -136.267 Base-Backbone interact. energy: 0.255 local terms energy: -150.204763 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -428.272455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.272455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.626887 (E_RNA) where: Base-Base interactions energy: -285.524 where: short stacking energy: -131.748 Base-Backbone interact. energy: -0.903 local terms energy: -142.200003 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -400.982626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.982626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.162414 (E_RNA) where: Base-Base interactions energy: -264.699 where: short stacking energy: -121.789 Base-Backbone interact. energy: -0.085 local terms energy: -136.378656 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -409.969777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.969777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.989773 (E_RNA) where: Base-Base interactions energy: -274.522 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.458 local terms energy: -135.009865 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -392.117896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.117896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.413778 (E_RNA) where: Base-Base interactions energy: -266.449 where: short stacking energy: -111.838 Base-Backbone interact. energy: -0.079 local terms energy: -125.886312 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -392.387885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.387885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.650484 (E_RNA) where: Base-Base interactions energy: -267.312 where: short stacking energy: -115.247 Base-Backbone interact. energy: -0.632 local terms energy: -124.706243 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -30.880 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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -371.429963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.429963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.472892 (E_RNA) where: Base-Base interactions energy: -251.847 where: short stacking energy: -104.327 Base-Backbone interact. energy: -0.531 local terms energy: -119.095105 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -31.836 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: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -365.388770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.388770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.673236 (E_RNA) where: Base-Base interactions energy: -257.223 where: short stacking energy: -104.312 Base-Backbone interact. energy: 1.168 local terms energy: -109.617596 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -343.579524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.579524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.679383 (E_RNA) where: Base-Base interactions energy: -233.345 where: short stacking energy: -103.759 Base-Backbone interact. energy: -0.437 local terms energy: -109.897320 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -27.165 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: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -336.801619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.801619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.893184 (E_RNA) where: Base-Base interactions energy: -231.321 where: short stacking energy: -108.876 Base-Backbone interact. energy: 0.128 local terms energy: -105.699475 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -28.693 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: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -478.009854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.009854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.503450 (E_RNA) where: Base-Base interactions energy: -324.554 where: short stacking energy: -141.010 Base-Backbone interact. energy: -1.481 local terms energy: -152.468730 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -437.989675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.989675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.406792 (E_RNA) where: Base-Base interactions energy: -291.712 where: short stacking energy: -126.780 Base-Backbone interact. energy: -0.484 local terms energy: -146.210669 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -415.491705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.491705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.672825 (E_RNA) where: Base-Base interactions energy: -275.929 where: short stacking energy: -118.508 Base-Backbone interact. energy: 0.988 local terms energy: -140.732126 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -33.936 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: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -420.810660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.810660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.882908 (E_RNA) where: Base-Base interactions energy: -283.892 where: short stacking energy: -142.921 Base-Backbone interact. energy: -0.203 local terms energy: -136.788067 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -38.977 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: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -365.552415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.552415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.678582 (E_RNA) where: Base-Base interactions energy: -242.958 where: short stacking energy: -99.568 Base-Backbone interact. energy: 0.463 local terms energy: -123.183420 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -19.776 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: 63 Temperature: 1.150000 Total energy: -383.717387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.717387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.975047 (E_RNA) where: Base-Base interactions energy: -251.911 where: short stacking energy: -122.135 Base-Backbone interact. energy: -0.702 local terms energy: -131.362391 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -27.148 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: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -368.569559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.569559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.752262 (E_RNA) where: Base-Base interactions energy: -250.720 where: short stacking energy: -102.340 Base-Backbone interact. energy: -0.137 local terms energy: -117.894766 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -364.273058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.273058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.513258 (E_RNA) where: Base-Base interactions energy: -258.274 where: short stacking energy: -98.238 Base-Backbone interact. energy: -0.514 local terms energy: -105.724478 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -22.188 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: 63 Temperature: 1.300000 Total energy: -336.597169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.597169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.119720 (E_RNA) where: Base-Base interactions energy: -236.881 where: short stacking energy: -105.649 Base-Backbone interact. energy: 0.097 local terms energy: -100.335446 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -25.609 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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -347.689754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.689754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.113242 (E_RNA) where: Base-Base interactions energy: -229.359 where: short stacking energy: -103.179 Base-Backbone interact. energy: -0.008 local terms energy: -118.746324 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -456.495331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.495331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.574807 (E_RNA) where: Base-Base interactions energy: -308.408 where: short stacking energy: -148.953 Base-Backbone interact. energy: -0.917 local terms energy: -147.249645 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -39.418 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: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -440.226387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.226387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.305578 (E_RNA) where: Base-Base interactions energy: -297.577 where: short stacking energy: -127.406 Base-Backbone interact. energy: -0.363 local terms energy: -142.365771 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -419.797026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.797026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.908775 (E_RNA) where: Base-Base interactions energy: -280.625 where: short stacking energy: -131.466 Base-Backbone interact. energy: -0.322 local terms energy: -138.962186 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -38.016 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: 64 Temperature: 1.050000 Total energy: -405.142565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.142565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.474625 (E_RNA) where: Base-Base interactions energy: -261.409 where: short stacking energy: -114.786 Base-Backbone interact. energy: -0.451 local terms energy: -143.614488 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -32.450 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: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -392.288006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.288006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.574061 (E_RNA) where: Base-Base interactions energy: -270.877 where: short stacking energy: -110.252 Base-Backbone interact. energy: -3.032 local terms energy: -118.665440 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -30.897 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: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -392.077099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.077099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.356114 (E_RNA) where: Base-Base interactions energy: -266.451 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.114 local terms energy: -125.790969 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -36.775 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: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -403.068215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.068215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.246726 (E_RNA) where: Base-Base interactions energy: -280.999 where: short stacking energy: -119.570 Base-Backbone interact. energy: -0.539 local terms energy: -121.708572 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -369.065740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.065740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.635219 (E_RNA) where: Base-Base interactions energy: -247.271 where: short stacking energy: -109.357 Base-Backbone interact. energy: -0.114 local terms energy: -122.249363 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -345.579318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.579318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.921324 (E_RNA) where: Base-Base interactions energy: -228.149 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.510 local terms energy: -117.261882 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -331.914417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.914417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.354541 (E_RNA) where: Base-Base interactions energy: -231.794 where: short stacking energy: -96.741 Base-Backbone interact. energy: 2.853 local terms energy: -103.413682 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -472.865694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.865694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.963793 (E_RNA) where: Base-Base interactions energy: -316.537 where: short stacking energy: -144.804 Base-Backbone interact. energy: -0.926 local terms energy: -155.501082 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -42.064 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: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -434.243066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.243066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.629137 (E_RNA) where: Base-Base interactions energy: -287.711 where: short stacking energy: -135.640 Base-Backbone interact. energy: 0.350 local terms energy: -147.267475 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -415.480946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.480946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.678564 (E_RNA) where: Base-Base interactions energy: -271.715 where: short stacking energy: -125.638 Base-Backbone interact. energy: -0.096 local terms energy: -143.867516 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -396.739283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.739283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.079855 (E_RNA) where: Base-Base interactions energy: -268.854 where: short stacking energy: -114.547 Base-Backbone interact. energy: -0.345 local terms energy: -127.881686 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -391.597119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.597119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.825089 (E_RNA) where: Base-Base interactions energy: -248.421 where: short stacking energy: -114.246 Base-Backbone interact. energy: -0.565 local terms energy: -142.839111 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -33.171 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -409.760081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.760081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.795533 (E_RNA) where: Base-Base interactions energy: -277.493 where: short stacking energy: -119.253 Base-Backbone interact. energy: -0.752 local terms energy: -131.550409 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -33.312 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: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -370.224372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.224372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.509640 (E_RNA) where: Base-Base interactions energy: -239.018 where: short stacking energy: -108.482 Base-Backbone interact. energy: 0.123 local terms energy: -131.615126 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -340.369140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.369140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.714951 (E_RNA) where: Base-Base interactions energy: -221.382 where: short stacking energy: -90.945 Base-Backbone interact. energy: -0.361 local terms energy: -118.971997 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -21.701 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: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -340.462377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.462377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.776952 (E_RNA) where: Base-Base interactions energy: -237.406 where: short stacking energy: -105.969 Base-Backbone interact. energy: -0.100 local terms energy: -103.270926 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -29.141 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -341.457910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.457910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.640074 (E_RNA) where: Base-Base interactions energy: -229.801 where: short stacking energy: -99.656 Base-Backbone interact. energy: 2.736 local terms energy: -114.575326 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -23.068 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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -439.044312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.044312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.119092 (E_RNA) where: Base-Base interactions energy: -301.931 where: short stacking energy: -132.694 Base-Backbone interact. energy: -0.018 local terms energy: -137.170540 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -461.399956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.399956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.506711 (E_RNA) where: Base-Base interactions energy: -312.499 where: short stacking energy: -142.096 Base-Backbone interact. energy: -0.256 local terms energy: -148.751387 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -42.612 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: 66 Temperature: 1.000000 Total energy: -418.372722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.372722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.767788 (E_RNA) where: Base-Base interactions energy: -274.637 where: short stacking energy: -125.323 Base-Backbone interact. energy: -0.357 local terms energy: -143.773407 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -414.721058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.721058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.391628 (E_RNA) where: Base-Base interactions energy: -269.813 where: short stacking energy: -118.733 Base-Backbone interact. energy: -0.605 local terms energy: -144.973423 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -36.305 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: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -401.175754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.175754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.448251 (E_RNA) where: Base-Base interactions energy: -277.287 where: short stacking energy: -118.983 Base-Backbone interact. energy: -0.139 local terms energy: -124.022007 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -32.190 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: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -378.411548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.411548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.789645 (E_RNA) where: Base-Base interactions energy: -267.128 where: short stacking energy: -114.529 Base-Backbone interact. energy: -0.618 local terms energy: -111.043775 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -22.922 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: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -367.181854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.181854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.346499 (E_RNA) where: Base-Base interactions energy: -253.693 where: short stacking energy: -100.676 Base-Backbone interact. energy: -0.322 local terms energy: -113.331748 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -344.768128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.768128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.972141 (E_RNA) where: Base-Base interactions energy: -227.377 where: short stacking energy: -100.712 Base-Backbone interact. energy: 1.642 local terms energy: -119.237228 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -21.261 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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -351.884199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.884199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.291328 (E_RNA) where: Base-Base interactions energy: -238.467 where: short stacking energy: -102.576 Base-Backbone interact. energy: -0.097 local terms energy: -113.727430 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -333.524268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.524268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.684198 (E_RNA) where: Base-Base interactions energy: -221.339 where: short stacking energy: -98.031 Base-Backbone interact. energy: 0.210 local terms energy: -112.555133 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -29.020 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: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -437.782619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.782619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.834799 (E_RNA) where: Base-Base interactions energy: -286.124 where: short stacking energy: -123.378 Base-Backbone interact. energy: -0.212 local terms energy: -151.499502 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -419.224303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.224303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.373438 (E_RNA) where: Base-Base interactions energy: -276.135 where: short stacking energy: -120.871 Base-Backbone interact. energy: -0.424 local terms energy: -142.814453 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -450.868836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.868836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.165455 (E_RNA) where: Base-Base interactions energy: -307.361 where: short stacking energy: -131.853 Base-Backbone interact. energy: -0.019 local terms energy: -143.785731 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -402.612591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.612591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.908515 (E_RNA) where: Base-Base interactions energy: -270.740 where: short stacking energy: -121.223 Base-Backbone interact. energy: -0.248 local terms energy: -131.920562 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -381.192170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.192170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.363629 (E_RNA) where: Base-Base interactions energy: -252.699 where: short stacking energy: -114.558 Base-Backbone interact. energy: -0.885 local terms energy: -127.779569 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -33.407 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: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -405.681442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.681442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.011312 (E_RNA) where: Base-Base interactions energy: -270.614 where: short stacking energy: -123.698 Base-Backbone interact. energy: -0.098 local terms energy: -135.298835 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -35.717 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: 67 Temperature: 1.200000 Total energy: -380.489517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.489517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.202705 (E_RNA) where: Base-Base interactions energy: -263.381 where: short stacking energy: -108.792 Base-Backbone interact. energy: -0.465 local terms energy: -117.356087 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -31.841 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: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -354.940425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.940425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.352682 (E_RNA) where: Base-Base interactions energy: -226.988 where: short stacking energy: -96.439 Base-Backbone interact. energy: 0.183 local terms energy: -128.547093 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -324.644950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.644950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.158046 (E_RNA) where: Base-Base interactions energy: -216.909 where: short stacking energy: -94.448 Base-Backbone interact. energy: -0.052 local terms energy: -108.196918 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -346.420995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.420995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.962902 (E_RNA) where: Base-Base interactions energy: -226.893 where: short stacking energy: -104.313 Base-Backbone interact. energy: -0.456 local terms energy: -119.613429 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -26.660 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: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -453.210065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.210065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.241623 (E_RNA) where: Base-Base interactions energy: -300.030 where: short stacking energy: -126.408 Base-Backbone interact. energy: -0.072 local terms energy: -153.139472 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -425.375686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.375686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.688179 (E_RNA) where: Base-Base interactions energy: -275.278 where: short stacking energy: -128.156 Base-Backbone interact. energy: -0.786 local terms energy: -149.624518 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -434.738538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.738538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.198034 (E_RNA) where: Base-Base interactions energy: -294.018 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.893 local terms energy: -140.287142 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -402.336638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.336638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.508746 (E_RNA) where: Base-Base interactions energy: -284.427 where: short stacking energy: -127.817 Base-Backbone interact. energy: -0.980 local terms energy: -117.101374 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -403.833472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.833472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.074640 (E_RNA) where: Base-Base interactions energy: -280.802 where: short stacking energy: -120.521 Base-Backbone interact. energy: -0.340 local terms energy: -122.932414 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -35.008 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: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -386.943927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.943927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.612132 (E_RNA) where: Base-Base interactions energy: -256.572 where: short stacking energy: -111.862 Base-Backbone interact. energy: -0.261 local terms energy: -130.778875 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -34.905 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: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -377.508043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.508043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.731504 (E_RNA) where: Base-Base interactions energy: -251.858 where: short stacking energy: -112.646 Base-Backbone interact. energy: -1.043 local terms energy: -124.830762 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -344.911372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.911372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.183000 (E_RNA) where: Base-Base interactions energy: -233.497 where: short stacking energy: -106.914 Base-Backbone interact. energy: -0.223 local terms energy: -111.463390 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -328.366210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.366210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.658013 (E_RNA) where: Base-Base interactions energy: -216.040 where: short stacking energy: -85.983 Base-Backbone interact. energy: 0.228 local terms energy: -112.846541 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -19.805 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: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -323.944124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.944124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.044028 (E_RNA) where: Base-Base interactions energy: -218.145 where: short stacking energy: -88.520 Base-Backbone interact. energy: -1.448 local terms energy: -104.451057 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -9.040 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -24.886 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: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -457.441083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.441083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.446794 (E_RNA) where: Base-Base interactions energy: -309.997 where: short stacking energy: -134.585 Base-Backbone interact. energy: -0.263 local terms energy: -147.187458 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -39.725 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -448.534026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.534026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.614134 (E_RNA) where: Base-Base interactions energy: -300.875 where: short stacking energy: -131.600 Base-Backbone interact. energy: -0.324 local terms energy: -147.414213 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -38.240 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: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -419.547658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.547658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.692200 (E_RNA) where: Base-Base interactions energy: -280.303 where: short stacking energy: -123.584 Base-Backbone interact. energy: -1.219 local terms energy: -138.170290 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -35.370 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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -417.605519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.605519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.818254 (E_RNA) where: Base-Base interactions energy: -293.281 where: short stacking energy: -131.773 Base-Backbone interact. energy: -0.037 local terms energy: -124.500837 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -398.560208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.560208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.620237 (E_RNA) where: Base-Base interactions energy: -267.188 where: short stacking energy: -117.971 Base-Backbone interact. energy: -0.892 local terms energy: -131.540464 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -30.406 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: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -392.208256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.208256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.409646 (E_RNA) where: Base-Base interactions energy: -263.192 where: short stacking energy: -118.742 Base-Backbone interact. energy: -0.201 local terms energy: -129.017055 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -35.052 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: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -366.551582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.551582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.707309 (E_RNA) where: Base-Base interactions energy: -250.344 where: short stacking energy: -114.831 Base-Backbone interact. energy: -0.443 local terms energy: -115.920629 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -25.592 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: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -362.922669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.922669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.484690 (E_RNA) where: Base-Base interactions energy: -245.086 where: short stacking energy: -109.254 Base-Backbone interact. energy: -0.408 local terms energy: -117.990973 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -336.912255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.912255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.345731 (E_RNA) where: Base-Base interactions energy: -228.559 where: short stacking energy: -103.080 Base-Backbone interact. energy: 0.831 local terms energy: -109.617161 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -344.059019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.059019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.171311 (E_RNA) where: Base-Base interactions energy: -233.519 where: short stacking energy: -101.715 Base-Backbone interact. energy: -0.396 local terms energy: -110.256446 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -27.292 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: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -456.739960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.739960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.791938 (E_RNA) where: Base-Base interactions energy: -302.898 where: short stacking energy: -140.131 Base-Backbone interact. energy: -0.944 local terms energy: -152.950058 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -41.918 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: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -443.888052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.888052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.459906 (E_RNA) where: Base-Base interactions energy: -300.300 where: short stacking energy: -135.090 Base-Backbone interact. energy: -0.029 local terms energy: -144.131047 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -423.861693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.861693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.124062 (E_RNA) where: Base-Base interactions energy: -279.576 where: short stacking energy: -136.601 Base-Backbone interact. energy: 0.561 local terms energy: -145.109846 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -420.802916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.802916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.926495 (E_RNA) where: Base-Base interactions energy: -278.070 where: short stacking energy: -124.474 Base-Backbone interact. energy: -0.400 local terms energy: -142.456626 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -40.084 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: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -405.209103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.209103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.279047 (E_RNA) where: Base-Base interactions energy: -279.869 where: short stacking energy: -130.407 Base-Backbone interact. energy: -0.151 local terms energy: -125.258911 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -35.884 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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -413.062931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.062931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.205689 (E_RNA) where: Base-Base interactions energy: -271.069 where: short stacking energy: -114.799 Base-Backbone interact. energy: -0.188 local terms energy: -141.948753 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -37.295 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: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -378.528226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.528226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.621877 (E_RNA) where: Base-Base interactions energy: -261.651 where: short stacking energy: -110.649 Base-Backbone interact. energy: -1.055 local terms energy: -115.916182 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -365.643529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.643529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.740478 (E_RNA) where: Base-Base interactions energy: -253.564 where: short stacking energy: -111.189 Base-Backbone interact. energy: -0.050 local terms energy: -112.126967 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -29.061 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: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -345.695774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.695774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.865638 (E_RNA) where: Base-Base interactions energy: -234.124 where: short stacking energy: -100.523 Base-Backbone interact. energy: -0.523 local terms energy: -111.218810 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -307.745918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.745918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.269877 (E_RNA) where: Base-Base interactions energy: -208.563 where: short stacking energy: -86.029 Base-Backbone interact. energy: 0.609 local terms energy: -100.316406 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -17.385 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: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -460.079987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.079987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.161828 (E_RNA) where: Base-Base interactions energy: -304.029 where: short stacking energy: -134.826 Base-Backbone interact. energy: -0.669 local terms energy: -155.463019 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -465.224441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.224441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.282272 (E_RNA) where: Base-Base interactions energy: -307.392 where: short stacking energy: -134.383 Base-Backbone interact. energy: -0.369 local terms energy: -157.521902 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -41.169 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: 71 Temperature: 1.000000 Total energy: -433.811934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.811934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.180645 (E_RNA) where: Base-Base interactions energy: -291.670 where: short stacking energy: -124.519 Base-Backbone interact. energy: -0.203 local terms energy: -142.307301 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -415.377979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.377979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.608867 (E_RNA) where: Base-Base interactions energy: -282.204 where: short stacking energy: -132.192 Base-Backbone interact. energy: -1.777 local terms energy: -131.627708 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -31.297 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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -402.301830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.301830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.492243 (E_RNA) where: Base-Base interactions energy: -269.343 where: short stacking energy: -113.348 Base-Backbone interact. energy: -0.228 local terms energy: -132.921660 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -30.448 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: 71 Temperature: 1.150000 Total energy: -389.557019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.557019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.996515 (E_RNA) where: Base-Base interactions energy: -262.862 where: short stacking energy: -116.966 Base-Backbone interact. energy: -0.203 local terms energy: -126.931981 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -39.024 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: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -378.185807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.185807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.267931 (E_RNA) where: Base-Base interactions energy: -258.999 where: short stacking energy: -106.730 Base-Backbone interact. energy: -0.263 local terms energy: -119.005850 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -377.954346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.954346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.052127 (E_RNA) where: Base-Base interactions energy: -253.548 where: short stacking energy: -108.546 Base-Backbone interact. energy: 0.891 local terms energy: -125.395920 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -31.316 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: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -332.173185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.173185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.647732 (E_RNA) where: Base-Base interactions energy: -226.067 where: short stacking energy: -93.518 Base-Backbone interact. energy: 0.967 local terms energy: -107.547150 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -17.369 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: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -310.017128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.017128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.472652 (E_RNA) where: Base-Base interactions energy: -207.170 where: short stacking energy: -94.819 Base-Backbone interact. energy: -0.869 local terms energy: -102.434152 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -13.662 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: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -467.035720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.035720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.148426 (E_RNA) where: Base-Base interactions energy: -312.412 where: short stacking energy: -147.549 Base-Backbone interact. energy: -1.246 local terms energy: -153.490673 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -42.989 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: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -448.132228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.132228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.705223 (E_RNA) where: Base-Base interactions energy: -308.199 where: short stacking energy: -136.089 Base-Backbone interact. energy: -0.921 local terms energy: -139.585464 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -422.934547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.934547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.028083 (E_RNA) where: Base-Base interactions energy: -281.361 where: short stacking energy: -126.538 Base-Backbone interact. energy: -0.369 local terms energy: -141.298436 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -418.859071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.859071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.013431 (E_RNA) where: Base-Base interactions energy: -284.832 where: short stacking energy: -121.619 Base-Backbone interact. energy: -0.187 local terms energy: -133.995033 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -409.274182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.274182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.559713 (E_RNA) where: Base-Base interactions energy: -284.723 where: short stacking energy: -133.563 Base-Backbone interact. energy: -0.112 local terms energy: -124.724413 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -39.516 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: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -372.804988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.804988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.860059 (E_RNA) where: Base-Base interactions energy: -238.158 where: short stacking energy: -107.049 Base-Backbone interact. energy: -0.751 local terms energy: -133.951211 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -33.460 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: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -355.766421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.766421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.885494 (E_RNA) where: Base-Base interactions energy: -236.575 where: short stacking energy: -97.090 Base-Backbone interact. energy: -0.668 local terms energy: -118.642875 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -373.055902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.055902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.280269 (E_RNA) where: Base-Base interactions energy: -249.866 where: short stacking energy: -124.153 Base-Backbone interact. energy: -0.637 local terms energy: -122.777474 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -333.342050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.342050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.623252 (E_RNA) where: Base-Base interactions energy: -214.890 where: short stacking energy: -94.183 Base-Backbone interact. energy: -1.117 local terms energy: -117.616463 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -319.724397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.724397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.160245 (E_RNA) where: Base-Base interactions energy: -209.625 where: short stacking energy: -83.163 Base-Backbone interact. energy: -0.898 local terms energy: -109.637227 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -19.670 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: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -463.008826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.008826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.114698 (E_RNA) where: Base-Base interactions energy: -318.254 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.163 local terms energy: -144.698518 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -40.054 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: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -456.732065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.732065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.779462 (E_RNA) where: Base-Base interactions energy: -302.871 where: short stacking energy: -139.932 Base-Backbone interact. energy: -0.521 local terms energy: -153.388057 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -38.752 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: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -435.615108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.615108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.725029 (E_RNA) where: Base-Base interactions energy: -291.789 where: short stacking energy: -136.761 Base-Backbone interact. energy: -0.607 local terms energy: -143.328415 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -42.760 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: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -420.184318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.184318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.400928 (E_RNA) where: Base-Base interactions energy: -282.390 where: short stacking energy: -115.381 Base-Backbone interact. energy: -0.491 local terms energy: -137.520056 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -397.660401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.660401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.201371 (E_RNA) where: Base-Base interactions energy: -268.008 where: short stacking energy: -115.926 Base-Backbone interact. energy: -0.122 local terms energy: -130.071348 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -380.818063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.818063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.505661 (E_RNA) where: Base-Base interactions energy: -249.728 where: short stacking energy: -106.353 Base-Backbone interact. energy: -0.149 local terms energy: -131.628990 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -387.900181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.900181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.945657 (E_RNA) where: Base-Base interactions energy: -268.201 where: short stacking energy: -121.174 Base-Backbone interact. energy: 3.080 local terms energy: -122.825259 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -31.671 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: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -358.598261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.598261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.738869 (E_RNA) where: Base-Base interactions energy: -244.952 where: short stacking energy: -109.629 Base-Backbone interact. energy: -0.973 local terms energy: -112.813326 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -24.458 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: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -341.657580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.657580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.856060 (E_RNA) where: Base-Base interactions energy: -231.315 where: short stacking energy: -98.787 Base-Backbone interact. energy: -0.651 local terms energy: -109.890540 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -25.696 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: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -327.903292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.903292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.585546 (E_RNA) where: Base-Base interactions energy: -221.622 where: short stacking energy: -93.617 Base-Backbone interact. energy: -0.509 local terms energy: -106.454286 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -467.852594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.852594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.126543 (E_RNA) where: Base-Base interactions energy: -317.210 where: short stacking energy: -139.275 Base-Backbone interact. energy: -0.008 local terms energy: -150.908563 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -43.483 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: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -425.312122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.312122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.315893 (E_RNA) where: Base-Base interactions energy: -283.908 where: short stacking energy: -123.253 Base-Backbone interact. energy: -0.204 local terms energy: -141.203931 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.004 (S_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: 74 Temperature: 1.000000 Total energy: -401.413709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.413709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.695190 (E_RNA) where: Base-Base interactions energy: -284.114 where: short stacking energy: -137.752 Base-Backbone interact. energy: -0.107 local terms energy: -117.473707 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -412.074778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.074778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.250639 (E_RNA) where: Base-Base interactions energy: -274.065 where: short stacking energy: -136.191 Base-Backbone interact. energy: -0.641 local terms energy: -137.544881 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -37.601 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: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -393.062707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.062707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.144250 (E_RNA) where: Base-Base interactions energy: -266.962 where: short stacking energy: -122.385 Base-Backbone interact. energy: -0.159 local terms energy: -126.023085 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -33.165 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: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -374.126081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.126081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260928 (E_RNA) where: Base-Base interactions energy: -247.939 where: short stacking energy: -105.259 Base-Backbone interact. energy: -0.134 local terms energy: -126.188098 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -31.239 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: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -347.204866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.204866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.519373 (E_RNA) where: Base-Base interactions energy: -230.528 where: short stacking energy: -101.435 Base-Backbone interact. energy: -0.519 local terms energy: -117.472583 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -363.859058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.859058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.149481 (E_RNA) where: Base-Base interactions energy: -232.677 where: short stacking energy: -103.151 Base-Backbone interact. energy: -0.926 local terms energy: -130.547238 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -28.108 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: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -334.596349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.596349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.836978 (E_RNA) where: Base-Base interactions energy: -231.857 where: short stacking energy: -97.907 Base-Backbone interact. energy: 0.317 local terms energy: -103.297492 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -20.176 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: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -325.461289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.461289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.996313 (E_RNA) where: Base-Base interactions energy: -219.445 where: short stacking energy: -103.212 Base-Backbone interact. energy: 1.682 local terms energy: -108.232605 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -24.878 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: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -458.064647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.064647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.102302 (E_RNA) where: Base-Base interactions energy: -310.650 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.533 local terms energy: -146.918573 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -408.623991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.623991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.866940 (E_RNA) where: Base-Base interactions energy: -272.984 where: short stacking energy: -121.296 Base-Backbone interact. energy: -0.502 local terms energy: -135.380670 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -33.571 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: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -417.994509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.994509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.350243 (E_RNA) where: Base-Base interactions energy: -287.075 where: short stacking energy: -131.850 Base-Backbone interact. energy: -0.247 local terms energy: -131.028517 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -404.822925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.822925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.889546 (E_RNA) where: Base-Base interactions energy: -272.732 where: short stacking energy: -132.311 Base-Backbone interact. energy: 0.722 local terms energy: -132.880400 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -379.155446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.155446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.342242 (E_RNA) where: Base-Base interactions energy: -249.879 where: short stacking energy: -106.207 Base-Backbone interact. energy: -0.400 local terms energy: -129.063104 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -365.020812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.020812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.104222 (E_RNA) where: Base-Base interactions energy: -248.987 where: short stacking energy: -106.771 Base-Backbone interact. energy: -0.531 local terms energy: -115.586154 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -365.140921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.140921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.831593 (E_RNA) where: Base-Base interactions energy: -253.852 where: short stacking energy: -106.990 Base-Backbone interact. energy: 0.150 local terms energy: -112.129803 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -29.140 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: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -349.728142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.728142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.846016 (E_RNA) where: Base-Base interactions energy: -240.420 where: short stacking energy: -99.675 Base-Backbone interact. energy: -0.681 local terms energy: -108.745144 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -21.236 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: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -358.145498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.145498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.249398 (E_RNA) where: Base-Base interactions energy: -235.222 where: short stacking energy: -108.541 Base-Backbone interact. energy: -0.561 local terms energy: -122.466299 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -33.278 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: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -337.263176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.263176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.523420 (E_RNA) where: Base-Base interactions energy: -237.156 where: short stacking energy: -97.775 Base-Backbone interact. energy: 2.192 local terms energy: -102.559242 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -459.249625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.249625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.787222 (E_RNA) where: Base-Base interactions energy: -311.612 where: short stacking energy: -128.188 Base-Backbone interact. energy: 0.952 local terms energy: -149.127045 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -41.697 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: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -414.472257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.472257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.682426 (E_RNA) where: Base-Base interactions energy: -276.780 where: short stacking energy: -126.097 Base-Backbone interact. energy: -0.241 local terms energy: -137.661882 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -423.597071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.597071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.887849 (E_RNA) where: Base-Base interactions energy: -288.339 where: short stacking energy: -125.450 Base-Backbone interact. energy: -0.681 local terms energy: -134.866902 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -412.128771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.128771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.184685 (E_RNA) where: Base-Base interactions energy: -284.435 where: short stacking energy: -124.098 Base-Backbone interact. energy: -0.374 local terms energy: -127.375861 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -36.372 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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -395.776758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.776758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.838601 (E_RNA) where: Base-Base interactions energy: -270.366 where: short stacking energy: -113.846 Base-Backbone interact. energy: -0.356 local terms energy: -125.115922 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -356.607163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.607163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.746174 (E_RNA) where: Base-Base interactions energy: -231.057 where: short stacking energy: -105.744 Base-Backbone interact. energy: -0.880 local terms energy: -124.809820 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -367.402120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.402120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.668104 (E_RNA) where: Base-Base interactions energy: -261.903 where: short stacking energy: -103.330 Base-Backbone interact. energy: -0.315 local terms energy: -105.450916 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -343.122279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.122279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.720312 (E_RNA) where: Base-Base interactions energy: -217.531 where: short stacking energy: -95.792 Base-Backbone interact. energy: -0.187 local terms energy: -126.001876 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -352.850721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.850721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.957870 (E_RNA) where: Base-Base interactions energy: -239.269 where: short stacking energy: -94.543 Base-Backbone interact. energy: 1.995 local terms energy: -115.683775 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -26.000 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: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -353.360159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.360159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.609906 (E_RNA) where: Base-Base interactions energy: -240.392 where: short stacking energy: -107.452 Base-Backbone interact. energy: 2.513 local terms energy: -115.730792 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -457.095604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.095604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.386068 (E_RNA) where: Base-Base interactions energy: -316.812 where: short stacking energy: -129.431 Base-Backbone interact. energy: -0.599 local terms energy: -139.975651 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -422.470654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.470654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.658382 (E_RNA) where: Base-Base interactions energy: -282.866 where: short stacking energy: -127.997 Base-Backbone interact. energy: -0.509 local terms energy: -139.283263 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -403.498327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.498327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.955558 (E_RNA) where: Base-Base interactions energy: -267.541 where: short stacking energy: -115.000 Base-Backbone interact. energy: -0.141 local terms energy: -136.273582 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -411.194673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.194673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.582663 (E_RNA) where: Base-Base interactions energy: -266.246 where: short stacking energy: -117.470 Base-Backbone interact. energy: -0.251 local terms energy: -145.085845 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -34.964 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: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -396.925438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.925438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.155857 (E_RNA) where: Base-Base interactions energy: -276.429 where: short stacking energy: -123.376 Base-Backbone interact. energy: -0.091 local terms energy: -120.635402 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -33.123 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: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -382.055941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.055941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.106258 (E_RNA) where: Base-Base interactions energy: -251.051 where: short stacking energy: -115.950 Base-Backbone interact. energy: -1.549 local terms energy: -129.506792 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -362.946559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.946559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.516476 (E_RNA) where: Base-Base interactions energy: -246.309 where: short stacking energy: -104.312 Base-Backbone interact. energy: -1.969 local terms energy: -115.238501 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -352.721357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.721357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.028188 (E_RNA) where: Base-Base interactions energy: -237.044 where: short stacking energy: -95.485 Base-Backbone interact. energy: -0.352 local terms energy: -115.631665 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -20.542 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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -334.580825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.580825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.712869 (E_RNA) where: Base-Base interactions energy: -223.982 where: short stacking energy: -91.957 Base-Backbone interact. energy: 1.414 local terms energy: -112.144074 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -349.466086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.466086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.911987 (E_RNA) where: Base-Base interactions energy: -229.261 where: short stacking energy: -100.653 Base-Backbone interact. energy: -0.116 local terms energy: -120.534949 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -28.673 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: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -474.782682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.782682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.173757 (E_RNA) where: Base-Base interactions energy: -319.185 where: short stacking energy: -141.214 Base-Backbone interact. energy: -0.423 local terms energy: -155.566333 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -429.369830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.369830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.617811 (E_RNA) where: Base-Base interactions energy: -286.648 where: short stacking energy: -123.925 Base-Backbone interact. energy: -0.473 local terms energy: -142.496524 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -32.252 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: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -420.668347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.668347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.745130 (E_RNA) where: Base-Base interactions energy: -282.501 where: short stacking energy: -124.854 Base-Backbone interact. energy: -0.757 local terms energy: -137.487337 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -38.041 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: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -409.543142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.543142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.606741 (E_RNA) where: Base-Base interactions energy: -274.834 where: short stacking energy: -113.986 Base-Backbone interact. energy: -0.731 local terms energy: -134.041409 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -396.515517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.515517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.642005 (E_RNA) where: Base-Base interactions energy: -260.535 where: short stacking energy: -122.703 Base-Backbone interact. energy: -0.513 local terms energy: -135.593422 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -33.645 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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -392.262053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.262053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.455012 (E_RNA) where: Base-Base interactions energy: -255.317 where: short stacking energy: -109.409 Base-Backbone interact. energy: -1.408 local terms energy: -135.729232 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -34.804 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: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -376.438422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.438422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.607714 (E_RNA) where: Base-Base interactions energy: -255.754 where: short stacking energy: -110.809 Base-Backbone interact. energy: -0.188 local terms energy: -120.665526 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -29.939 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: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -344.309562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.309562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.783163 (E_RNA) where: Base-Base interactions energy: -218.773 where: short stacking energy: -87.037 Base-Backbone interact. energy: 0.075 local terms energy: -126.085138 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -20.965 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: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -348.165818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.165818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.312682 (E_RNA) where: Base-Base interactions energy: -238.050 where: short stacking energy: -100.672 Base-Backbone interact. energy: -0.227 local terms energy: -110.036040 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -20.666 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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -371.413574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.413574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.834750 (E_RNA) where: Base-Base interactions energy: -239.270 where: short stacking energy: -102.101 Base-Backbone interact. energy: -0.538 local terms energy: -132.026635 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -34.539 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: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -470.836022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.836022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.153119 (E_RNA) where: Base-Base interactions energy: -308.701 where: short stacking energy: -143.605 Base-Backbone interact. energy: -0.277 local terms energy: -162.175269 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -432.460183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.460183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.873026 (E_RNA) where: Base-Base interactions energy: -287.307 where: short stacking energy: -136.416 Base-Backbone interact. energy: 1.403 local terms energy: -146.969370 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -38.500 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: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -413.367754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.367754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.387653 (E_RNA) where: Base-Base interactions energy: -271.964 where: short stacking energy: -118.380 Base-Backbone interact. energy: -0.139 local terms energy: -141.284133 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -422.910612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.910612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.142510 (E_RNA) where: Base-Base interactions energy: -274.447 where: short stacking energy: -126.223 Base-Backbone interact. energy: -0.041 local terms energy: -148.654641 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -384.253827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.253827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.581406 (E_RNA) where: Base-Base interactions energy: -246.184 where: short stacking energy: -110.961 Base-Backbone interact. energy: -0.566 local terms energy: -137.831058 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -28.896 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: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -403.370515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.370515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.566396 (E_RNA) where: Base-Base interactions energy: -274.335 where: short stacking energy: -114.546 Base-Backbone interact. energy: -0.249 local terms energy: -128.982778 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -38.183 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: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -357.522378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.522378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.835286 (E_RNA) where: Base-Base interactions energy: -234.800 where: short stacking energy: -104.078 Base-Backbone interact. energy: -0.984 local terms energy: -122.050517 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -25.598 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: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -354.521907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.521907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.786384 (E_RNA) where: Base-Base interactions energy: -233.426 where: short stacking energy: -100.511 Base-Backbone interact. energy: -1.140 local terms energy: -120.221073 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -333.781200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.781200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.043135 (E_RNA) where: Base-Base interactions energy: -219.371 where: short stacking energy: -93.536 Base-Backbone interact. energy: -1.019 local terms energy: -113.653366 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -355.617828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.617828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.880719 (E_RNA) where: Base-Base interactions energy: -235.177 where: short stacking energy: -99.892 Base-Backbone interact. energy: -0.286 local terms energy: -120.417499 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -434.177996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.177996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.376339 (E_RNA) where: Base-Base interactions energy: -297.744 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.005 local terms energy: -136.627730 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -33.343 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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -460.123153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.123153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.551409 (E_RNA) where: Base-Base interactions energy: -309.159 where: short stacking energy: -131.211 Base-Backbone interact. energy: 0.467 local terms energy: -151.859622 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -425.635049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.635049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.763464 (E_RNA) where: Base-Base interactions energy: -291.581 where: short stacking energy: -133.481 Base-Backbone interact. energy: -0.111 local terms energy: -134.072170 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -416.086445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.086445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.543672 (E_RNA) where: Base-Base interactions energy: -283.876 where: short stacking energy: -129.561 Base-Backbone interact. energy: -0.244 local terms energy: -132.423452 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -35.907 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: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -401.885833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.885833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.069874 (E_RNA) where: Base-Base interactions energy: -270.070 where: short stacking energy: -126.065 Base-Backbone interact. energy: 0.200 local terms energy: -132.199279 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -384.324652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.324652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.574126 (E_RNA) where: Base-Base interactions energy: -251.573 where: short stacking energy: -111.992 Base-Backbone interact. energy: -0.276 local terms energy: -132.725153 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -361.601154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.601154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.737306 (E_RNA) where: Base-Base interactions energy: -246.149 where: short stacking energy: -108.123 Base-Backbone interact. energy: -2.131 local terms energy: -113.457607 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -350.523313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.523313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.771383 (E_RNA) where: Base-Base interactions energy: -237.016 where: short stacking energy: -108.050 Base-Backbone interact. energy: 1.480 local terms energy: -115.235078 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -25.366 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: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -344.790223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.790223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.376708 (E_RNA) where: Base-Base interactions energy: -230.426 where: short stacking energy: -97.222 Base-Backbone interact. energy: -0.506 local terms energy: -114.444301 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -32.980 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: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -334.519850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.519850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.628764 (E_RNA) where: Base-Base interactions energy: -226.712 where: short stacking energy: -95.089 Base-Backbone interact. energy: -0.640 local terms energy: -107.276320 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -21.592 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: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -438.581873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.581873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.710788 (E_RNA) where: Base-Base interactions energy: -305.058 where: short stacking energy: -139.376 Base-Backbone interact. energy: -0.261 local terms energy: -133.391793 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -37.504 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: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -449.375438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.375438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.396403 (E_RNA) where: Base-Base interactions energy: -300.388 where: short stacking energy: -132.080 Base-Backbone interact. energy: -0.390 local terms energy: -148.617839 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -432.755462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.755462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.157985 (E_RNA) where: Base-Base interactions energy: -295.324 where: short stacking energy: -128.643 Base-Backbone interact. energy: -1.358 local terms energy: -136.476472 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -41.297 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -400.703941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.703941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.736435 (E_RNA) where: Base-Base interactions energy: -265.013 where: short stacking energy: -116.066 Base-Backbone interact. energy: -0.497 local terms energy: -135.226231 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -32.342 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: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -383.209698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.209698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.759257 (E_RNA) where: Base-Base interactions energy: -247.411 where: short stacking energy: -111.543 Base-Backbone interact. energy: -0.804 local terms energy: -135.544131 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -35.351 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: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -404.860357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.860357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.969021 (E_RNA) where: Base-Base interactions energy: -269.587 where: short stacking energy: -124.634 Base-Backbone interact. energy: -1.160 local terms energy: -134.221662 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -348.823027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.823027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.939559 (E_RNA) where: Base-Base interactions energy: -241.103 where: short stacking energy: -103.917 Base-Backbone interact. energy: -1.096 local terms energy: -106.740719 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -21.928 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: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -354.499033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.499033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.554752 (E_RNA) where: Base-Base interactions energy: -235.482 where: short stacking energy: -100.782 Base-Backbone interact. energy: -1.088 local terms energy: -117.984182 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -343.236275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.236275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.866973 (E_RNA) where: Base-Base interactions energy: -225.046 where: short stacking energy: -93.482 Base-Backbone interact. energy: -0.135 local terms energy: -118.685965 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -23.514 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: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -316.208310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.208310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.357142 (E_RNA) where: Base-Base interactions energy: -211.841 where: short stacking energy: -80.884 Base-Backbone interact. energy: 3.879 local terms energy: -108.394924 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -13.018 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: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -466.759107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.759107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.211915 (E_RNA) where: Base-Base interactions energy: -312.590 where: short stacking energy: -133.872 Base-Backbone interact. energy: -0.707 local terms energy: -153.914969 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -442.916856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.916856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.188332 (E_RNA) where: Base-Base interactions energy: -296.700 where: short stacking energy: -133.940 Base-Backbone interact. energy: -0.183 local terms energy: -146.305237 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -423.589587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.589587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.668253 (E_RNA) where: Base-Base interactions energy: -295.734 where: short stacking energy: -120.072 Base-Backbone interact. energy: 1.941 local terms energy: -129.875823 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -394.568252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.568252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.927040 (E_RNA) where: Base-Base interactions energy: -265.655 where: short stacking energy: -111.453 Base-Backbone interact. energy: 0.224 local terms energy: -129.496507 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -31.822 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: 82 Temperature: 1.100000 Total energy: -381.918339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.918339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.017900 (E_RNA) where: Base-Base interactions energy: -250.660 where: short stacking energy: -97.839 Base-Backbone interact. energy: -0.477 local terms energy: -130.881063 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -28.243 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: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -387.474267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.474267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.609614 (E_RNA) where: Base-Base interactions energy: -254.579 where: short stacking energy: -114.553 Base-Backbone interact. energy: -0.308 local terms energy: -132.723201 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -347.998179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.998179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.105739 (E_RNA) where: Base-Base interactions energy: -223.393 where: short stacking energy: -90.918 Base-Backbone interact. energy: -0.342 local terms energy: -124.370011 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -354.047952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.047952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.363005 (E_RNA) where: Base-Base interactions energy: -234.050 where: short stacking energy: -100.155 Base-Backbone interact. energy: -0.168 local terms energy: -120.144877 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -25.499 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: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -343.514799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.514799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.740174 (E_RNA) where: Base-Base interactions energy: -237.344 where: short stacking energy: -95.465 Base-Backbone interact. energy: -0.288 local terms energy: -106.108906 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -25.915 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: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -336.671914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.671914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.721330 (E_RNA) where: Base-Base interactions energy: -236.512 where: short stacking energy: -99.506 Base-Backbone interact. energy: -0.182 local terms energy: -100.027557 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -24.099 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: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -462.860696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.860696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.962650 (E_RNA) where: Base-Base interactions energy: -310.339 where: short stacking energy: -139.229 Base-Backbone interact. energy: -0.091 local terms energy: -152.533530 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -452.800170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.800170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.019121 (E_RNA) where: Base-Base interactions energy: -306.413 where: short stacking energy: -139.209 Base-Backbone interact. energy: 0.855 local terms energy: -147.460812 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -414.406392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.406392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.528571 (E_RNA) where: Base-Base interactions energy: -283.386 where: short stacking energy: -131.890 Base-Backbone interact. energy: -0.943 local terms energy: -130.199386 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -389.897492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.897492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.613429 (E_RNA) where: Base-Base interactions energy: -259.598 where: short stacking energy: -112.188 Base-Backbone interact. energy: -0.237 local terms energy: -130.778479 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -380.179401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.179401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.223171 (E_RNA) where: Base-Base interactions energy: -253.354 where: short stacking energy: -108.234 Base-Backbone interact. energy: -0.499 local terms energy: -126.370202 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -29.686 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: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -383.842875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.842875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.339923 (E_RNA) where: Base-Base interactions energy: -265.432 where: short stacking energy: -118.440 Base-Backbone interact. energy: -0.181 local terms energy: -118.727117 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -365.701814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.701814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.859296 (E_RNA) where: Base-Base interactions energy: -242.696 where: short stacking energy: -109.723 Base-Backbone interact. energy: 1.072 local terms energy: -124.234948 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -350.174462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.174462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.316034 (E_RNA) where: Base-Base interactions energy: -231.530 where: short stacking energy: -98.817 Base-Backbone interact. energy: 0.985 local terms energy: -119.770632 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -26.168 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: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -368.452257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.452257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.731358 (E_RNA) where: Base-Base interactions energy: -247.851 where: short stacking energy: -106.854 Base-Backbone interact. energy: -0.905 local terms energy: -119.975798 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -23.554 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: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -335.041599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.041599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.392345 (E_RNA) where: Base-Base interactions energy: -226.034 where: short stacking energy: -98.833 Base-Backbone interact. energy: 2.259 local terms energy: -111.616891 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -446.351902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.351902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.556351 (E_RNA) where: Base-Base interactions energy: -300.117 where: short stacking energy: -127.812 Base-Backbone interact. energy: 1.788 local terms energy: -148.227312 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -444.203566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.203566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.215154 (E_RNA) where: Base-Base interactions energy: -299.913 where: short stacking energy: -125.213 Base-Backbone interact. energy: -0.141 local terms energy: -144.160942 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -417.910921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.910921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.247984 (E_RNA) where: Base-Base interactions energy: -277.467 where: short stacking energy: -121.662 Base-Backbone interact. energy: -0.746 local terms energy: -140.034801 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -34.261 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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -413.076703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.076703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.197787 (E_RNA) where: Base-Base interactions energy: -283.263 where: short stacking energy: -126.228 Base-Backbone interact. energy: 0.061 local terms energy: -129.995743 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -399.439482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.439482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.691919 (E_RNA) where: Base-Base interactions energy: -269.994 where: short stacking energy: -135.985 Base-Backbone interact. energy: -0.181 local terms energy: -129.516839 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -390.786137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.786137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.261786 (E_RNA) where: Base-Base interactions energy: -258.699 where: short stacking energy: -118.481 Base-Backbone interact. energy: 0.057 local terms energy: -132.619294 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -31.300 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: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -366.450801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.450801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.472938 (E_RNA) where: Base-Base interactions energy: -239.011 where: short stacking energy: -108.356 Base-Backbone interact. energy: -0.794 local terms energy: -126.667209 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -29.474 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: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -367.880643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.880643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.981883 (E_RNA) where: Base-Base interactions energy: -247.880 where: short stacking energy: -108.358 Base-Backbone interact. energy: -0.146 local terms energy: -119.955650 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -25.579 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: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -352.576095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.576095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.875896 (E_RNA) where: Base-Base interactions energy: -229.217 where: short stacking energy: -97.018 Base-Backbone interact. energy: -1.117 local terms energy: -122.542005 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -317.883796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.883796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.281024 (E_RNA) where: Base-Base interactions energy: -212.694 where: short stacking energy: -84.343 Base-Backbone interact. energy: -0.207 local terms energy: -105.380219 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -439.098333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.098333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.409925 (E_RNA) where: Base-Base interactions energy: -295.915 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.908 local terms energy: -142.587509 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -421.578615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.578615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.686283 (E_RNA) where: Base-Base interactions energy: -277.315 where: short stacking energy: -125.319 Base-Backbone interact. energy: 1.775 local terms energy: -146.146601 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -431.302797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.302797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.627302 (E_RNA) where: Base-Base interactions energy: -301.493 where: short stacking energy: -129.388 Base-Backbone interact. energy: -0.817 local terms energy: -129.317502 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -412.638689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.638689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.801550 (E_RNA) where: Base-Base interactions energy: -281.115 where: short stacking energy: -123.571 Base-Backbone interact. energy: -0.550 local terms energy: -131.137136 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -391.866261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.866261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.202026 (E_RNA) where: Base-Base interactions energy: -254.947 where: short stacking energy: -113.164 Base-Backbone interact. energy: -0.351 local terms energy: -136.904129 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -401.084802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.084802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.327317 (E_RNA) where: Base-Base interactions energy: -265.383 where: short stacking energy: -117.766 Base-Backbone interact. energy: -1.022 local terms energy: -134.922333 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -32.726 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: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -354.861808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.861808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.231445 (E_RNA) where: Base-Base interactions energy: -237.346 where: short stacking energy: -109.084 Base-Backbone interact. energy: 0.205 local terms energy: -118.090317 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -29.598 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: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -349.734213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.734213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.240282 (E_RNA) where: Base-Base interactions energy: -244.405 where: short stacking energy: -110.888 Base-Backbone interact. energy: -1.979 local terms energy: -103.856338 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -350.116009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.116009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.493955 (E_RNA) where: Base-Base interactions energy: -230.144 where: short stacking energy: -97.086 Base-Backbone interact. energy: -2.135 local terms energy: -118.214583 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -324.899486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.899486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.112958 (E_RNA) where: Base-Base interactions energy: -226.301 where: short stacking energy: -95.894 Base-Backbone interact. energy: 1.760 local terms energy: -100.572311 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -443.751763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.751763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.051871 (E_RNA) where: Base-Base interactions energy: -300.459 where: short stacking energy: -139.600 Base-Backbone interact. energy: -1.226 local terms energy: -142.366735 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -429.021771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.021771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.297475 (E_RNA) where: Base-Base interactions energy: -275.960 where: short stacking energy: -120.476 Base-Backbone interact. energy: 0.524 local terms energy: -153.861243 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -419.760271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.760271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.074663 (E_RNA) where: Base-Base interactions energy: -285.121 where: short stacking energy: -133.915 Base-Backbone interact. energy: -0.172 local terms energy: -134.782079 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -424.164203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.164203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.230807 (E_RNA) where: Base-Base interactions energy: -286.648 where: short stacking energy: -129.852 Base-Backbone interact. energy: -0.337 local terms energy: -137.245561 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -390.989819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.989819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.264234 (E_RNA) where: Base-Base interactions energy: -260.696 where: short stacking energy: -115.346 Base-Backbone interact. energy: 0.653 local terms energy: -131.220769 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -388.542894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.542894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.953722 (E_RNA) where: Base-Base interactions energy: -265.646 where: short stacking energy: -102.837 Base-Backbone interact. energy: -1.132 local terms energy: -122.176251 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -369.931388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.931388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.136384 (E_RNA) where: Base-Base interactions energy: -256.398 where: short stacking energy: -119.035 Base-Backbone interact. energy: -0.231 local terms energy: -113.507256 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -357.594001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.594001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.087322 (E_RNA) where: Base-Base interactions energy: -229.347 where: short stacking energy: -98.554 Base-Backbone interact. energy: -2.117 local terms energy: -126.623373 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -352.402592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.402592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.907272 (E_RNA) where: Base-Base interactions energy: -249.018 where: short stacking energy: -103.478 Base-Backbone interact. energy: -0.350 local terms energy: -103.539451 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -25.065 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: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -337.533792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.533792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.899689 (E_RNA) where: Base-Base interactions energy: -222.312 where: short stacking energy: -101.681 Base-Backbone interact. energy: -0.228 local terms energy: -115.359346 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -23.183 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: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -446.449884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.449884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.728079 (E_RNA) where: Base-Base interactions energy: -294.177 where: short stacking energy: -134.261 Base-Backbone interact. energy: 1.086 local terms energy: -153.637570 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -431.907485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.907485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.109919 (E_RNA) where: Base-Base interactions energy: -289.889 where: short stacking energy: -126.810 Base-Backbone interact. energy: -0.442 local terms energy: -141.779376 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -35.334 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: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -423.718050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.718050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.767056 (E_RNA) where: Base-Base interactions energy: -286.352 where: short stacking energy: -116.927 Base-Backbone interact. energy: -1.217 local terms energy: -136.198111 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -401.458576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.458576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.499598 (E_RNA) where: Base-Base interactions energy: -268.863 where: short stacking energy: -114.622 Base-Backbone interact. energy: -0.325 local terms energy: -133.312348 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -399.293838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.293838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.423191 (E_RNA) where: Base-Base interactions energy: -269.222 where: short stacking energy: -116.030 Base-Backbone interact. energy: -0.253 local terms energy: -129.947718 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -28.300 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: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -382.032669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.032669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.324526 (E_RNA) where: Base-Base interactions energy: -258.566 where: short stacking energy: -117.478 Base-Backbone interact. energy: 0.802 local terms energy: -124.560529 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -381.342763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.342763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.624004 (E_RNA) where: Base-Base interactions energy: -258.936 where: short stacking energy: -115.538 Base-Backbone interact. energy: -0.550 local terms energy: -122.137406 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -37.956 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: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -327.493860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.493860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.874879 (E_RNA) where: Base-Base interactions energy: -221.296 where: short stacking energy: -99.339 Base-Backbone interact. energy: -0.173 local terms energy: -106.405004 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -14.743 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: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -329.294205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.294205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.086893 (E_RNA) where: Base-Base interactions energy: -221.275 where: short stacking energy: -92.805 Base-Backbone interact. energy: -1.082 local terms energy: -107.730658 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -16.412 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -335.339429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.339429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.107843 (E_RNA) where: Base-Base interactions energy: -236.126 where: short stacking energy: -92.713 Base-Backbone interact. energy: 0.379 local terms energy: -100.361583 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -18.041 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: 88 Temperature: 0.900000 Total energy: -460.172009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.172009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.646852 (E_RNA) where: Base-Base interactions energy: -303.259 where: short stacking energy: -141.759 Base-Backbone interact. energy: -0.060 local terms energy: -157.328738 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -424.467832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.467832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.928249 (E_RNA) where: Base-Base interactions energy: -281.184 where: short stacking energy: -123.521 Base-Backbone interact. energy: -1.593 local terms energy: -142.150498 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -401.276747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.276747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.573526 (E_RNA) where: Base-Base interactions energy: -261.180 where: short stacking energy: -118.514 Base-Backbone interact. energy: -0.660 local terms energy: -139.733529 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -417.387854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.387854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.462066 (E_RNA) where: Base-Base interactions energy: -275.789 where: short stacking energy: -122.671 Base-Backbone interact. energy: 0.244 local terms energy: -141.917426 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -406.747150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.747150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.933316 (E_RNA) where: Base-Base interactions energy: -278.338 where: short stacking energy: -134.198 Base-Backbone interact. energy: -0.408 local terms energy: -128.186799 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -34.693 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: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -383.559111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.559111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.764253 (E_RNA) where: Base-Base interactions energy: -250.355 where: short stacking energy: -112.910 Base-Backbone interact. energy: -0.339 local terms energy: -134.070345 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -382.485315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.485315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.790642 (E_RNA) where: Base-Base interactions energy: -251.241 where: short stacking energy: -107.050 Base-Backbone interact. energy: -0.866 local terms energy: -130.683577 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -30.133 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: 88 Temperature: 1.250000 Total energy: -348.792880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.792880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.406693 (E_RNA) where: Base-Base interactions energy: -237.317 where: short stacking energy: -105.709 Base-Backbone interact. energy: -0.845 local terms energy: -111.244654 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -347.626167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.626167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.731860 (E_RNA) where: Base-Base interactions energy: -248.099 where: short stacking energy: -111.230 Base-Backbone interact. energy: 0.530 local terms energy: -100.163290 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -25.887 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: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -332.955165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.955165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.520319 (E_RNA) where: Base-Base interactions energy: -220.776 where: short stacking energy: -95.542 Base-Backbone interact. energy: -0.635 local terms energy: -112.109785 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -24.327 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: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -461.881150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.881150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.336128 (E_RNA) where: Base-Base interactions energy: -316.813 where: short stacking energy: -140.894 Base-Backbone interact. energy: -0.099 local terms energy: -145.423656 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -41.330 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: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -434.156580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.156580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.328264 (E_RNA) where: Base-Base interactions energy: -288.245 where: short stacking energy: -134.130 Base-Backbone interact. energy: -0.320 local terms energy: -145.762583 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -37.832 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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -407.426680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.426680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.482350 (E_RNA) where: Base-Base interactions energy: -269.999 where: short stacking energy: -118.191 Base-Backbone interact. energy: -1.325 local terms energy: -136.158262 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -423.677242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.677242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.775639 (E_RNA) where: Base-Base interactions energy: -278.711 where: short stacking energy: -118.375 Base-Backbone interact. energy: -0.792 local terms energy: -144.272352 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -390.708927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.708927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.849947 (E_RNA) where: Base-Base interactions energy: -259.752 where: short stacking energy: -114.832 Base-Backbone interact. energy: -0.777 local terms energy: -130.321276 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -384.653987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.653987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.042788 (E_RNA) where: Base-Base interactions energy: -258.349 where: short stacking energy: -115.093 Base-Backbone interact. energy: -0.258 local terms energy: -126.436079 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -30.444 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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -370.219098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.219098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.259979 (E_RNA) where: Base-Base interactions energy: -251.992 where: short stacking energy: -102.894 Base-Backbone interact. energy: -0.173 local terms energy: -118.095736 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -352.320784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.320784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.486141 (E_RNA) where: Base-Base interactions energy: -230.995 where: short stacking energy: -102.218 Base-Backbone interact. energy: -0.584 local terms energy: -120.907230 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -25.969 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: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -341.844423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.844423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.964212 (E_RNA) where: Base-Base interactions energy: -234.496 where: short stacking energy: -99.736 Base-Backbone interact. energy: -0.514 local terms energy: -106.954435 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -19.931 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: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -332.717954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.717954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.654280 (E_RNA) where: Base-Base interactions energy: -222.059 where: short stacking energy: -105.906 Base-Backbone interact. energy: -0.444 local terms energy: -111.150642 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -469.079372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.079372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.154652 (E_RNA) where: Base-Base interactions energy: -305.591 where: short stacking energy: -136.458 Base-Backbone interact. energy: -0.050 local terms energy: -163.513715 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -42.689 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: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -430.016500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.016500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.238097 (E_RNA) where: Base-Base interactions energy: -297.082 where: short stacking energy: -140.270 Base-Backbone interact. energy: -0.113 local terms energy: -133.043083 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -36.960 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: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -442.291698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.291698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.520332 (E_RNA) where: Base-Base interactions energy: -299.653 where: short stacking energy: -139.328 Base-Backbone interact. energy: 0.053 local terms energy: -142.920304 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -406.342504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.342504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.861174 (E_RNA) where: Base-Base interactions energy: -269.186 where: short stacking energy: -115.856 Base-Backbone interact. energy: -0.103 local terms energy: -137.572347 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -406.485137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.485137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.589830 (E_RNA) where: Base-Base interactions energy: -274.321 where: short stacking energy: -118.945 Base-Backbone interact. energy: -0.265 local terms energy: -132.004654 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -30.266 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: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -405.769427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.769427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.004581 (E_RNA) where: Base-Base interactions energy: -274.011 where: short stacking energy: -126.798 Base-Backbone interact. energy: -0.002 local terms energy: -131.991604 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -356.584201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.584201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.618311 (E_RNA) where: Base-Base interactions energy: -238.062 where: short stacking energy: -105.338 Base-Backbone interact. energy: -0.825 local terms energy: -117.730684 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -26.280 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: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -361.607806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.607806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.878177 (E_RNA) where: Base-Base interactions energy: -239.522 where: short stacking energy: -117.813 Base-Backbone interact. energy: -0.262 local terms energy: -122.094012 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -337.978589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.978589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.258424 (E_RNA) where: Base-Base interactions energy: -227.239 where: short stacking energy: -103.381 Base-Backbone interact. energy: -0.129 local terms energy: -110.890093 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -27.392 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: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -318.535873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.535873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.990357 (E_RNA) where: Base-Base interactions energy: -215.589 where: short stacking energy: -92.618 Base-Backbone interact. energy: -0.024 local terms energy: -103.376537 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -22.340 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: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -468.686448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.686448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.730554 (E_RNA) where: Base-Base interactions energy: -316.560 where: short stacking energy: -139.485 Base-Backbone interact. energy: -0.076 local terms energy: -152.094922 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -445.721532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.721532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.831975 (E_RNA) where: Base-Base interactions energy: -300.923 where: short stacking energy: -129.163 Base-Backbone interact. energy: -0.265 local terms energy: -144.644175 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -423.417519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.417519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.497328 (E_RNA) where: Base-Base interactions energy: -280.650 where: short stacking energy: -126.904 Base-Backbone interact. energy: -1.368 local terms energy: -141.479922 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -38.213 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: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -409.506772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.506772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.618266 (E_RNA) where: Base-Base interactions energy: -266.718 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.993 local terms energy: -141.906893 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -402.981415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.981415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.354501 (E_RNA) where: Base-Base interactions energy: -267.031 where: short stacking energy: -127.800 Base-Backbone interact. energy: -0.363 local terms energy: -135.960528 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -36.286 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: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -361.908138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.908138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.996733 (E_RNA) where: Base-Base interactions energy: -250.442 where: short stacking energy: -114.850 Base-Backbone interact. energy: -0.335 local terms energy: -111.220128 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -385.118035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.118035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.508048 (E_RNA) where: Base-Base interactions energy: -268.846 where: short stacking energy: -116.956 Base-Backbone interact. energy: 0.620 local terms energy: -117.281985 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -36.161 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: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -353.436935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.436935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.946606 (E_RNA) where: Base-Base interactions energy: -231.313 where: short stacking energy: -94.111 Base-Backbone interact. energy: -0.581 local terms energy: -122.052624 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -320.691531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.691531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.279232 (E_RNA) where: Base-Base interactions energy: -222.665 where: short stacking energy: -86.795 Base-Backbone interact. energy: 3.458 local terms energy: -102.072365 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -327.371623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.371623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.425370 (E_RNA) where: Base-Base interactions energy: -214.566 where: short stacking energy: -94.579 Base-Backbone interact. energy: -0.319 local terms energy: -112.540293 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -17.000 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: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -464.341195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.341195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.513683 (E_RNA) where: Base-Base interactions energy: -323.422 where: short stacking energy: -147.529 Base-Backbone interact. energy: -0.208 local terms energy: -140.883447 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -431.941465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.941465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.339384 (E_RNA) where: Base-Base interactions energy: -295.140 where: short stacking energy: -135.917 Base-Backbone interact. energy: -0.773 local terms energy: -136.425642 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -421.286399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.286399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.353154 (E_RNA) where: Base-Base interactions energy: -287.511 where: short stacking energy: -125.587 Base-Backbone interact. energy: -0.775 local terms energy: -133.066795 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -415.240982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.240982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.338064 (E_RNA) where: Base-Base interactions energy: -286.026 where: short stacking energy: -132.360 Base-Backbone interact. energy: -0.341 local terms energy: -128.970800 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -406.106005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.106005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.365023 (E_RNA) where: Base-Base interactions energy: -270.945 where: short stacking energy: -127.218 Base-Backbone interact. energy: -0.414 local terms energy: -135.005078 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -33.819 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: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -377.337094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.337094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.421365 (E_RNA) where: Base-Base interactions energy: -263.708 where: short stacking energy: -116.728 Base-Backbone interact. energy: -0.102 local terms energy: -113.611541 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -28.515 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: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -348.078726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.078726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.171827 (E_RNA) where: Base-Base interactions energy: -236.238 where: short stacking energy: -107.336 Base-Backbone interact. energy: -0.198 local terms energy: -111.736255 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -22.808 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: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -351.201433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.201433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.594275 (E_RNA) where: Base-Base interactions energy: -242.457 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.848 local terms energy: -108.289778 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -339.900622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.900622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.038692 (E_RNA) where: Base-Base interactions energy: -219.018 where: short stacking energy: -87.969 Base-Backbone interact. energy: -0.294 local terms energy: -120.726146 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -22.143 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: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -320.675634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.675634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.016982 (E_RNA) where: Base-Base interactions energy: -209.792 where: short stacking energy: -94.991 Base-Backbone interact. energy: -0.913 local terms energy: -110.312358 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -25.452 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: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -450.442159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.442159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.605522 (E_RNA) where: Base-Base interactions energy: -292.248 where: short stacking energy: -128.920 Base-Backbone interact. energy: -0.038 local terms energy: -158.319254 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -40.673 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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -429.369815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.369815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.707684 (E_RNA) where: Base-Base interactions energy: -280.471 where: short stacking energy: -125.091 Base-Backbone interact. energy: -0.552 local terms energy: -148.684517 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -40.708 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: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -419.161063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.161063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.371515 (E_RNA) where: Base-Base interactions energy: -285.103 where: short stacking energy: -135.902 Base-Backbone interact. energy: -0.693 local terms energy: -133.575181 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -416.593602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.593602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.685117 (E_RNA) where: Base-Base interactions energy: -275.608 where: short stacking energy: -108.178 Base-Backbone interact. energy: -0.392 local terms energy: -140.685200 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -408.103714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.103714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.531308 (E_RNA) where: Base-Base interactions energy: -276.172 where: short stacking energy: -116.256 Base-Backbone interact. energy: -1.166 local terms energy: -131.193838 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -388.707296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.707296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.752652 (E_RNA) where: Base-Base interactions energy: -261.626 where: short stacking energy: -111.128 Base-Backbone interact. energy: -0.428 local terms energy: -126.698244 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -32.756 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: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -378.443690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.443690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.853950 (E_RNA) where: Base-Base interactions energy: -253.320 where: short stacking energy: -119.518 Base-Backbone interact. energy: -0.438 local terms energy: -125.095979 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -358.061420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.061420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.622006 (E_RNA) where: Base-Base interactions energy: -248.810 where: short stacking energy: -106.526 Base-Backbone interact. energy: -0.413 local terms energy: -109.398610 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -30.833 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: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -338.464687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.464687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.775188 (E_RNA) where: Base-Base interactions energy: -222.287 where: short stacking energy: -95.487 Base-Backbone interact. energy: 0.674 local terms energy: -117.162947 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -334.115136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.115136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.280261 (E_RNA) where: Base-Base interactions energy: -231.692 where: short stacking energy: -100.384 Base-Backbone interact. energy: 1.100 local terms energy: -103.687803 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -459.586735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.586735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.730759 (E_RNA) where: Base-Base interactions energy: -309.471 where: short stacking energy: -138.070 Base-Backbone interact. energy: -0.182 local terms energy: -150.078025 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -38.798 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -425.042199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.042199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.172802 (E_RNA) where: Base-Base interactions energy: -281.669 where: short stacking energy: -129.309 Base-Backbone interact. energy: 0.039 local terms energy: -143.542260 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -441.149599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.149599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.149599 (E_RNA) where: Base-Base interactions energy: -303.122 where: short stacking energy: -128.583 Base-Backbone interact. energy: -0.583 local terms energy: -137.444804 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -402.176783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.176783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.433386 (E_RNA) where: Base-Base interactions energy: -272.430 where: short stacking energy: -117.628 Base-Backbone interact. energy: -0.974 local terms energy: -129.029373 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -371.007543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.007543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.132023 (E_RNA) where: Base-Base interactions energy: -253.894 where: short stacking energy: -102.015 Base-Backbone interact. energy: -1.117 local terms energy: -116.120421 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -23.516 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: 94 Temperature: 1.150000 Total energy: -387.649963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.649963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.649963 (E_RNA) where: Base-Base interactions energy: -257.627 where: short stacking energy: -108.966 Base-Backbone interact. energy: -0.542 local terms energy: -129.481167 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -35.933 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: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -388.640528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.640528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.308147 (E_RNA) where: Base-Base interactions energy: -263.024 where: short stacking energy: -120.439 Base-Backbone interact. energy: 0.376 local terms energy: -126.660262 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -353.619284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.619284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.706877 (E_RNA) where: Base-Base interactions energy: -245.654 where: short stacking energy: -97.655 Base-Backbone interact. energy: -0.315 local terms energy: -107.738531 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -361.122927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.122927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.911696 (E_RNA) where: Base-Base interactions energy: -227.717 where: short stacking energy: -99.171 Base-Backbone interact. energy: 0.510 local terms energy: -134.705008 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -28.546 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: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -345.822325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.822325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.094040 (E_RNA) where: Base-Base interactions energy: -229.437 where: short stacking energy: -104.946 Base-Backbone interact. energy: -0.779 local terms energy: -115.878399 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -451.829060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.829060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.455773 (E_RNA) where: Base-Base interactions energy: -301.247 where: short stacking energy: -121.456 Base-Backbone interact. energy: 0.906 local terms energy: -152.115339 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -418.553278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.553278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.941170 (E_RNA) where: Base-Base interactions energy: -281.690 where: short stacking energy: -128.111 Base-Backbone interact. energy: -1.026 local terms energy: -136.225358 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -31.086 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: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -444.524479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.524479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.631825 (E_RNA) where: Base-Base interactions energy: -311.150 where: short stacking energy: -129.102 Base-Backbone interact. energy: 0.540 local terms energy: -134.022026 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -37.706 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: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -404.177834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.177834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.471888 (E_RNA) where: Base-Base interactions energy: -263.153 where: short stacking energy: -118.804 Base-Backbone interact. energy: -0.106 local terms energy: -141.212322 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -375.424969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.424969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.632085 (E_RNA) where: Base-Base interactions energy: -259.091 where: short stacking energy: -107.077 Base-Backbone interact. energy: -0.502 local terms energy: -116.039018 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -383.152999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.152999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.438443 (E_RNA) where: Base-Base interactions energy: -257.500 where: short stacking energy: -108.953 Base-Backbone interact. energy: -0.046 local terms energy: -125.892729 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -37.974 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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -351.506004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.506004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.759947 (E_RNA) where: Base-Base interactions energy: -241.609 where: short stacking energy: -90.367 Base-Backbone interact. energy: -0.747 local terms energy: -109.404181 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -351.058800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.058800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.444148 (E_RNA) where: Base-Base interactions energy: -250.573 where: short stacking energy: -108.525 Base-Backbone interact. energy: -0.484 local terms energy: -100.386270 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -28.552 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: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -331.610629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.610629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.268125 (E_RNA) where: Base-Base interactions energy: -228.327 where: short stacking energy: -92.430 Base-Backbone interact. energy: -0.197 local terms energy: -103.743425 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -354.973986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.973986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.209464 (E_RNA) where: Base-Base interactions energy: -244.807 where: short stacking energy: -110.404 Base-Backbone interact. energy: -0.136 local terms energy: -110.265829 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -28.247 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: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -446.812325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.812325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.876334 (E_RNA) where: Base-Base interactions energy: -291.160 where: short stacking energy: -135.289 Base-Backbone interact. energy: -0.045 local terms energy: -155.670545 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -40.542 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: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -456.011586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.011586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.096294 (E_RNA) where: Base-Base interactions energy: -307.815 where: short stacking energy: -133.562 Base-Backbone interact. energy: 0.281 local terms energy: -148.561900 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -39.464 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: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -434.574106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.574106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.014172 (E_RNA) where: Base-Base interactions energy: -304.675 where: short stacking energy: -128.445 Base-Backbone interact. energy: -1.104 local terms energy: -129.235239 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -35.602 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: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -399.421047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.421047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.755124 (E_RNA) where: Base-Base interactions energy: -266.629 where: short stacking energy: -113.902 Base-Backbone interact. energy: -0.098 local terms energy: -133.028599 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -31.830 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: 96 Temperature: 1.100000 Total energy: -396.018009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.018009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.203266 (E_RNA) where: Base-Base interactions energy: -266.800 where: short stacking energy: -114.332 Base-Backbone interact. energy: -0.108 local terms energy: -129.294987 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -375.476258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.476258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.741733 (E_RNA) where: Base-Base interactions energy: -255.395 where: short stacking energy: -117.140 Base-Backbone interact. energy: -0.507 local terms energy: -119.839653 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -368.663719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.663719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.944501 (E_RNA) where: Base-Base interactions energy: -258.239 where: short stacking energy: -109.820 Base-Backbone interact. energy: -0.483 local terms energy: -110.222977 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -23.881 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: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -351.223323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.223323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.436980 (E_RNA) where: Base-Base interactions energy: -233.785 where: short stacking energy: -103.771 Base-Backbone interact. energy: -0.153 local terms energy: -117.498184 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -22.043 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: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -360.177761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.177761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.672240 (E_RNA) where: Base-Base interactions energy: -238.758 where: short stacking energy: -101.126 Base-Backbone interact. energy: -0.174 local terms energy: -121.739786 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -352.363075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.363075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.803881 (E_RNA) where: Base-Base interactions energy: -239.542 where: short stacking energy: -113.880 Base-Backbone interact. energy: -0.347 local terms energy: -112.914947 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -29.517 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: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -441.137657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.137657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.204966 (E_RNA) where: Base-Base interactions energy: -289.783 where: short stacking energy: -123.311 Base-Backbone interact. energy: 1.331 local terms energy: -152.753433 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -37.563 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -459.259990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.259990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.309838 (E_RNA) where: Base-Base interactions energy: -318.239 where: short stacking energy: -126.641 Base-Backbone interact. energy: -0.641 local terms energy: -140.429724 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -440.061317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.061317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.129713 (E_RNA) where: Base-Base interactions energy: -289.584 where: short stacking energy: -131.996 Base-Backbone interact. energy: -0.347 local terms energy: -150.198735 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -41.876 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: 97 Temperature: 1.050000 Total energy: -405.951854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.951854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.049175 (E_RNA) where: Base-Base interactions energy: -267.589 where: short stacking energy: -106.836 Base-Backbone interact. energy: 2.542 local terms energy: -141.001910 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -388.938071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.938071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.428571 (E_RNA) where: Base-Base interactions energy: -264.599 where: short stacking energy: -112.388 Base-Backbone interact. energy: -0.316 local terms energy: -124.513954 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -391.635917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.635917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.147458 (E_RNA) where: Base-Base interactions energy: -263.353 where: short stacking energy: -116.529 Base-Backbone interact. energy: -0.334 local terms energy: -128.460740 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -361.840912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.840912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.335102 (E_RNA) where: Base-Base interactions energy: -243.874 where: short stacking energy: -105.170 Base-Backbone interact. energy: 0.142 local terms energy: -118.603371 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -344.877981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.877981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.984763 (E_RNA) where: Base-Base interactions energy: -231.713 where: short stacking energy: -92.013 Base-Backbone interact. energy: -0.245 local terms energy: -113.026457 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -20.378 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: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -349.470113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.470113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.683876 (E_RNA) where: Base-Base interactions energy: -233.716 where: short stacking energy: -98.710 Base-Backbone interact. energy: -0.161 local terms energy: -115.807260 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -28.589 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: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -340.428528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.428528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.794905 (E_RNA) where: Base-Base interactions energy: -230.871 where: short stacking energy: -107.226 Base-Backbone interact. energy: -1.141 local terms energy: -108.782974 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -439.694123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.694123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.766698 (E_RNA) where: Base-Base interactions energy: -301.194 where: short stacking energy: -126.802 Base-Backbone interact. energy: 1.531 local terms energy: -140.103257 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -31.578 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: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -432.642146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.642146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.050594 (E_RNA) where: Base-Base interactions energy: -290.832 where: short stacking energy: -131.413 Base-Backbone interact. energy: -0.034 local terms energy: -142.184940 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -39.817 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: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -406.638978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.638978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.756395 (E_RNA) where: Base-Base interactions energy: -266.886 where: short stacking energy: -116.632 Base-Backbone interact. energy: -0.421 local terms energy: -139.449275 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -445.061902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.061902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.306563 (E_RNA) where: Base-Base interactions energy: -303.971 where: short stacking energy: -135.702 Base-Backbone interact. energy: -0.961 local terms energy: -140.373962 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -38.380 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: 98 Temperature: 1.100000 Total energy: -394.201218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.201218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.545446 (E_RNA) where: Base-Base interactions energy: -269.410 where: short stacking energy: -122.288 Base-Backbone interact. energy: -0.189 local terms energy: -124.945897 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -383.411319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.411319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.035317 (E_RNA) where: Base-Base interactions energy: -262.978 where: short stacking energy: -110.590 Base-Backbone interact. energy: -0.870 local terms energy: -120.186870 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -360.659556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.659556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.080289 (E_RNA) where: Base-Base interactions energy: -244.388 where: short stacking energy: -104.608 Base-Backbone interact. energy: -0.410 local terms energy: -116.282643 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -29.212 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -355.454607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.454607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.763605 (E_RNA) where: Base-Base interactions energy: -236.964 where: short stacking energy: -99.744 Base-Backbone interact. energy: -0.413 local terms energy: -118.386563 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -341.233886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.233886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.708400 (E_RNA) where: Base-Base interactions energy: -228.831 where: short stacking energy: -99.823 Base-Backbone interact. energy: -0.441 local terms energy: -112.436599 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -23.481 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: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -328.149691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.149691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.055243 (E_RNA) where: Base-Base interactions energy: -212.381 where: short stacking energy: -83.698 Base-Backbone interact. energy: -0.125 local terms energy: -116.549204 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -454.084422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.084422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.234743 (E_RNA) where: Base-Base interactions energy: -312.080 where: short stacking energy: -131.202 Base-Backbone interact. energy: -0.767 local terms energy: -141.387507 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -36.338 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: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -441.929478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.929478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.175597 (E_RNA) where: Base-Base interactions energy: -297.759 where: short stacking energy: -132.893 Base-Backbone interact. energy: -0.473 local terms energy: -143.943642 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -41.534 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: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -413.264540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.264540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.517691 (E_RNA) where: Base-Base interactions energy: -279.215 where: short stacking energy: -119.863 Base-Backbone interact. energy: -0.143 local terms energy: -134.160227 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -32.981 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: 99 Temperature: 1.050000 Total energy: -440.004782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.004782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.555675 (E_RNA) where: Base-Base interactions energy: -293.162 where: short stacking energy: -136.056 Base-Backbone interact. energy: -0.275 local terms energy: -147.118855 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -394.356648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.356648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.631618 (E_RNA) where: Base-Base interactions energy: -264.294 where: short stacking energy: -108.464 Base-Backbone interact. energy: -0.111 local terms energy: -130.226433 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -365.209233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.209233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.217595 (E_RNA) where: Base-Base interactions energy: -250.006 where: short stacking energy: -107.764 Base-Backbone interact. energy: -0.073 local terms energy: -115.137910 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -354.976362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.976362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.090809 (E_RNA) where: Base-Base interactions energy: -255.602 where: short stacking energy: -104.877 Base-Backbone interact. energy: 1.281 local terms energy: -100.769827 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -21.143 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -356.660345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.660345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.848601 (E_RNA) where: Base-Base interactions energy: -236.097 where: short stacking energy: -105.190 Base-Backbone interact. energy: -0.367 local terms energy: -120.384160 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -319.405536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.405536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.670847 (E_RNA) where: Base-Base interactions energy: -216.086 where: short stacking energy: -89.421 Base-Backbone interact. energy: -0.179 local terms energy: -103.405995 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -335.512715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.512715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.249113 (E_RNA) where: Base-Base interactions energy: -222.360 where: short stacking energy: -93.279 Base-Backbone interact. energy: -0.518 local terms energy: -113.370872 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -457.450962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.450962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.720769 (E_RNA) where: Base-Base interactions energy: -305.478 where: short stacking energy: -136.313 Base-Backbone interact. energy: -0.838 local terms energy: -151.404650 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -440.723149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.723149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.208799 (E_RNA) where: Base-Base interactions energy: -296.452 where: short stacking energy: -137.834 Base-Backbone interact. energy: -0.691 local terms energy: -144.065643 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -436.293355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.293355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.428251 (E_RNA) where: Base-Base interactions energy: -291.195 where: short stacking energy: -138.484 Base-Backbone interact. energy: -0.331 local terms energy: -144.902848 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -43.088 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: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -400.383249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.383249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.525074 (E_RNA) where: Base-Base interactions energy: -259.189 where: short stacking energy: -117.676 Base-Backbone interact. energy: 0.432 local terms energy: -141.767601 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -408.609865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.609865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.883561 (E_RNA) where: Base-Base interactions energy: -281.761 where: short stacking energy: -130.421 Base-Backbone interact. energy: -0.992 local terms energy: -126.131052 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -379.416010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.416010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.572166 (E_RNA) where: Base-Base interactions energy: -247.725 where: short stacking energy: -105.746 Base-Backbone interact. energy: -0.608 local terms energy: -131.238494 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -30.641 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: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -374.106775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.106775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.289603 (E_RNA) where: Base-Base interactions energy: -251.148 where: short stacking energy: -107.202 Base-Backbone interact. energy: -0.179 local terms energy: -122.962929 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -339.229773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.229773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.345734 (E_RNA) where: Base-Base interactions energy: -230.398 where: short stacking energy: -90.941 Base-Backbone interact. energy: -0.183 local terms energy: -108.764768 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -19.566 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: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -358.097090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.097090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.616832 (E_RNA) where: Base-Base interactions energy: -233.877 where: short stacking energy: -102.475 Base-Backbone interact. energy: 0.577 local terms energy: -125.316703 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -21.860 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: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -325.200893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.200893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.228681 (E_RNA) where: Base-Base interactions energy: -222.532 where: short stacking energy: -85.052 Base-Backbone interact. energy: -1.018 local terms energy: -101.678812 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -15.487 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: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -472.107305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.107305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.374314 (E_RNA) where: Base-Base interactions energy: -321.583 where: short stacking energy: -135.896 Base-Backbone interact. energy: -0.444 local terms energy: -150.347598 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -419.913319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.913319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.477117 (E_RNA) where: Base-Base interactions energy: -278.989 where: short stacking energy: -133.219 Base-Backbone interact. energy: -0.410 local terms energy: -141.078106 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -431.518979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.518979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.950037 (E_RNA) where: Base-Base interactions energy: -295.014 where: short stacking energy: -141.367 Base-Backbone interact. energy: -0.122 local terms energy: -136.814375 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -410.496771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.496771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.611202 (E_RNA) where: Base-Base interactions energy: -278.849 where: short stacking energy: -123.817 Base-Backbone interact. energy: -0.485 local terms energy: -131.278013 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -406.154324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.154324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.367868 (E_RNA) where: Base-Base interactions energy: -275.854 where: short stacking energy: -126.897 Base-Backbone interact. energy: -0.208 local terms energy: -130.305846 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -381.221611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.221611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.605170 (E_RNA) where: Base-Base interactions energy: -248.521 where: short stacking energy: -110.838 Base-Backbone interact. energy: -0.305 local terms energy: -132.779182 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -391.655622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.655622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.964520 (E_RNA) where: Base-Base interactions energy: -264.755 where: short stacking energy: -120.414 Base-Backbone interact. energy: -0.382 local terms energy: -126.828235 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -355.941714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.941714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.535059 (E_RNA) where: Base-Base interactions energy: -240.108 where: short stacking energy: -101.627 Base-Backbone interact. energy: -0.104 local terms energy: -116.323272 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -339.144642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.144642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.276486 (E_RNA) where: Base-Base interactions energy: -231.253 where: short stacking energy: -97.005 Base-Backbone interact. energy: -0.434 local terms energy: -107.590018 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -316.953201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.953201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.088770 (E_RNA) where: Base-Base interactions energy: -223.247 where: short stacking energy: -91.372 Base-Backbone interact. energy: 0.453 local terms energy: -94.294182 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -460.512051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.512051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.619727 (E_RNA) where: Base-Base interactions energy: -312.615 where: short stacking energy: -139.843 Base-Backbone interact. energy: -1.697 local terms energy: -146.308436 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -36.530 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -443.653147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.653147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.949753 (E_RNA) where: Base-Base interactions energy: -299.736 where: short stacking energy: -137.420 Base-Backbone interact. energy: -0.582 local terms energy: -143.631741 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -39.370 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -443.769542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.769542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.852526 (E_RNA) where: Base-Base interactions energy: -305.832 where: short stacking energy: -131.485 Base-Backbone interact. energy: -0.629 local terms energy: -137.391839 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -39.258 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: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -415.552870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.552870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.680874 (E_RNA) where: Base-Base interactions energy: -283.189 where: short stacking energy: -127.310 Base-Backbone interact. energy: -0.081 local terms energy: -132.410884 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -397.878648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.878648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.346807 (E_RNA) where: Base-Base interactions energy: -270.558 where: short stacking energy: -128.284 Base-Backbone interact. energy: -0.059 local terms energy: -127.729394 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -370.057569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.057569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.410045 (E_RNA) where: Base-Base interactions energy: -249.098 where: short stacking energy: -105.011 Base-Backbone interact. energy: -0.480 local terms energy: -120.832024 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -28.878 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: 102 Temperature: 1.200000 Total energy: -365.033135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.033135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.247863 (E_RNA) where: Base-Base interactions energy: -248.789 where: short stacking energy: -101.146 Base-Backbone interact. energy: 1.114 local terms energy: -117.572056 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -357.627736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.627736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.787903 (E_RNA) where: Base-Base interactions energy: -251.568 where: short stacking energy: -100.163 Base-Backbone interact. energy: -0.516 local terms energy: -105.704414 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -347.316524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.316524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.836401 (E_RNA) where: Base-Base interactions energy: -228.665 where: short stacking energy: -100.915 Base-Backbone interact. energy: 0.436 local terms energy: -119.607233 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -26.478 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: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -329.326495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.326495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.465270 (E_RNA) where: Base-Base interactions energy: -224.568 where: short stacking energy: -89.851 Base-Backbone interact. energy: -0.165 local terms energy: -104.732885 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -23.252 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: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -465.745418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.745418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.131863 (E_RNA) where: Base-Base interactions energy: -322.565 where: short stacking energy: -136.923 Base-Backbone interact. energy: -1.811 local terms energy: -141.755899 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -34.747 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: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -440.695645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.695645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.832410 (E_RNA) where: Base-Base interactions energy: -298.553 where: short stacking energy: -140.142 Base-Backbone interact. energy: -0.063 local terms energy: -142.216614 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -418.849430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.849430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.530654 (E_RNA) where: Base-Base interactions energy: -291.475 where: short stacking energy: -121.473 Base-Backbone interact. energy: -0.186 local terms energy: -127.869411 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -31.321 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: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -406.885707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.885707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.100397 (E_RNA) where: Base-Base interactions energy: -269.127 where: short stacking energy: -124.964 Base-Backbone interact. energy: -0.025 local terms energy: -137.948841 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -32.709 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: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -406.466921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.466921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.990581 (E_RNA) where: Base-Base interactions energy: -275.661 where: short stacking energy: -116.674 Base-Backbone interact. energy: -0.087 local terms energy: -131.242461 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -383.202292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.202292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.488478 (E_RNA) where: Base-Base interactions energy: -268.494 where: short stacking energy: -118.694 Base-Backbone interact. energy: -1.581 local terms energy: -113.413187 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -384.414287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.414287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.606253 (E_RNA) where: Base-Base interactions energy: -267.985 where: short stacking energy: -108.113 Base-Backbone interact. energy: -0.899 local terms energy: -115.722252 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -30.355 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: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -354.690469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.690469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.812991 (E_RNA) where: Base-Base interactions energy: -242.588 where: short stacking energy: -110.979 Base-Backbone interact. energy: -0.661 local terms energy: -111.563987 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -329.809579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.809579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.321304 (E_RNA) where: Base-Base interactions energy: -227.683 where: short stacking energy: -104.956 Base-Backbone interact. energy: -0.337 local terms energy: -102.301424 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -356.898283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.898283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.140560 (E_RNA) where: Base-Base interactions energy: -228.217 where: short stacking energy: -114.578 Base-Backbone interact. energy: -0.338 local terms energy: -128.586159 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -33.063 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: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -451.779668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.779668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.886231 (E_RNA) where: Base-Base interactions energy: -315.380 where: short stacking energy: -120.407 Base-Backbone interact. energy: -0.655 local terms energy: -135.851307 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -35.723 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: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -435.430146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.430146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.756006 (E_RNA) where: Base-Base interactions energy: -290.985 where: short stacking energy: -137.623 Base-Backbone interact. energy: -0.116 local terms energy: -144.655524 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -40.262 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: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -418.581511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.581511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.729219 (E_RNA) where: Base-Base interactions energy: -282.989 where: short stacking energy: -125.396 Base-Backbone interact. energy: -0.260 local terms energy: -135.479566 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -421.254243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.254243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.475696 (E_RNA) where: Base-Base interactions energy: -286.404 where: short stacking energy: -117.754 Base-Backbone interact. energy: -0.052 local terms energy: -135.019342 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -32.425 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: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -384.714704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.714704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.037275 (E_RNA) where: Base-Base interactions energy: -253.617 where: short stacking energy: -113.452 Base-Backbone interact. energy: -0.613 local terms energy: -130.807414 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -29.371 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: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -377.868303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.868303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.203249 (E_RNA) where: Base-Base interactions energy: -262.250 where: short stacking energy: -112.677 Base-Backbone interact. energy: 2.141 local terms energy: -118.094262 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -34.615 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: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -375.905647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.905647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.968996 (E_RNA) where: Base-Base interactions energy: -260.135 where: short stacking energy: -112.878 Base-Backbone interact. energy: 0.701 local terms energy: -116.534971 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -364.000512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.000512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.374609 (E_RNA) where: Base-Base interactions energy: -244.346 where: short stacking energy: -107.473 Base-Backbone interact. energy: 2.114 local terms energy: -122.142563 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -30.544 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: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -352.954548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.954548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.355650 (E_RNA) where: Base-Base interactions energy: -241.716 where: short stacking energy: -103.159 Base-Backbone interact. energy: 0.201 local terms energy: -111.839948 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -30.276 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: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -322.549833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.549833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.831816 (E_RNA) where: Base-Base interactions energy: -226.387 where: short stacking energy: -99.108 Base-Backbone interact. energy: -1.076 local terms energy: -95.369331 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -457.448822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.448822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.591090 (E_RNA) where: Base-Base interactions energy: -321.296 where: short stacking energy: -130.012 Base-Backbone interact. energy: -0.973 local terms energy: -135.322288 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -430.832957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.832957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.945416 (E_RNA) where: Base-Base interactions energy: -291.175 where: short stacking energy: -126.105 Base-Backbone interact. energy: -0.400 local terms energy: -139.370130 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -418.927367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.927367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.989807 (E_RNA) where: Base-Base interactions energy: -284.131 where: short stacking energy: -117.858 Base-Backbone interact. energy: -0.113 local terms energy: -134.745376 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -413.582369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.582369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.732919 (E_RNA) where: Base-Base interactions energy: -272.383 where: short stacking energy: -114.670 Base-Backbone interact. energy: 0.008 local terms energy: -141.357273 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -37.037 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: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -391.447003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.447003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.447003 (E_RNA) where: Base-Base interactions energy: -258.353 where: short stacking energy: -117.156 Base-Backbone interact. energy: -0.982 local terms energy: -132.112405 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -378.777090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.777090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.134226 (E_RNA) where: Base-Base interactions energy: -251.250 where: short stacking energy: -111.034 Base-Backbone interact. energy: -0.579 local terms energy: -127.305399 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -30.474 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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -351.325531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.325531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.509203 (E_RNA) where: Base-Base interactions energy: -228.964 where: short stacking energy: -98.499 Base-Backbone interact. energy: -0.599 local terms energy: -121.945965 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -365.686277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.686277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.027084 (E_RNA) where: Base-Base interactions energy: -247.551 where: short stacking energy: -90.300 Base-Backbone interact. energy: 0.113 local terms energy: -118.589179 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -18.720 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: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -349.018829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.018829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.115887 (E_RNA) where: Base-Base interactions energy: -226.803 where: short stacking energy: -89.696 Base-Backbone interact. energy: -0.801 local terms energy: -121.512246 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -24.501 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: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -336.596521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.596521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.777226 (E_RNA) where: Base-Base interactions energy: -228.673 where: short stacking energy: -99.836 Base-Backbone interact. energy: -0.114 local terms energy: -107.990184 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -24.273 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: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -472.443956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.443956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.759975 (E_RNA) where: Base-Base interactions energy: -324.905 where: short stacking energy: -135.400 Base-Backbone interact. energy: -0.754 local terms energy: -147.101164 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -453.303633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.303633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.310865 (E_RNA) where: Base-Base interactions energy: -309.281 where: short stacking energy: -138.918 Base-Backbone interact. energy: -0.590 local terms energy: -143.440667 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -44.586 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: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -431.498283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.498283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.790039 (E_RNA) where: Base-Base interactions energy: -287.974 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.614 local terms energy: -143.202196 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -418.036683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.036683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.263980 (E_RNA) where: Base-Base interactions energy: -273.688 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.487 local terms energy: -144.089089 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -385.968801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.968801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.975315 (E_RNA) where: Base-Base interactions energy: -263.868 where: short stacking energy: -113.272 Base-Backbone interact. energy: -0.793 local terms energy: -121.314106 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -33.648 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: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -377.616017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.616017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.843324 (E_RNA) where: Base-Base interactions energy: -253.196 where: short stacking energy: -106.024 Base-Backbone interact. energy: 1.073 local terms energy: -125.719787 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -28.227 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: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -351.430298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.430298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.558973 (E_RNA) where: Base-Base interactions energy: -240.388 where: short stacking energy: -98.215 Base-Backbone interact. energy: -0.367 local terms energy: -110.803655 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -17.736 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: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -331.760319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.760319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.938070 (E_RNA) where: Base-Base interactions energy: -223.017 where: short stacking energy: -89.336 Base-Backbone interact. energy: -0.782 local terms energy: -108.138783 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -346.111435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.111435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.378946 (E_RNA) where: Base-Base interactions energy: -234.359 where: short stacking energy: -101.053 Base-Backbone interact. energy: -0.710 local terms energy: -111.310177 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -25.642 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: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -335.371574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.371574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.729546 (E_RNA) where: Base-Base interactions energy: -218.923 where: short stacking energy: -99.582 Base-Backbone interact. energy: -0.345 local terms energy: -116.461946 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -23.896 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: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -464.371452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.371452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.412652 (E_RNA) where: Base-Base interactions energy: -327.498 where: short stacking energy: -134.072 Base-Backbone interact. energy: -0.577 local terms energy: -136.337191 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -427.517467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.517467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.810132 (E_RNA) where: Base-Base interactions energy: -285.973 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.599 local terms energy: -141.238138 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -452.941198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.941198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.062334 (E_RNA) where: Base-Base interactions energy: -307.818 where: short stacking energy: -133.678 Base-Backbone interact. energy: 1.342 local terms energy: -146.586616 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -417.506995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.506995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.764179 (E_RNA) where: Base-Base interactions energy: -281.793 where: short stacking energy: -129.451 Base-Backbone interact. energy: 0.758 local terms energy: -136.729137 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -411.842401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.842401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.183102 (E_RNA) where: Base-Base interactions energy: -273.902 where: short stacking energy: -124.523 Base-Backbone interact. energy: -0.186 local terms energy: -138.095114 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -39.652 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -379.957246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.957246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.346938 (E_RNA) where: Base-Base interactions energy: -260.579 where: short stacking energy: -111.735 Base-Backbone interact. energy: -0.113 local terms energy: -119.654551 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -378.985966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.985966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.399080 (E_RNA) where: Base-Base interactions energy: -258.985 where: short stacking energy: -124.586 Base-Backbone interact. energy: -1.258 local terms energy: -119.155959 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -364.162491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.162491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.172398 (E_RNA) where: Base-Base interactions energy: -247.563 where: short stacking energy: -97.250 Base-Backbone interact. energy: -0.652 local terms energy: -115.957522 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -348.639652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.639652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.979866 (E_RNA) where: Base-Base interactions energy: -227.863 where: short stacking energy: -95.409 Base-Backbone interact. energy: -0.186 local terms energy: -120.929911 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -342.069403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.069403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.200780 (E_RNA) where: Base-Base interactions energy: -232.902 where: short stacking energy: -100.946 Base-Backbone interact. energy: -1.210 local terms energy: -108.089319 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -460.358514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.358514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.358514 (E_RNA) where: Base-Base interactions energy: -312.658 where: short stacking energy: -125.880 Base-Backbone interact. energy: -0.270 local terms energy: -147.430363 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -427.599827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.599827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.721304 (E_RNA) where: Base-Base interactions energy: -278.012 where: short stacking energy: -132.962 Base-Backbone interact. energy: -0.130 local terms energy: -149.578939 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -448.691212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.691212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.258811 (E_RNA) where: Base-Base interactions energy: -296.750 where: short stacking energy: -139.705 Base-Backbone interact. energy: -0.153 local terms energy: -152.356658 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -44.348 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: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -420.015320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.015320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.356502 (E_RNA) where: Base-Base interactions energy: -282.162 where: short stacking energy: -120.601 Base-Backbone interact. energy: 0.024 local terms energy: -138.218354 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -402.990835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.990835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.490250 (E_RNA) where: Base-Base interactions energy: -273.113 where: short stacking energy: -121.554 Base-Backbone interact. energy: -0.718 local terms energy: -129.659171 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -416.606114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.606114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.754571 (E_RNA) where: Base-Base interactions energy: -285.770 where: short stacking energy: -128.900 Base-Backbone interact. energy: -0.220 local terms energy: -130.764662 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -380.666504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.666504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.057614 (E_RNA) where: Base-Base interactions energy: -262.567 where: short stacking energy: -124.734 Base-Backbone interact. energy: -1.258 local terms energy: -117.232283 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -34.902 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: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -373.690277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.690277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.741473 (E_RNA) where: Base-Base interactions energy: -252.519 where: short stacking energy: -109.220 Base-Backbone interact. energy: -0.398 local terms energy: -120.824863 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -33.241 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: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -345.433299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.433299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.135851 (E_RNA) where: Base-Base interactions energy: -239.835 where: short stacking energy: -108.544 Base-Backbone interact. energy: -0.040 local terms energy: -106.261005 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -26.540 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: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -331.903798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.903798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.502674 (E_RNA) where: Base-Base interactions energy: -221.088 where: short stacking energy: -89.180 Base-Backbone interact. energy: -0.389 local terms energy: -111.025519 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -18.039 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: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -450.718414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.718414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.780055 (E_RNA) where: Base-Base interactions energy: -313.470 where: short stacking energy: -135.021 Base-Backbone interact. energy: -1.187 local terms energy: -136.122733 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -33.844 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: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -444.775125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.775125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.843184 (E_RNA) where: Base-Base interactions energy: -299.905 where: short stacking energy: -132.330 Base-Backbone interact. energy: -0.408 local terms energy: -144.530074 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -426.726947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.726947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.220923 (E_RNA) where: Base-Base interactions energy: -285.018 where: short stacking energy: -128.292 Base-Backbone interact. energy: -0.222 local terms energy: -141.981246 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -421.416578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.416578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.837531 (E_RNA) where: Base-Base interactions energy: -291.993 where: short stacking energy: -128.861 Base-Backbone interact. energy: -0.392 local terms energy: -129.452508 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -396.561675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.561675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.988556 (E_RNA) where: Base-Base interactions energy: -266.414 where: short stacking energy: -118.372 Base-Backbone interact. energy: -1.298 local terms energy: -129.276638 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -406.174070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.174070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.305024 (E_RNA) where: Base-Base interactions energy: -280.918 where: short stacking energy: -119.829 Base-Backbone interact. energy: 0.576 local terms energy: -125.962204 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -397.689057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.689057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.761445 (E_RNA) where: Base-Base interactions energy: -269.236 where: short stacking energy: -117.180 Base-Backbone interact. energy: -1.260 local terms energy: -127.265208 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -34.996 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: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -347.648966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.648966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.107671 (E_RNA) where: Base-Base interactions energy: -239.359 where: short stacking energy: -102.360 Base-Backbone interact. energy: -0.084 local terms energy: -108.664827 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -335.747751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.747751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.942366 (E_RNA) where: Base-Base interactions energy: -233.567 where: short stacking energy: -100.330 Base-Backbone interact. energy: 0.366 local terms energy: -102.741832 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -27.346 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: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -334.516357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.516357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.606825 (E_RNA) where: Base-Base interactions energy: -227.515 where: short stacking energy: -101.355 Base-Backbone interact. energy: 1.323 local terms energy: -108.415101 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -476.576408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.576408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.828548 (E_RNA) where: Base-Base interactions energy: -322.211 where: short stacking energy: -141.077 Base-Backbone interact. energy: -0.772 local terms energy: -153.845013 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -44.002 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: 110 Temperature: 0.950000 Total energy: -461.785890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.785890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.825793 (E_RNA) where: Base-Base interactions energy: -312.022 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.623 local terms energy: -149.181003 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -427.170578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.170578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.231526 (E_RNA) where: Base-Base interactions energy: -284.582 where: short stacking energy: -127.025 Base-Backbone interact. energy: -0.388 local terms energy: -142.261403 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -38.167 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: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -411.358930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.358930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.522859 (E_RNA) where: Base-Base interactions energy: -278.789 where: short stacking energy: -121.909 Base-Backbone interact. energy: -0.378 local terms energy: -132.355638 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -412.753661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.753661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.831675 (E_RNA) where: Base-Base interactions energy: -277.090 where: short stacking energy: -129.733 Base-Backbone interact. energy: 1.517 local terms energy: -137.258370 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -37.351 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: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -373.889067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.889067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.852053 (E_RNA) where: Base-Base interactions energy: -242.026 where: short stacking energy: -113.203 Base-Backbone interact. energy: -0.153 local terms energy: -132.672475 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -29.945 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: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -365.785312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.785312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.356130 (E_RNA) where: Base-Base interactions energy: -246.529 where: short stacking energy: -106.357 Base-Backbone interact. energy: -0.469 local terms energy: -119.358472 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -27.699 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: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -379.867145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.867145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.989492 (E_RNA) where: Base-Base interactions energy: -254.958 where: short stacking energy: -114.990 Base-Backbone interact. energy: -0.338 local terms energy: -124.693917 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -353.661705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.661705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.763168 (E_RNA) where: Base-Base interactions energy: -230.200 where: short stacking energy: -110.456 Base-Backbone interact. energy: -0.361 local terms energy: -123.202157 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -328.263742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.263742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.312535 (E_RNA) where: Base-Base interactions energy: -223.704 where: short stacking energy: -87.239 Base-Backbone interact. energy: -2.678 local terms energy: -101.930156 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -20.666 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: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -476.789598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.789598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.901717 (E_RNA) where: Base-Base interactions energy: -326.017 where: short stacking energy: -148.026 Base-Backbone interact. energy: -0.840 local terms energy: -150.044440 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -43.717 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: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -448.100568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.100568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.281002 (E_RNA) where: Base-Base interactions energy: -308.031 where: short stacking energy: -125.669 Base-Backbone interact. energy: -0.876 local terms energy: -139.373614 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -425.147238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.147238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.187816 (E_RNA) where: Base-Base interactions energy: -278.668 where: short stacking energy: -129.119 Base-Backbone interact. energy: -0.162 local terms energy: -146.357569 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -414.496276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.496276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.513363 (E_RNA) where: Base-Base interactions energy: -282.549 where: short stacking energy: -126.609 Base-Backbone interact. energy: -0.241 local terms energy: -131.723418 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -38.018 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: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -398.038993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.038993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.394551 (E_RNA) where: Base-Base interactions energy: -259.665 where: short stacking energy: -106.563 Base-Backbone interact. energy: 0.361 local terms energy: -139.090264 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -374.129602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.129602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.284822 (E_RNA) where: Base-Base interactions energy: -249.901 where: short stacking energy: -110.925 Base-Backbone interact. energy: 1.772 local terms energy: -126.155635 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -360.661521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.661521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.126641 (E_RNA) where: Base-Base interactions energy: -237.108 where: short stacking energy: -103.639 Base-Backbone interact. energy: -0.194 local terms energy: -123.824376 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -355.363356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.363356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.709421 (E_RNA) where: Base-Base interactions energy: -245.416 where: short stacking energy: -96.928 Base-Backbone interact. energy: 4.886 local terms energy: -115.179692 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -23.573 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: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -345.717506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.717506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.883142 (E_RNA) where: Base-Base interactions energy: -235.866 where: short stacking energy: -95.414 Base-Backbone interact. energy: -0.241 local terms energy: -109.776916 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -29.021 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: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -350.259843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.259843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.588499 (E_RNA) where: Base-Base interactions energy: -238.123 where: short stacking energy: -102.083 Base-Backbone interact. energy: -0.131 local terms energy: -112.334048 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -27.053 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: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -482.924979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.924979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.178260 (E_RNA) where: Base-Base interactions energy: -325.826 where: short stacking energy: -145.709 Base-Backbone interact. energy: -0.343 local terms energy: -157.009502 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -42.515 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: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -437.101915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.101915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.150908 (E_RNA) where: Base-Base interactions energy: -310.741 where: short stacking energy: -130.715 Base-Backbone interact. energy: -0.918 local terms energy: -125.491742 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -407.603201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.603201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.651412 (E_RNA) where: Base-Base interactions energy: -280.139 where: short stacking energy: -128.646 Base-Backbone interact. energy: -1.013 local terms energy: -126.499272 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -27.463 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -388.395852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.395852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.485902 (E_RNA) where: Base-Base interactions energy: -260.011 where: short stacking energy: -111.130 Base-Backbone interact. energy: -0.695 local terms energy: -127.780362 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -405.520187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.520187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.602628 (E_RNA) where: Base-Base interactions energy: -275.677 where: short stacking energy: -117.691 Base-Backbone interact. energy: -0.207 local terms energy: -129.718424 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -37.835 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: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -378.063197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.063197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.365718 (E_RNA) where: Base-Base interactions energy: -254.518 where: short stacking energy: -104.964 Base-Backbone interact. energy: -0.115 local terms energy: -123.732446 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -24.294 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: 112 Temperature: 1.200000 Total energy: -376.864971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.864971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.212313 (E_RNA) where: Base-Base interactions energy: -251.516 where: short stacking energy: -109.765 Base-Backbone interact. energy: -0.370 local terms energy: -125.326458 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -355.844738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.844738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.165915 (E_RNA) where: Base-Base interactions energy: -253.891 where: short stacking energy: -107.159 Base-Backbone interact. energy: -0.500 local terms energy: -101.775108 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -354.761514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.761514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.984445 (E_RNA) where: Base-Base interactions energy: -242.203 where: short stacking energy: -102.263 Base-Backbone interact. energy: -0.864 local terms energy: -111.917077 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -328.736541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.736541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.419501 (E_RNA) where: Base-Base interactions energy: -220.555 where: short stacking energy: -100.626 Base-Backbone interact. energy: 4.447 local terms energy: -113.311770 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -469.408569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.408569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.686986 (E_RNA) where: Base-Base interactions energy: -316.011 where: short stacking energy: -145.371 Base-Backbone interact. energy: -0.722 local terms energy: -152.953873 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -455.046128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.046128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.179364 (E_RNA) where: Base-Base interactions energy: -311.606 where: short stacking energy: -127.089 Base-Backbone interact. energy: -0.223 local terms energy: -143.349929 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -393.766415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.766415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.057149 (E_RNA) where: Base-Base interactions energy: -257.060 where: short stacking energy: -115.887 Base-Backbone interact. energy: -0.160 local terms energy: -136.837671 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -390.965127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.965127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.150197 (E_RNA) where: Base-Base interactions energy: -262.835 where: short stacking energy: -108.481 Base-Backbone interact. energy: 0.118 local terms energy: -128.432966 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -395.260525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.260525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.101322 (E_RNA) where: Base-Base interactions energy: -265.704 where: short stacking energy: -119.265 Base-Backbone interact. energy: -0.142 local terms energy: -130.256103 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -383.766293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.766293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.176836 (E_RNA) where: Base-Base interactions energy: -261.250 where: short stacking energy: -118.972 Base-Backbone interact. energy: -0.215 local terms energy: -122.710931 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -361.783711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.783711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.865803 (E_RNA) where: Base-Base interactions energy: -246.755 where: short stacking energy: -99.938 Base-Backbone interact. energy: -0.157 local terms energy: -114.953478 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -345.254724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.254724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.510152 (E_RNA) where: Base-Base interactions energy: -240.432 where: short stacking energy: -84.342 Base-Backbone interact. energy: -0.997 local terms energy: -104.081727 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -16.335 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: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -339.248424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.248424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.619067 (E_RNA) where: Base-Base interactions energy: -225.295 where: short stacking energy: -95.533 Base-Backbone interact. energy: -0.946 local terms energy: -113.378123 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -25.321 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: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -327.682888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.682888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.282896 (E_RNA) where: Base-Base interactions energy: -219.817 where: short stacking energy: -96.825 Base-Backbone interact. energy: -0.827 local terms energy: -107.639470 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -14.125 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -465.644227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.644227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.693074 (E_RNA) where: Base-Base interactions energy: -316.608 where: short stacking energy: -138.232 Base-Backbone interact. energy: -1.194 local terms energy: -147.891443 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -467.057688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.057688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.103779 (E_RNA) where: Base-Base interactions energy: -313.339 where: short stacking energy: -147.086 Base-Backbone interact. energy: -1.051 local terms energy: -152.713231 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -45.394 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: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -406.152052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.152052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.287406 (E_RNA) where: Base-Base interactions energy: -262.932 where: short stacking energy: -118.936 Base-Backbone interact. energy: -0.819 local terms energy: -142.536876 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -33.701 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: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -397.197363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.197363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.445659 (E_RNA) where: Base-Base interactions energy: -264.012 where: short stacking energy: -115.858 Base-Backbone interact. energy: -0.122 local terms energy: -133.311887 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -29.831 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: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -391.235137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.235137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.499050 (E_RNA) where: Base-Base interactions energy: -259.190 where: short stacking energy: -100.386 Base-Backbone interact. energy: -0.448 local terms energy: -131.860641 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -384.698647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.698647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.721958 (E_RNA) where: Base-Base interactions energy: -258.443 where: short stacking energy: -112.964 Base-Backbone interact. energy: -0.227 local terms energy: -126.051815 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -29.086 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: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -388.850666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.850666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.004934 (E_RNA) where: Base-Base interactions energy: -255.751 where: short stacking energy: -111.599 Base-Backbone interact. energy: -0.053 local terms energy: -133.201358 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -347.067140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.067140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.181933 (E_RNA) where: Base-Base interactions energy: -222.674 where: short stacking energy: -94.000 Base-Backbone interact. energy: -0.963 local terms energy: -123.545097 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -29.504 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: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -341.396368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.396368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.855279 (E_RNA) where: Base-Base interactions energy: -235.646 where: short stacking energy: -100.922 Base-Backbone interact. energy: -0.377 local terms energy: -105.832538 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -332.677453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.677453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.008650 (E_RNA) where: Base-Base interactions energy: -219.187 where: short stacking energy: -87.916 Base-Backbone interact. energy: -0.152 local terms energy: -113.670243 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -23.538 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: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -469.639138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.639138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.860930 (E_RNA) where: Base-Base interactions energy: -325.932 where: short stacking energy: -139.454 Base-Backbone interact. energy: -0.968 local terms energy: -142.961288 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -39.016 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: 115 Temperature: 0.950000 Total energy: -451.977636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.977636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.163205 (E_RNA) where: Base-Base interactions energy: -303.192 where: short stacking energy: -138.181 Base-Backbone interact. energy: 0.062 local terms energy: -149.033450 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -41.970 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: 115 Temperature: 1.000000 Total energy: -423.546745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.546745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.628995 (E_RNA) where: Base-Base interactions energy: -288.502 where: short stacking energy: -131.846 Base-Backbone interact. energy: -0.402 local terms energy: -134.725548 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -41.792 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: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -384.765599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.765599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.807052 (E_RNA) where: Base-Base interactions energy: -255.910 where: short stacking energy: -120.868 Base-Backbone interact. energy: -0.240 local terms energy: -128.656717 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -399.746364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.746364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.991329 (E_RNA) where: Base-Base interactions energy: -271.888 where: short stacking energy: -119.743 Base-Backbone interact. energy: -0.317 local terms energy: -127.786697 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -385.935993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.935993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.176347 (E_RNA) where: Base-Base interactions energy: -255.702 where: short stacking energy: -110.961 Base-Backbone interact. energy: -0.509 local terms energy: -129.965776 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -376.970894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.970894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.072576 (E_RNA) where: Base-Base interactions energy: -257.230 where: short stacking energy: -112.556 Base-Backbone interact. energy: -1.211 local terms energy: -118.631594 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -32.906 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: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -346.698951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.698951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.832869 (E_RNA) where: Base-Base interactions energy: -235.162 where: short stacking energy: -102.695 Base-Backbone interact. energy: 0.194 local terms energy: -111.865199 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -21.288 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: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -340.792281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.792281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.104053 (E_RNA) where: Base-Base interactions energy: -227.367 where: short stacking energy: -100.851 Base-Backbone interact. energy: -0.801 local terms energy: -112.935443 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -333.157482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.157482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.484742 (E_RNA) where: Base-Base interactions energy: -230.687 where: short stacking energy: -94.450 Base-Backbone interact. energy: -0.348 local terms energy: -102.450116 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -468.885532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.885532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.044655 (E_RNA) where: Base-Base interactions energy: -322.223 where: short stacking energy: -136.884 Base-Backbone interact. energy: -0.275 local terms energy: -146.546336 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -44.360 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: 116 Temperature: 0.950000 Total energy: -465.822595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.822595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.855294 (E_RNA) where: Base-Base interactions energy: -323.600 where: short stacking energy: -139.542 Base-Backbone interact. energy: -0.111 local terms energy: -142.144440 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -40.642 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: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -439.998506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.998506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.084782 (E_RNA) where: Base-Base interactions energy: -299.111 where: short stacking energy: -137.460 Base-Backbone interact. energy: -0.114 local terms energy: -140.859330 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -38.624 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: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -411.179183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.179183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.506915 (E_RNA) where: Base-Base interactions energy: -272.424 where: short stacking energy: -122.259 Base-Backbone interact. energy: 0.828 local terms energy: -139.910558 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -392.007675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.007675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.295303 (E_RNA) where: Base-Base interactions energy: -268.546 where: short stacking energy: -115.882 Base-Backbone interact. energy: -0.086 local terms energy: -123.663342 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -33.488 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: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -368.502831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.502831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.786697 (E_RNA) where: Base-Base interactions energy: -249.019 where: short stacking energy: -114.174 Base-Backbone interact. energy: 0.431 local terms energy: -120.197816 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -372.684130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.684130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.856791 (E_RNA) where: Base-Base interactions energy: -259.554 where: short stacking energy: -103.423 Base-Backbone interact. energy: -0.426 local terms energy: -112.876811 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -362.802576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.802576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.092102 (E_RNA) where: Base-Base interactions energy: -250.733 where: short stacking energy: -98.209 Base-Backbone interact. energy: -0.885 local terms energy: -111.474333 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -27.184 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: 116 Temperature: 1.300000 Total energy: -339.234778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.234778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.428064 (E_RNA) where: Base-Base interactions energy: -238.835 where: short stacking energy: -99.033 Base-Backbone interact. energy: -1.318 local terms energy: -99.275988 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -21.633 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: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -332.937170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.937170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.831785 (E_RNA) where: Base-Base interactions energy: -229.715 where: short stacking energy: -105.667 Base-Backbone interact. energy: -0.083 local terms energy: -104.033804 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -465.023399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.023399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.077669 (E_RNA) where: Base-Base interactions energy: -313.794 where: short stacking energy: -141.318 Base-Backbone interact. energy: -0.973 local terms energy: -150.310473 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -452.549430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.549430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.587640 (E_RNA) where: Base-Base interactions energy: -305.439 where: short stacking energy: -139.558 Base-Backbone interact. energy: 0.895 local terms energy: -148.043624 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -39.200 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: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -419.769286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.769286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.855485 (E_RNA) where: Base-Base interactions energy: -291.741 where: short stacking energy: -122.185 Base-Backbone interact. energy: -0.132 local terms energy: -127.983090 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -34.543 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: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -416.885717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.885717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.022181 (E_RNA) where: Base-Base interactions energy: -280.740 where: short stacking energy: -117.582 Base-Backbone interact. energy: -0.558 local terms energy: -135.723695 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -29.376 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: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -389.539574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.539574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.625521 (E_RNA) where: Base-Base interactions energy: -264.943 where: short stacking energy: -111.624 Base-Backbone interact. energy: 0.976 local terms energy: -125.659289 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -30.109 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: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -376.734703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.734703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.682936 (E_RNA) where: Base-Base interactions energy: -253.560 where: short stacking energy: -107.774 Base-Backbone interact. energy: -0.315 local terms energy: -123.807901 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -25.270 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: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -377.836587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.836587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.014935 (E_RNA) where: Base-Base interactions energy: -255.779 where: short stacking energy: -120.747 Base-Backbone interact. energy: -0.189 local terms energy: -122.047689 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -33.242 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: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -354.709132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.709132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.980465 (E_RNA) where: Base-Base interactions energy: -251.088 where: short stacking energy: -107.332 Base-Backbone interact. energy: -0.193 local terms energy: -103.699327 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -339.657893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.657893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.782648 (E_RNA) where: Base-Base interactions energy: -232.493 where: short stacking energy: -105.993 Base-Backbone interact. energy: -0.148 local terms energy: -107.142098 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -29.056 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: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -325.753723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.753723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.190340 (E_RNA) where: Base-Base interactions energy: -221.268 where: short stacking energy: -97.338 Base-Backbone interact. energy: -0.826 local terms energy: -104.095827 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -21.289 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: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -466.461746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.461746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.594293 (E_RNA) where: Base-Base interactions energy: -318.001 where: short stacking energy: -137.050 Base-Backbone interact. energy: -0.737 local terms energy: -147.856182 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -40.710 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: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -462.384123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.384123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.401312 (E_RNA) where: Base-Base interactions energy: -317.513 where: short stacking energy: -137.998 Base-Backbone interact. energy: -0.631 local terms energy: -144.257195 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -41.551 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: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -423.707122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.707122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.851377 (E_RNA) where: Base-Base interactions energy: -288.819 where: short stacking energy: -136.340 Base-Backbone interact. energy: -0.808 local terms energy: -134.224673 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -36.788 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: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -410.861708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.861708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.881126 (E_RNA) where: Base-Base interactions energy: -276.220 where: short stacking energy: -113.314 Base-Backbone interact. energy: -0.812 local terms energy: -133.848306 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -374.154668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.154668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.490767 (E_RNA) where: Base-Base interactions energy: -252.363 where: short stacking energy: -123.174 Base-Backbone interact. energy: -0.780 local terms energy: -121.347315 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -360.488063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.488063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.591276 (E_RNA) where: Base-Base interactions energy: -239.910 where: short stacking energy: -101.155 Base-Backbone interact. energy: -1.009 local terms energy: -119.671961 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -372.891233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.891233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.229395 (E_RNA) where: Base-Base interactions energy: -243.050 where: short stacking energy: -113.962 Base-Backbone interact. energy: -0.552 local terms energy: -129.627627 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -28.988 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -326.559545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.559545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.724766 (E_RNA) where: Base-Base interactions energy: -215.069 where: short stacking energy: -82.968 Base-Backbone interact. energy: -0.594 local terms energy: -111.061605 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -21.463 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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -343.759383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.759383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.045950 (E_RNA) where: Base-Base interactions energy: -232.457 where: short stacking energy: -108.747 Base-Backbone interact. energy: -0.419 local terms energy: -111.169885 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -30.858 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -323.899291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.899291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.552743 (E_RNA) where: Base-Base interactions energy: -220.398 where: short stacking energy: -92.145 Base-Backbone interact. energy: 1.631 local terms energy: -105.786397 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -460.910998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.910998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.403092 (E_RNA) where: Base-Base interactions energy: -310.309 where: short stacking energy: -128.289 Base-Backbone interact. energy: -0.479 local terms energy: -150.615168 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -463.018610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.018610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.338446 (E_RNA) where: Base-Base interactions energy: -313.983 where: short stacking energy: -133.576 Base-Backbone interact. energy: -0.683 local terms energy: -148.672457 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -39.408 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: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -429.677811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.677811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.802996 (E_RNA) where: Base-Base interactions energy: -293.547 where: short stacking energy: -127.703 Base-Backbone interact. energy: -0.774 local terms energy: -135.482906 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -37.548 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: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -407.324197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.324197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.516031 (E_RNA) where: Base-Base interactions energy: -265.768 where: short stacking energy: -108.728 Base-Backbone interact. energy: 0.559 local terms energy: -142.306496 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -35.608 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: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -415.540208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.540208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.103712 (E_RNA) where: Base-Base interactions energy: -281.440 where: short stacking energy: -120.291 Base-Backbone interact. energy: -0.515 local terms energy: -134.149347 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -372.178304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.178304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.303530 (E_RNA) where: Base-Base interactions energy: -243.137 where: short stacking energy: -103.836 Base-Backbone interact. energy: 0.124 local terms energy: -129.290230 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -381.767314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.767314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.120434 (E_RNA) where: Base-Base interactions energy: -246.162 where: short stacking energy: -95.460 Base-Backbone interact. energy: -0.076 local terms energy: -135.882119 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -340.782835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.782835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.106062 (E_RNA) where: Base-Base interactions energy: -233.623 where: short stacking energy: -98.772 Base-Backbone interact. energy: -0.075 local terms energy: -107.407952 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -22.021 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: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -348.843936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.843936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.292373 (E_RNA) where: Base-Base interactions energy: -233.196 where: short stacking energy: -106.494 Base-Backbone interact. energy: -0.611 local terms energy: -115.485501 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -345.510087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.510087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.759218 (E_RNA) where: Base-Base interactions energy: -220.530 where: short stacking energy: -97.926 Base-Backbone interact. energy: -0.459 local terms energy: -125.770530 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -24.529 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: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -466.770569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.770569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.083357 (E_RNA) where: Base-Base interactions energy: -318.015 where: short stacking energy: -140.711 Base-Backbone interact. energy: 0.003 local terms energy: -149.070956 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -38.142 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: 120 Temperature: 0.950000 Total energy: -456.278495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.278495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.601729 (E_RNA) where: Base-Base interactions energy: -310.735 where: short stacking energy: -136.808 Base-Backbone interact. energy: -0.534 local terms energy: -145.332499 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -38.955 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: 120 Temperature: 1.000000 Total energy: -423.098693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.098693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.218088 (E_RNA) where: Base-Base interactions energy: -295.299 where: short stacking energy: -133.034 Base-Backbone interact. energy: -0.511 local terms energy: -127.408127 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -32.785 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: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -421.415720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.415720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.480863 (E_RNA) where: Base-Base interactions energy: -279.765 where: short stacking energy: -132.036 Base-Backbone interact. energy: -0.301 local terms energy: -141.415360 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -382.372545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.372545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.619308 (E_RNA) where: Base-Base interactions energy: -259.966 where: short stacking energy: -115.281 Base-Backbone interact. energy: -0.828 local terms energy: -121.825091 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -27.581 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: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -363.679441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.679441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.863979 (E_RNA) where: Base-Base interactions energy: -238.977 where: short stacking energy: -111.182 Base-Backbone interact. energy: -0.240 local terms energy: -124.647119 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -355.695057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.695057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.784880 (E_RNA) where: Base-Base interactions energy: -238.868 where: short stacking energy: -94.543 Base-Backbone interact. energy: -0.737 local terms energy: -116.180640 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -375.322396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.322396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.461521 (E_RNA) where: Base-Base interactions energy: -259.336 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.065 local terms energy: -116.060856 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -366.272894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.272894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.383743 (E_RNA) where: Base-Base interactions energy: -241.713 where: short stacking energy: -108.177 Base-Backbone interact. energy: -1.710 local terms energy: -122.961152 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -32.998 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: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -330.159481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.159481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.113268 (E_RNA) where: Base-Base interactions energy: -215.537 where: short stacking energy: -87.534 Base-Backbone interact. energy: -0.601 local terms energy: -114.974566 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -464.308934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.308934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.502470 (E_RNA) where: Base-Base interactions energy: -312.827 where: short stacking energy: -135.822 Base-Backbone interact. energy: -2.356 local terms energy: -149.319503 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -41.374 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: 121 Temperature: 0.950000 Total energy: -452.572699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.572699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.819021 (E_RNA) where: Base-Base interactions energy: -307.194 where: short stacking energy: -134.844 Base-Backbone interact. energy: -0.946 local terms energy: -144.678632 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -40.135 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: 121 Temperature: 1.000000 Total energy: -408.472688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.472688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.803768 (E_RNA) where: Base-Base interactions energy: -269.250 where: short stacking energy: -124.086 Base-Backbone interact. energy: -0.315 local terms energy: -139.239429 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -398.143713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.143713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.499714 (E_RNA) where: Base-Base interactions energy: -265.265 where: short stacking energy: -120.551 Base-Backbone interact. energy: -0.716 local terms energy: -132.518165 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -32.834 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -415.687223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.687223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.691558 (E_RNA) where: Base-Base interactions energy: -277.770 where: short stacking energy: -124.119 Base-Backbone interact. energy: -0.071 local terms energy: -137.850941 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -367.725892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.725892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.896829 (E_RNA) where: Base-Base interactions energy: -241.947 where: short stacking energy: -102.686 Base-Backbone interact. energy: -1.087 local terms energy: -124.862375 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -23.129 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: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -376.384329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.384329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.492998 (E_RNA) where: Base-Base interactions energy: -257.569 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.122 local terms energy: -118.801934 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -363.833578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.833578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.901259 (E_RNA) where: Base-Base interactions energy: -245.172 where: short stacking energy: -105.186 Base-Backbone interact. energy: 0.564 local terms energy: -119.293792 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -26.028 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: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -363.953106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.953106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.069076 (E_RNA) where: Base-Base interactions energy: -253.086 where: short stacking energy: -111.789 Base-Backbone interact. energy: -0.203 local terms energy: -110.780475 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -30.439 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: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -353.528732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.528732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.099382 (E_RNA) where: Base-Base interactions energy: -254.252 where: short stacking energy: -101.274 Base-Backbone interact. energy: -0.111 local terms energy: -99.736772 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -30.645 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: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -465.467163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.467163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.626062 (E_RNA) where: Base-Base interactions energy: -317.560 where: short stacking energy: -129.484 Base-Backbone interact. energy: -0.840 local terms energy: -147.225911 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -38.107 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: 122 Temperature: 0.950000 Total energy: -451.830914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.830914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.978577 (E_RNA) where: Base-Base interactions energy: -308.928 where: short stacking energy: -144.745 Base-Backbone interact. energy: -0.287 local terms energy: -142.763025 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -41.555 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: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -427.193951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.193951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.375241 (E_RNA) where: Base-Base interactions energy: -286.427 where: short stacking energy: -134.468 Base-Backbone interact. energy: -0.212 local terms energy: -140.735438 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -38.370 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: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -401.543843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.543843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.042580 (E_RNA) where: Base-Base interactions energy: -262.558 where: short stacking energy: -113.977 Base-Backbone interact. energy: -0.634 local terms energy: -138.851073 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -406.849981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.849981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.938938 (E_RNA) where: Base-Base interactions energy: -274.347 where: short stacking energy: -129.508 Base-Backbone interact. energy: -0.171 local terms energy: -132.420538 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -40.573 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: 122 Temperature: 1.150000 Total energy: -353.484187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.484187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.501245 (E_RNA) where: Base-Base interactions energy: -240.405 where: short stacking energy: -93.619 Base-Backbone interact. energy: 2.112 local terms energy: -115.208704 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -352.099752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.099752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.679506 (E_RNA) where: Base-Base interactions energy: -232.769 where: short stacking energy: -93.251 Base-Backbone interact. energy: -0.921 local terms energy: -118.989466 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -346.347901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.347901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.395332 (E_RNA) where: Base-Base interactions energy: -239.141 where: short stacking energy: -106.381 Base-Backbone interact. energy: -1.100 local terms energy: -106.154749 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -22.540 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: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -358.528973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.528973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.070184 (E_RNA) where: Base-Base interactions energy: -247.340 where: short stacking energy: -104.394 Base-Backbone interact. energy: -0.257 local terms energy: -111.472952 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -326.088321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.088321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.204391 (E_RNA) where: Base-Base interactions energy: -227.151 where: short stacking energy: -93.801 Base-Backbone interact. energy: 0.508 local terms energy: -99.561325 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -15.574 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: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -461.939371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.939371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.341993 (E_RNA) where: Base-Base interactions energy: -312.520 where: short stacking energy: -132.017 Base-Backbone interact. energy: -0.728 local terms energy: -149.093631 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -38.191 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: 123 Temperature: 0.950000 Total energy: -456.573508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.573508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.788278 (E_RNA) where: Base-Base interactions energy: -311.597 where: short stacking energy: -145.649 Base-Backbone interact. energy: -0.542 local terms energy: -144.649533 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -435.549222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.549222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.838108 (E_RNA) where: Base-Base interactions energy: -290.843 where: short stacking energy: -129.004 Base-Backbone interact. energy: -0.340 local terms energy: -144.655625 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -42.159 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: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -425.885019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.885019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.026355 (E_RNA) where: Base-Base interactions energy: -292.365 where: short stacking energy: -133.320 Base-Backbone interact. energy: -0.655 local terms energy: -133.006608 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -405.316623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.316623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.346784 (E_RNA) where: Base-Base interactions energy: -268.578 where: short stacking energy: -107.344 Base-Backbone interact. energy: -1.100 local terms energy: -135.669569 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -31.432 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: 123 Temperature: 1.150000 Total energy: -370.901088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.901088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.296525 (E_RNA) where: Base-Base interactions energy: -245.029 where: short stacking energy: -111.497 Base-Backbone interact. energy: -0.080 local terms energy: -126.187479 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -32.242 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: 123 Temperature: 1.200000 Total energy: -360.826482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.826482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.010775 (E_RNA) where: Base-Base interactions energy: -229.787 where: short stacking energy: -99.402 Base-Backbone interact. energy: -0.651 local terms energy: -130.572866 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -373.822948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.822948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.236640 (E_RNA) where: Base-Base interactions energy: -252.938 where: short stacking energy: -114.030 Base-Backbone interact. energy: -0.560 local terms energy: -120.738482 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -325.797210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.797210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.385135 (E_RNA) where: Base-Base interactions energy: -220.815 where: short stacking energy: -79.965 Base-Backbone interact. energy: -0.914 local terms energy: -104.656137 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -325.188676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.188676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.474948 (E_RNA) where: Base-Base interactions energy: -227.983 where: short stacking energy: -103.062 Base-Backbone interact. energy: -0.283 local terms energy: -97.208636 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -456.249891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.249891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.339303 (E_RNA) where: Base-Base interactions energy: -305.724 where: short stacking energy: -138.296 Base-Backbone interact. energy: -1.678 local terms energy: -148.937210 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -447.376882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.376882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.672070 (E_RNA) where: Base-Base interactions energy: -322.332 where: short stacking energy: -127.849 Base-Backbone interact. energy: -2.527 local terms energy: -122.813094 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -35.199 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: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -418.489389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.489389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.579909 (E_RNA) where: Base-Base interactions energy: -275.617 where: short stacking energy: -127.469 Base-Backbone interact. energy: -0.874 local terms energy: -142.088652 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -35.366 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: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -423.016382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.016382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.215388 (E_RNA) where: Base-Base interactions energy: -284.982 where: short stacking energy: -131.625 Base-Backbone interact. energy: -0.436 local terms energy: -137.797083 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -381.300001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.300001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.558312 (E_RNA) where: Base-Base interactions energy: -245.067 where: short stacking energy: -111.601 Base-Backbone interact. energy: -0.420 local terms energy: -136.071651 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -30.553 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: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -389.453309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.453309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.046797 (E_RNA) where: Base-Base interactions energy: -257.931 where: short stacking energy: -111.819 Base-Backbone interact. energy: -0.049 local terms energy: -132.066910 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -353.421345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.421345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.947081 (E_RNA) where: Base-Base interactions energy: -235.581 where: short stacking energy: -104.475 Base-Backbone interact. energy: -0.712 local terms energy: -117.653593 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -25.029 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: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -352.309191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.309191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.309191 (E_RNA) where: Base-Base interactions energy: -234.336 where: short stacking energy: -92.717 Base-Backbone interact. energy: -0.106 local terms energy: -117.867534 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -20.059 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: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -329.738799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.738799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.966903 (E_RNA) where: Base-Base interactions energy: -217.201 where: short stacking energy: -92.572 Base-Backbone interact. energy: -0.375 local terms energy: -112.391164 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -333.096039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.096039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.892263 (E_RNA) where: Base-Base interactions energy: -221.954 where: short stacking energy: -100.416 Base-Backbone interact. energy: -0.554 local terms energy: -111.384653 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -438.089344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.089344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.113595 (E_RNA) where: Base-Base interactions energy: -284.552 where: short stacking energy: -119.660 Base-Backbone interact. energy: 1.167 local terms energy: -154.729005 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -457.785069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.785069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.187299 (E_RNA) where: Base-Base interactions energy: -307.574 where: short stacking energy: -132.912 Base-Backbone interact. energy: -1.256 local terms energy: -149.357615 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -417.819545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.819545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.003717 (E_RNA) where: Base-Base interactions energy: -276.664 where: short stacking energy: -110.636 Base-Backbone interact. energy: 0.502 local terms energy: -141.842244 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -390.047509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.047509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.523404 (E_RNA) where: Base-Base interactions energy: -263.428 where: short stacking energy: -123.512 Base-Backbone interact. energy: -0.857 local terms energy: -126.238858 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -410.350385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.350385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.531203 (E_RNA) where: Base-Base interactions energy: -275.745 where: short stacking energy: -114.618 Base-Backbone interact. energy: -0.850 local terms energy: -133.935530 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -40.617 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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -403.713647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.713647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.890509 (E_RNA) where: Base-Base interactions energy: -269.965 where: short stacking energy: -130.002 Base-Backbone interact. energy: -0.846 local terms energy: -133.079702 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -350.243383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.243383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.605174 (E_RNA) where: Base-Base interactions energy: -231.956 where: short stacking energy: -95.139 Base-Backbone interact. energy: -0.727 local terms energy: -117.921560 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -21.458 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: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -352.689649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.689649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.799929 (E_RNA) where: Base-Base interactions energy: -233.776 where: short stacking energy: -108.363 Base-Backbone interact. energy: 0.193 local terms energy: -119.217455 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -359.071729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.071729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.250709 (E_RNA) where: Base-Base interactions energy: -261.395 where: short stacking energy: -100.470 Base-Backbone interact. energy: -0.279 local terms energy: -97.576193 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -25.455 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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -336.590675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.590675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.383747 (E_RNA) where: Base-Base interactions energy: -225.321 where: short stacking energy: -93.390 Base-Backbone interact. energy: -0.813 local terms energy: -111.249347 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -458.810316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.810316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.990992 (E_RNA) where: Base-Base interactions energy: -320.401 where: short stacking energy: -130.462 Base-Backbone interact. energy: -0.944 local terms energy: -137.646371 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -444.291981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.291981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.317598 (E_RNA) where: Base-Base interactions energy: -303.757 where: short stacking energy: -138.681 Base-Backbone interact. energy: -1.001 local terms energy: -139.559521 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -37.413 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: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -428.619477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.619477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.064322 (E_RNA) where: Base-Base interactions energy: -286.423 where: short stacking energy: -124.365 Base-Backbone interact. energy: -0.640 local terms energy: -142.000601 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -34.739 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: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -412.893589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.893589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.082997 (E_RNA) where: Base-Base interactions energy: -277.154 where: short stacking energy: -127.938 Base-Backbone interact. energy: 0.054 local terms energy: -135.983506 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -404.765781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.765781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.041172 (E_RNA) where: Base-Base interactions energy: -270.379 where: short stacking energy: -106.326 Base-Backbone interact. energy: -0.109 local terms energy: -134.553597 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -403.924699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.924699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.018048 (E_RNA) where: Base-Base interactions energy: -270.789 where: short stacking energy: -117.904 Base-Backbone interact. energy: -1.165 local terms energy: -132.064358 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -33.741 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: 126 Temperature: 1.200000 Total energy: -355.263899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.263899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.633694 (E_RNA) where: Base-Base interactions energy: -235.476 where: short stacking energy: -108.816 Base-Backbone interact. energy: 0.522 local terms energy: -120.679174 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -368.056070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.056070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.201868 (E_RNA) where: Base-Base interactions energy: -252.150 where: short stacking energy: -103.998 Base-Backbone interact. energy: -0.575 local terms energy: -115.477177 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -26.536 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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -336.863231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.863231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.966148 (E_RNA) where: Base-Base interactions energy: -220.964 where: short stacking energy: -86.202 Base-Backbone interact. energy: -0.823 local terms energy: -115.178745 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -342.576703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.576703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.818515 (E_RNA) where: Base-Base interactions energy: -234.212 where: short stacking energy: -98.982 Base-Backbone interact. energy: -0.557 local terms energy: -108.048977 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -27.504 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: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -454.490852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.490852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.490852 (E_RNA) where: Base-Base interactions energy: -309.287 where: short stacking energy: -137.161 Base-Backbone interact. energy: -1.467 local terms energy: -143.737177 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -433.881439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.881439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.296100 (E_RNA) where: Base-Base interactions energy: -295.629 where: short stacking energy: -128.485 Base-Backbone interact. energy: -1.123 local terms energy: -137.544436 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -38.243 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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -417.337369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.337369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.666361 (E_RNA) where: Base-Base interactions energy: -281.092 where: short stacking energy: -129.155 Base-Backbone interact. energy: -0.690 local terms energy: -135.884447 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -412.604655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.604655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.665906 (E_RNA) where: Base-Base interactions energy: -269.892 where: short stacking energy: -121.969 Base-Backbone interact. energy: -0.119 local terms energy: -142.655111 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -32.301 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: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -395.028664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.028664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.671361 (E_RNA) where: Base-Base interactions energy: -260.900 where: short stacking energy: -115.463 Base-Backbone interact. energy: -0.583 local terms energy: -134.188411 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -30.761 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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -371.137272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.137272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.646846 (E_RNA) where: Base-Base interactions energy: -249.570 where: short stacking energy: -115.507 Base-Backbone interact. energy: -1.579 local terms energy: -120.497522 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -32.393 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -354.853541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.853541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.943877 (E_RNA) where: Base-Base interactions energy: -231.406 where: short stacking energy: -92.176 Base-Backbone interact. energy: -0.438 local terms energy: -123.099620 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -351.216813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.216813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.486852 (E_RNA) where: Base-Base interactions energy: -242.784 where: short stacking energy: -96.742 Base-Backbone interact. energy: -0.791 local terms energy: -107.911962 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -364.819032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.819032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.948181 (E_RNA) where: Base-Base interactions energy: -236.465 where: short stacking energy: -105.445 Base-Backbone interact. energy: -0.196 local terms energy: -128.287821 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -27.053 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: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -328.473532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.473532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.100704 (E_RNA) where: Base-Base interactions energy: -207.401 where: short stacking energy: -83.788 Base-Backbone interact. energy: 0.863 local terms energy: -122.563080 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -22.390 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: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -452.491051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.491051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.616224 (E_RNA) where: Base-Base interactions energy: -316.376 where: short stacking energy: -113.830 Base-Backbone interact. energy: -1.254 local terms energy: -134.985554 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -434.431099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.431099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.484084 (E_RNA) where: Base-Base interactions energy: -285.057 where: short stacking energy: -127.417 Base-Backbone interact. energy: -0.534 local terms energy: -148.892597 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -417.621176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.621176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.910037 (E_RNA) where: Base-Base interactions energy: -275.038 where: short stacking energy: -133.532 Base-Backbone interact. energy: -0.840 local terms energy: -142.031970 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -37.291 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: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -417.117208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.117208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.287379 (E_RNA) where: Base-Base interactions energy: -281.089 where: short stacking energy: -125.703 Base-Backbone interact. energy: -1.443 local terms energy: -134.754714 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -34.720 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: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -391.770888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.770888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.857691 (E_RNA) where: Base-Base interactions energy: -265.576 where: short stacking energy: -126.298 Base-Backbone interact. energy: -0.700 local terms energy: -125.581543 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -377.878367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.878367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.029008 (E_RNA) where: Base-Base interactions energy: -255.503 where: short stacking energy: -114.932 Base-Backbone interact. energy: -0.094 local terms energy: -122.431867 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -371.437714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.437714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.626225 (E_RNA) where: Base-Base interactions energy: -253.473 where: short stacking energy: -115.408 Base-Backbone interact. energy: -0.433 local terms energy: -117.720091 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -35.119 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: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -334.878777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.878777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.896802 (E_RNA) where: Base-Base interactions energy: -219.879 where: short stacking energy: -89.970 Base-Backbone interact. energy: -1.334 local terms energy: -113.683346 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -21.081 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: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -324.230959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.230959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.316889 (E_RNA) where: Base-Base interactions energy: -222.148 where: short stacking energy: -99.174 Base-Backbone interact. energy: -0.257 local terms energy: -101.912111 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -22.333 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: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -323.691633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.691633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.174376 (E_RNA) where: Base-Base interactions energy: -225.298 where: short stacking energy: -90.492 Base-Backbone interact. energy: -0.128 local terms energy: -98.748336 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -16.698 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: 129 Temperature: 0.900000 Total energy: -464.842868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.842868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.288054 (E_RNA) where: Base-Base interactions energy: -314.264 where: short stacking energy: -131.000 Base-Backbone interact. energy: 1.921 local terms energy: -152.944977 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -38.383 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: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -446.903294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.903294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.941639 (E_RNA) where: Base-Base interactions energy: -301.552 where: short stacking energy: -132.236 Base-Backbone interact. energy: -0.167 local terms energy: -145.222453 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -38.414 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: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -414.127367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.127367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.183311 (E_RNA) where: Base-Base interactions energy: -276.988 where: short stacking energy: -128.534 Base-Backbone interact. energy: -0.601 local terms energy: -136.594391 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -426.909395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.909395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.057248 (E_RNA) where: Base-Base interactions energy: -286.989 where: short stacking energy: -128.689 Base-Backbone interact. energy: -0.433 local terms energy: -139.635427 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -387.463530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.463530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.984227 (E_RNA) where: Base-Base interactions energy: -260.231 where: short stacking energy: -111.651 Base-Backbone interact. energy: 0.223 local terms energy: -127.975810 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -371.842609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.842609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.100219 (E_RNA) where: Base-Base interactions energy: -247.182 where: short stacking energy: -114.103 Base-Backbone interact. energy: 0.628 local terms energy: -125.546359 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -28.657 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: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -366.420129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.420129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.463550 (E_RNA) where: Base-Base interactions energy: -247.292 where: short stacking energy: -106.554 Base-Backbone interact. energy: -0.582 local terms energy: -118.589280 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -27.952 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: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -338.893456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.893456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.108755 (E_RNA) where: Base-Base interactions energy: -227.195 where: short stacking energy: -99.656 Base-Backbone interact. energy: -0.362 local terms energy: -111.552573 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -24.362 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: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -339.413968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.413968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.719602 (E_RNA) where: Base-Base interactions energy: -228.640 where: short stacking energy: -98.162 Base-Backbone interact. energy: 0.612 local terms energy: -111.691784 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -330.178842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.178842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.366905 (E_RNA) where: Base-Base interactions energy: -217.009 where: short stacking energy: -85.528 Base-Backbone interact. energy: -0.384 local terms energy: -112.974151 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -23.836 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: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -466.639255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.639255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.712566 (E_RNA) where: Base-Base interactions energy: -327.948 where: short stacking energy: -136.545 Base-Backbone interact. energy: -0.730 local terms energy: -138.034752 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -38.513 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: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -423.651491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.651491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.735281 (E_RNA) where: Base-Base interactions energy: -288.169 where: short stacking energy: -122.864 Base-Backbone interact. energy: -0.968 local terms energy: -134.598382 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -32.581 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: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -421.468941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.468941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.788719 (E_RNA) where: Base-Base interactions energy: -284.872 where: short stacking energy: -124.202 Base-Backbone interact. energy: -0.545 local terms energy: -136.371470 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -397.540895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.540895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.777758 (E_RNA) where: Base-Base interactions energy: -263.353 where: short stacking energy: -113.902 Base-Backbone interact. energy: -0.531 local terms energy: -133.892962 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -401.018516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.018516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.268902 (E_RNA) where: Base-Base interactions energy: -267.275 where: short stacking energy: -113.657 Base-Backbone interact. energy: -0.157 local terms energy: -133.836954 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -37.404 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: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -389.120745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.120745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.228882 (E_RNA) where: Base-Base interactions energy: -265.441 where: short stacking energy: -114.152 Base-Backbone interact. energy: -0.335 local terms energy: -123.453004 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -371.937763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.937763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.270038 (E_RNA) where: Base-Base interactions energy: -261.815 where: short stacking energy: -111.801 Base-Backbone interact. energy: -0.720 local terms energy: -109.734691 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -341.864546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.864546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.044640 (E_RNA) where: Base-Base interactions energy: -229.894 where: short stacking energy: -88.776 Base-Backbone interact. energy: 1.007 local terms energy: -113.157415 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -23.180 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: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -342.248423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.248423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.383747 (E_RNA) where: Base-Base interactions energy: -234.342 where: short stacking energy: -84.116 Base-Backbone interact. energy: -0.577 local terms energy: -107.464738 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -331.068121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.068121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.145928 (E_RNA) where: Base-Base interactions energy: -225.867 where: short stacking energy: -100.253 Base-Backbone interact. energy: -0.809 local terms energy: -104.470451 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -25.373 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: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -455.114617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.114617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.199537 (E_RNA) where: Base-Base interactions energy: -313.710 where: short stacking energy: -133.215 Base-Backbone interact. energy: -0.060 local terms energy: -141.429860 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -31.023 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: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -431.347083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.347083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.423074 (E_RNA) where: Base-Base interactions energy: -281.136 where: short stacking energy: -128.480 Base-Backbone interact. energy: -0.449 local terms energy: -149.838692 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -40.364 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: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -407.326916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.326916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.535137 (E_RNA) where: Base-Base interactions energy: -270.465 where: short stacking energy: -124.179 Base-Backbone interact. energy: -0.016 local terms energy: -137.053994 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -36.390 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: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -417.731664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.731664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.431410 (E_RNA) where: Base-Base interactions energy: -285.609 where: short stacking energy: -122.544 Base-Backbone interact. energy: -0.100 local terms energy: -132.722313 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -403.824021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.824021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.947245 (E_RNA) where: Base-Base interactions energy: -272.441 where: short stacking energy: -120.034 Base-Backbone interact. energy: -0.420 local terms energy: -131.085542 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -29.864 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: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -379.173029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.173029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.489913 (E_RNA) where: Base-Base interactions energy: -260.870 where: short stacking energy: -112.657 Base-Backbone interact. energy: -0.196 local terms energy: -118.423866 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -26.232 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: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -369.741213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.741213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.053603 (E_RNA) where: Base-Base interactions energy: -252.599 where: short stacking energy: -106.200 Base-Backbone interact. energy: 0.463 local terms energy: -117.917227 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -29.570 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: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -361.957051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.957051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.581046 (E_RNA) where: Base-Base interactions energy: -243.891 where: short stacking energy: -99.905 Base-Backbone interact. energy: 1.544 local terms energy: -120.233966 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -332.279437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.279437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.477366 (E_RNA) where: Base-Base interactions energy: -225.040 where: short stacking energy: -95.699 Base-Backbone interact. energy: -0.109 local terms energy: -107.328571 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -23.791 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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -336.035326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.035326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.317606 (E_RNA) where: Base-Base interactions energy: -224.294 where: short stacking energy: -95.979 Base-Backbone interact. energy: -1.052 local terms energy: -110.971542 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -454.698394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.698394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.928386 (E_RNA) where: Base-Base interactions energy: -318.753 where: short stacking energy: -134.401 Base-Backbone interact. energy: -0.397 local terms energy: -135.777736 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -35.224 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: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -445.501772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.501772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.697747 (E_RNA) where: Base-Base interactions energy: -295.950 where: short stacking energy: -127.450 Base-Backbone interact. energy: -0.075 local terms energy: -149.672701 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -435.094735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.094735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.235071 (E_RNA) where: Base-Base interactions energy: -299.265 where: short stacking energy: -129.254 Base-Backbone interact. energy: -0.357 local terms energy: -135.612640 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -35.632 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: 132 Temperature: 1.050000 Total energy: -413.229673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.229673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.406519 (E_RNA) where: Base-Base interactions energy: -281.639 where: short stacking energy: -126.399 Base-Backbone interact. energy: -0.457 local terms energy: -131.309961 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -380.542101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.542101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.660153 (E_RNA) where: Base-Base interactions energy: -257.028 where: short stacking energy: -128.854 Base-Backbone interact. energy: -0.520 local terms energy: -124.112233 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -31.181 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: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -375.406857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.406857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.539118 (E_RNA) where: Base-Base interactions energy: -257.935 where: short stacking energy: -103.296 Base-Backbone interact. energy: -1.213 local terms energy: -116.390676 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -372.486770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.486770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.725895 (E_RNA) where: Base-Base interactions energy: -249.521 where: short stacking energy: -107.999 Base-Backbone interact. energy: -0.857 local terms energy: -122.348064 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -324.095665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.095665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.502785 (E_RNA) where: Base-Base interactions energy: -212.715 where: short stacking energy: -87.403 Base-Backbone interact. energy: 0.771 local terms energy: -112.559254 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -330.938709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.938709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.111528 (E_RNA) where: Base-Base interactions energy: -218.684 where: short stacking energy: -81.062 Base-Backbone interact. energy: -1.793 local terms energy: -110.635311 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -18.162 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: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -326.765696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.765696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.246023 (E_RNA) where: Base-Base interactions energy: -222.071 where: short stacking energy: -86.208 Base-Backbone interact. energy: -0.182 local terms energy: -104.992989 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -455.013459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.013459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.211040 (E_RNA) where: Base-Base interactions energy: -306.593 where: short stacking energy: -129.215 Base-Backbone interact. energy: -0.890 local terms energy: -147.727788 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -36.736 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -440.562167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.562167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.677816 (E_RNA) where: Base-Base interactions energy: -295.814 where: short stacking energy: -129.213 Base-Backbone interact. energy: -0.500 local terms energy: -144.363415 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -38.637 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: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -405.637281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.637281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.797415 (E_RNA) where: Base-Base interactions energy: -262.729 where: short stacking energy: -121.044 Base-Backbone interact. energy: -0.325 local terms energy: -142.744242 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -415.995399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.995399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.152801 (E_RNA) where: Base-Base interactions energy: -274.516 where: short stacking energy: -119.723 Base-Backbone interact. energy: 0.193 local terms energy: -141.829641 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -36.131 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: 133 Temperature: 1.100000 Total energy: -387.985852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.985852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.017590 (E_RNA) where: Base-Base interactions energy: -267.187 where: short stacking energy: -126.662 Base-Backbone interact. energy: -0.027 local terms energy: -120.803318 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -26.874 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: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -367.419396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.419396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.951539 (E_RNA) where: Base-Base interactions energy: -245.000 where: short stacking energy: -101.949 Base-Backbone interact. energy: -1.714 local terms energy: -121.237516 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -360.555662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.555662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.816175 (E_RNA) where: Base-Base interactions energy: -232.664 where: short stacking energy: -102.949 Base-Backbone interact. energy: -0.710 local terms energy: -127.441789 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -29.630 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: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -351.285617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.285617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.539860 (E_RNA) where: Base-Base interactions energy: -221.253 where: short stacking energy: -100.110 Base-Backbone interact. energy: -0.757 local terms energy: -129.530003 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -26.640 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: 133 Temperature: 1.300000 Total energy: -329.109705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.109705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.547201 (E_RNA) where: Base-Base interactions energy: -216.830 where: short stacking energy: -93.107 Base-Backbone interact. energy: -0.309 local terms energy: -112.408701 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -21.076 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -316.217297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.217297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.755150 (E_RNA) where: Base-Base interactions energy: -218.910 where: short stacking energy: -86.684 Base-Backbone interact. energy: -1.030 local terms energy: -96.814984 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -18.180 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: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -470.439315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.439315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.569501 (E_RNA) where: Base-Base interactions energy: -322.848 where: short stacking energy: -131.303 Base-Backbone interact. energy: -1.110 local terms energy: -146.611923 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -437.145460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.145460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.253646 (E_RNA) where: Base-Base interactions energy: -291.185 where: short stacking energy: -130.126 Base-Backbone interact. energy: -0.825 local terms energy: -145.243894 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -393.350765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.350765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.411428 (E_RNA) where: Base-Base interactions energy: -261.816 where: short stacking energy: -114.152 Base-Backbone interact. energy: -0.193 local terms energy: -131.402828 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -27.121 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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -401.042561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.042561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.402020 (E_RNA) where: Base-Base interactions energy: -261.838 where: short stacking energy: -115.849 Base-Backbone interact. energy: -0.732 local terms energy: -138.832184 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -35.301 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: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -402.666876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.666876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.974204 (E_RNA) where: Base-Base interactions energy: -269.941 where: short stacking energy: -124.734 Base-Backbone interact. energy: 1.855 local terms energy: -134.888479 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -367.636168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.636168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.921360 (E_RNA) where: Base-Base interactions energy: -254.351 where: short stacking energy: -106.190 Base-Backbone interact. energy: 5.392 local terms energy: -118.962477 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -26.120 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: 134 Temperature: 1.200000 Total energy: -363.771113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.771113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.835353 (E_RNA) where: Base-Base interactions energy: -242.626 where: short stacking energy: -106.925 Base-Backbone interact. energy: -0.310 local terms energy: -120.898414 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -375.050462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.050462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.163077 (E_RNA) where: Base-Base interactions energy: -244.693 where: short stacking energy: -111.279 Base-Backbone interact. energy: -0.188 local terms energy: -130.281542 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -320.211325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.211325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.573331 (E_RNA) where: Base-Base interactions energy: -223.647 where: short stacking energy: -97.626 Base-Backbone interact. energy: -0.380 local terms energy: -96.546314 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -22.869 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: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -340.330995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.330995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.013320 (E_RNA) where: Base-Base interactions energy: -220.141 where: short stacking energy: -95.269 Base-Backbone interact. energy: -0.236 local terms energy: -120.636251 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -457.307856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.307856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.354556 (E_RNA) where: Base-Base interactions energy: -310.509 where: short stacking energy: -135.941 Base-Backbone interact. energy: -0.913 local terms energy: -145.932110 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -449.400681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.400681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.542081 (E_RNA) where: Base-Base interactions energy: -311.717 where: short stacking energy: -144.691 Base-Backbone interact. energy: 0.924 local terms energy: -138.748885 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -393.659785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.659785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.794516 (E_RNA) where: Base-Base interactions energy: -261.141 where: short stacking energy: -106.061 Base-Backbone interact. energy: -0.273 local terms energy: -132.381275 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -28.576 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: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -407.204252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.204252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.294111 (E_RNA) where: Base-Base interactions energy: -266.246 where: short stacking energy: -123.665 Base-Backbone interact. energy: -0.582 local terms energy: -140.466096 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -386.300119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.300119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.394869 (E_RNA) where: Base-Base interactions energy: -259.662 where: short stacking energy: -122.010 Base-Backbone interact. energy: 0.047 local terms energy: -126.779298 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -380.592215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.592215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.755043 (E_RNA) where: Base-Base interactions energy: -257.724 where: short stacking energy: -116.301 Base-Backbone interact. energy: -0.183 local terms energy: -122.847851 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -33.885 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: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -343.771283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.771283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.135131 (E_RNA) where: Base-Base interactions energy: -233.858 where: short stacking energy: -100.236 Base-Backbone interact. energy: -1.446 local terms energy: -108.831949 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -21.759 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: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -336.848560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.848560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.267392 (E_RNA) where: Base-Base interactions energy: -221.349 where: short stacking energy: -95.425 Base-Backbone interact. energy: -0.133 local terms energy: -115.785324 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -351.999171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.999171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.608168 (E_RNA) where: Base-Base interactions energy: -232.793 where: short stacking energy: -96.483 Base-Backbone interact. energy: -0.135 local terms energy: -119.680431 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -28.405 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -329.327038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.327038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.624919 (E_RNA) where: Base-Base interactions energy: -222.613 where: short stacking energy: -97.045 Base-Backbone interact. energy: -0.180 local terms energy: -106.832352 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -24.585 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: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -443.348318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.348318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.356415 (E_RNA) where: Base-Base interactions energy: -300.432 where: short stacking energy: -143.179 Base-Backbone interact. energy: -0.655 local terms energy: -142.269305 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -447.597637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.597637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.645512 (E_RNA) where: Base-Base interactions energy: -308.347 where: short stacking energy: -130.175 Base-Backbone interact. energy: -0.902 local terms energy: -138.395713 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -429.399001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.399001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.510501 (E_RNA) where: Base-Base interactions energy: -283.953 where: short stacking energy: -133.136 Base-Backbone interact. energy: -0.381 local terms energy: -145.176254 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -40.130 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: 136 Temperature: 1.050000 Total energy: -409.383976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.383976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.444149 (E_RNA) where: Base-Base interactions energy: -279.856 where: short stacking energy: -117.208 Base-Backbone interact. energy: -0.827 local terms energy: -128.761396 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -30.434 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: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -397.873259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.873259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.932806 (E_RNA) where: Base-Base interactions energy: -274.364 where: short stacking energy: -118.778 Base-Backbone interact. energy: -0.409 local terms energy: -123.160588 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -389.802662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.802662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.910873 (E_RNA) where: Base-Base interactions energy: -266.992 where: short stacking energy: -108.382 Base-Backbone interact. energy: -0.124 local terms energy: -122.794066 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -360.007491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.007491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.145699 (E_RNA) where: Base-Base interactions energy: -246.384 where: short stacking energy: -114.256 Base-Backbone interact. energy: -0.167 local terms energy: -113.594494 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -346.925171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.925171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.178416 (E_RNA) where: Base-Base interactions energy: -238.260 where: short stacking energy: -103.924 Base-Backbone interact. energy: -0.065 local terms energy: -108.853974 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -343.580132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.580132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.903364 (E_RNA) where: Base-Base interactions energy: -236.026 where: short stacking energy: -104.190 Base-Backbone interact. energy: -0.260 local terms energy: -107.617898 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -331.755663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.755663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.069816 (E_RNA) where: Base-Base interactions energy: -226.299 where: short stacking energy: -99.146 Base-Backbone interact. energy: 2.533 local terms energy: -108.304346 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -22.644 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: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -459.989581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.989581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.349187 (E_RNA) where: Base-Base interactions energy: -308.479 where: short stacking energy: -140.102 Base-Backbone interact. energy: -0.984 local terms energy: -150.886384 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -453.095124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.095124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.328786 (E_RNA) where: Base-Base interactions energy: -308.789 where: short stacking energy: -131.126 Base-Backbone interact. energy: 0.526 local terms energy: -145.065791 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -434.632354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.632354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.032380 (E_RNA) where: Base-Base interactions energy: -290.407 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.705 local terms energy: -143.920835 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -397.917736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.917736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.317663 (E_RNA) where: Base-Base interactions energy: -268.967 where: short stacking energy: -121.331 Base-Backbone interact. energy: -0.248 local terms energy: -129.102614 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -33.351 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: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -376.649592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.649592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.813675 (E_RNA) where: Base-Base interactions energy: -257.815 where: short stacking energy: -110.950 Base-Backbone interact. energy: -1.029 local terms energy: -117.969637 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -375.818960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.818960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.877073 (E_RNA) where: Base-Base interactions energy: -252.854 where: short stacking energy: -105.108 Base-Backbone interact. energy: -0.447 local terms energy: -122.576339 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -379.637501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.637501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.158063 (E_RNA) where: Base-Base interactions energy: -267.867 where: short stacking energy: -124.336 Base-Backbone interact. energy: -0.168 local terms energy: -112.122926 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -31.080 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: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -353.965878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.965878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.164280 (E_RNA) where: Base-Base interactions energy: -233.873 where: short stacking energy: -103.511 Base-Backbone interact. energy: -1.032 local terms energy: -119.259395 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -23.715 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: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -359.103419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.103419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.607002 (E_RNA) where: Base-Base interactions energy: -242.871 where: short stacking energy: -104.214 Base-Backbone interact. energy: 0.135 local terms energy: -116.870890 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -25.133 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: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -318.652323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.652323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.841797 (E_RNA) where: Base-Base interactions energy: -210.693 where: short stacking energy: -91.411 Base-Backbone interact. energy: -0.707 local terms energy: -107.442155 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -19.689 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: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -453.130192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.130192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.178310 (E_RNA) where: Base-Base interactions energy: -308.863 where: short stacking energy: -124.822 Base-Backbone interact. energy: -0.253 local terms energy: -144.061792 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -438.157320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.157320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.323894 (E_RNA) where: Base-Base interactions energy: -295.913 where: short stacking energy: -142.200 Base-Backbone interact. energy: -1.025 local terms energy: -141.386329 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -40.825 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: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -388.212483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.212483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.407840 (E_RNA) where: Base-Base interactions energy: -257.967 where: short stacking energy: -110.159 Base-Backbone interact. energy: -0.758 local terms energy: -129.682400 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -26.025 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -408.068561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.068561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.235093 (E_RNA) where: Base-Base interactions energy: -280.746 where: short stacking energy: -118.085 Base-Backbone interact. energy: -0.778 local terms energy: -126.711266 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -384.419536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.419536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.497321 (E_RNA) where: Base-Base interactions energy: -260.551 where: short stacking energy: -118.122 Base-Backbone interact. energy: 0.806 local terms energy: -124.752304 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -25.935 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: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -361.975363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.975363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.073452 (E_RNA) where: Base-Base interactions energy: -241.017 where: short stacking energy: -99.310 Base-Backbone interact. energy: -0.461 local terms energy: -120.594709 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -24.808 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: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -364.880788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.880788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.433631 (E_RNA) where: Base-Base interactions energy: -238.342 where: short stacking energy: -99.520 Base-Backbone interact. energy: 0.036 local terms energy: -127.127154 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -24.195 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: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -369.411079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.411079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.555019 (E_RNA) where: Base-Base interactions energy: -252.045 where: short stacking energy: -100.291 Base-Backbone interact. energy: -0.976 local terms energy: -116.534111 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -343.325011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.325011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.475331 (E_RNA) where: Base-Base interactions energy: -231.045 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.126 local terms energy: -112.303760 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -23.341 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: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -333.316759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.316759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.093695 (E_RNA) where: Base-Base interactions energy: -222.577 where: short stacking energy: -92.820 Base-Backbone interact. energy: -0.721 local terms energy: -110.795437 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -22.670 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -451.093522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.093522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.455210 (E_RNA) where: Base-Base interactions energy: -309.115 where: short stacking energy: -128.429 Base-Backbone interact. energy: -0.558 local terms energy: -141.782475 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -446.624449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.624449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.133458 (E_RNA) where: Base-Base interactions energy: -309.654 where: short stacking energy: -129.410 Base-Backbone interact. energy: 0.382 local terms energy: -137.861870 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -392.894752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.894752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.180911 (E_RNA) where: Base-Base interactions energy: -271.446 where: short stacking energy: -120.012 Base-Backbone interact. energy: 0.361 local terms energy: -122.096174 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -420.146106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.146106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.336461 (E_RNA) where: Base-Base interactions energy: -282.437 where: short stacking energy: -132.916 Base-Backbone interact. energy: -0.047 local terms energy: -137.852139 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -38.800 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: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -392.373192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.373192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.817622 (E_RNA) where: Base-Base interactions energy: -261.522 where: short stacking energy: -105.512 Base-Backbone interact. energy: -0.811 local terms energy: -130.484987 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -377.328980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.328980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.505719 (E_RNA) where: Base-Base interactions energy: -250.738 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.406 local terms energy: -126.362195 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -26.775 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: 139 Temperature: 1.200000 Total energy: -368.726080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.726080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.769712 (E_RNA) where: Base-Base interactions energy: -257.702 where: short stacking energy: -113.572 Base-Backbone interact. energy: 0.063 local terms energy: -111.131368 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -348.252709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.252709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.681229 (E_RNA) where: Base-Base interactions energy: -229.274 where: short stacking energy: -98.337 Base-Backbone interact. energy: -0.390 local terms energy: -119.016814 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -27.522 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: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -350.483657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.483657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.283431 (E_RNA) where: Base-Base interactions energy: -229.853 where: short stacking energy: -94.053 Base-Backbone interact. energy: -0.577 local terms energy: -120.853708 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -30.109 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: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -356.312443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.312443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.584764 (E_RNA) where: Base-Base interactions energy: -244.200 where: short stacking energy: -95.236 Base-Backbone interact. energy: -0.698 local terms energy: -111.686804 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -459.664371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.664371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.760676 (E_RNA) where: Base-Base interactions energy: -311.082 where: short stacking energy: -132.435 Base-Backbone interact. energy: -0.916 local terms energy: -147.763360 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -39.858 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: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -458.938838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.938838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.130864 (E_RNA) where: Base-Base interactions energy: -309.312 where: short stacking energy: -140.779 Base-Backbone interact. energy: -0.339 local terms energy: -149.480499 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -407.768447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.768447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.974692 (E_RNA) where: Base-Base interactions energy: -263.824 where: short stacking energy: -125.080 Base-Backbone interact. energy: -0.401 local terms energy: -143.749323 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -32.506 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: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -394.362731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.362731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.531781 (E_RNA) where: Base-Base interactions energy: -265.321 where: short stacking energy: -125.121 Base-Backbone interact. energy: -0.119 local terms energy: -129.091778 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -386.463480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.463480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.297115 (E_RNA) where: Base-Base interactions energy: -263.334 where: short stacking energy: -117.079 Base-Backbone interact. energy: -0.770 local terms energy: -123.192921 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -387.264589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.264589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.315296 (E_RNA) where: Base-Base interactions energy: -257.066 where: short stacking energy: -128.441 Base-Backbone interact. energy: -0.677 local terms energy: -129.572445 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -36.975 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: 140 Temperature: 1.200000 Total energy: -383.748191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.748191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.814292 (E_RNA) where: Base-Base interactions energy: -253.821 where: short stacking energy: -105.374 Base-Backbone interact. energy: -0.779 local terms energy: -129.214488 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -26.892 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: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -360.017737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.017737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.237956 (E_RNA) where: Base-Base interactions energy: -248.813 where: short stacking energy: -103.628 Base-Backbone interact. energy: -0.097 local terms energy: -111.328660 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -347.793837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.793837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.060452 (E_RNA) where: Base-Base interactions energy: -257.134 where: short stacking energy: -106.511 Base-Backbone interact. energy: -0.439 local terms energy: -90.487999 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -23.135 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: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -336.304222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.304222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.855100 (E_RNA) where: Base-Base interactions energy: -220.875 where: short stacking energy: -97.132 Base-Backbone interact. energy: 1.112 local terms energy: -117.091615 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -26.050 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: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -463.385054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.385054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.629168 (E_RNA) where: Base-Base interactions energy: -327.421 where: short stacking energy: -135.916 Base-Backbone interact. energy: -0.816 local terms energy: -135.392067 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -455.531383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.531383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.663750 (E_RNA) where: Base-Base interactions energy: -308.760 where: short stacking energy: -142.564 Base-Backbone interact. energy: -0.640 local terms energy: -146.263811 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -42.372 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: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -410.627294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.627294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.700901 (E_RNA) where: Base-Base interactions energy: -271.058 where: short stacking energy: -124.973 Base-Backbone interact. energy: -0.670 local terms energy: -138.973112 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -387.278194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.278194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.559318 (E_RNA) where: Base-Base interactions energy: -256.780 where: short stacking energy: -106.779 Base-Backbone interact. energy: -0.093 local terms energy: -130.686496 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -393.284083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.284083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.396078 (E_RNA) where: Base-Base interactions energy: -262.725 where: short stacking energy: -110.249 Base-Backbone interact. energy: -0.545 local terms energy: -130.126341 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -406.292125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.292125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.434660 (E_RNA) where: Base-Base interactions energy: -275.014 where: short stacking energy: -115.114 Base-Backbone interact. energy: -0.446 local terms energy: -130.974925 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -36.645 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: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -382.252327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.252327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.668279 (E_RNA) where: Base-Base interactions energy: -269.374 where: short stacking energy: -121.149 Base-Backbone interact. energy: -0.208 local terms energy: -113.086631 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -365.842542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.842542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.183321 (E_RNA) where: Base-Base interactions energy: -241.884 where: short stacking energy: -111.559 Base-Backbone interact. energy: 0.077 local terms energy: -124.375622 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -30.933 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: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -351.600281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.600281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.627207 (E_RNA) where: Base-Base interactions energy: -237.602 where: short stacking energy: -106.176 Base-Backbone interact. energy: -0.183 local terms energy: -113.842035 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -29.783 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: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -329.340993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.340993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.577796 (E_RNA) where: Base-Base interactions energy: -221.631 where: short stacking energy: -90.935 Base-Backbone interact. energy: 0.830 local terms energy: -108.776080 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -23.662 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: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -458.861776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.861776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.043473 (E_RNA) where: Base-Base interactions energy: -318.239 where: short stacking energy: -129.887 Base-Backbone interact. energy: -0.668 local terms energy: -140.136117 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -435.965192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.965192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.093351 (E_RNA) where: Base-Base interactions energy: -293.771 where: short stacking energy: -143.106 Base-Backbone interact. energy: -0.268 local terms energy: -142.054525 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -418.082568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.082568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.161814 (E_RNA) where: Base-Base interactions energy: -276.925 where: short stacking energy: -136.862 Base-Backbone interact. energy: -0.291 local terms energy: -140.945892 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -34.941 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: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -397.823112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.823112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.258317 (E_RNA) where: Base-Base interactions energy: -275.970 where: short stacking energy: -120.222 Base-Backbone interact. energy: -0.341 local terms energy: -121.946627 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -387.729068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.729068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.587194 (E_RNA) where: Base-Base interactions energy: -273.114 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.323 local terms energy: -115.150398 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -385.620374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.620374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.782320 (E_RNA) where: Base-Base interactions energy: -248.771 where: short stacking energy: -114.649 Base-Backbone interact. energy: -0.085 local terms energy: -136.925978 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -33.267 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: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -359.810672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.810672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.976539 (E_RNA) where: Base-Base interactions energy: -247.800 where: short stacking energy: -106.681 Base-Backbone interact. energy: -0.232 local terms energy: -111.944744 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -22.282 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: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -359.796335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.796335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.011825 (E_RNA) where: Base-Base interactions energy: -234.582 where: short stacking energy: -103.018 Base-Backbone interact. energy: -0.152 local terms energy: -125.277990 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -25.385 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: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -353.367904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.367904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.826613 (E_RNA) where: Base-Base interactions energy: -240.425 where: short stacking energy: -110.664 Base-Backbone interact. energy: -0.197 local terms energy: -113.204475 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -324.112729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.112729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.137569 (E_RNA) where: Base-Base interactions energy: -218.566 where: short stacking energy: -98.466 Base-Backbone interact. energy: -0.224 local terms energy: -105.347328 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -21.942 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: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -452.862919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.862919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.873594 (E_RNA) where: Base-Base interactions energy: -318.661 where: short stacking energy: -125.043 Base-Backbone interact. energy: -0.952 local terms energy: -133.260588 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 0.011 (S_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: 143 Temperature: 0.950000 Total energy: -429.699433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.699433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.149624 (E_RNA) where: Base-Base interactions energy: -285.403 where: short stacking energy: -129.668 Base-Backbone interact. energy: -0.137 local terms energy: -144.610165 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -417.297962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.297962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.727014 (E_RNA) where: Base-Base interactions energy: -278.849 where: short stacking energy: -132.318 Base-Backbone interact. energy: -0.703 local terms energy: -138.174171 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -398.698711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.698711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.954019 (E_RNA) where: Base-Base interactions energy: -258.970 where: short stacking energy: -114.152 Base-Backbone interact. energy: -0.501 local terms energy: -139.483557 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -32.824 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: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -403.784873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.784873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.285938 (E_RNA) where: Base-Base interactions energy: -273.510 where: short stacking energy: -121.255 Base-Backbone interact. energy: -0.224 local terms energy: -130.551728 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -383.710426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.710426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.854077 (E_RNA) where: Base-Base interactions energy: -263.881 where: short stacking energy: -110.770 Base-Backbone interact. energy: -0.185 local terms energy: -119.787963 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -362.153818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.153818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.210766 (E_RNA) where: Base-Base interactions energy: -236.125 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.061 local terms energy: -126.025040 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -367.762313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.762313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.435761 (E_RNA) where: Base-Base interactions energy: -242.661 where: short stacking energy: -113.579 Base-Backbone interact. energy: 0.468 local terms energy: -126.242287 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -343.920427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.920427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.051072 (E_RNA) where: Base-Base interactions energy: -240.992 where: short stacking energy: -97.431 Base-Backbone interact. energy: -0.513 local terms energy: -102.546351 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -20.383 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: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -333.442946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.442946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.558188 (E_RNA) where: Base-Base interactions energy: -226.020 where: short stacking energy: -100.378 Base-Backbone interact. energy: 0.817 local terms energy: -108.355610 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -26.442 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: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -468.519098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.519098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.605627 (E_RNA) where: Base-Base interactions energy: -330.095 where: short stacking energy: -137.221 Base-Backbone interact. energy: 0.106 local terms energy: -138.616099 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -440.903110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.903110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.018826 (E_RNA) where: Base-Base interactions energy: -294.482 where: short stacking energy: -131.796 Base-Backbone interact. energy: -0.419 local terms energy: -146.118325 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -39.835 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: 144 Temperature: 1.000000 Total energy: -426.134620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.134620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.321054 (E_RNA) where: Base-Base interactions energy: -288.629 where: short stacking energy: -125.563 Base-Backbone interact. energy: -0.131 local terms energy: -137.561602 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -37.926 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: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -394.426891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.426891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.861524 (E_RNA) where: Base-Base interactions energy: -262.619 where: short stacking energy: -124.896 Base-Backbone interact. energy: 0.211 local terms energy: -132.454188 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -394.415521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.415521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.608145 (E_RNA) where: Base-Base interactions energy: -263.800 where: short stacking energy: -113.084 Base-Backbone interact. energy: -0.253 local terms energy: -130.555671 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -27.612 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: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -401.021494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.021494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.296036 (E_RNA) where: Base-Base interactions energy: -260.163 where: short stacking energy: -121.077 Base-Backbone interact. energy: -0.081 local terms energy: -141.052569 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -38.691 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: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -370.463652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.463652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.342570 (E_RNA) where: Base-Base interactions energy: -246.427 where: short stacking energy: -120.214 Base-Backbone interact. energy: -0.442 local terms energy: -124.474304 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -350.082633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.082633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.467941 (E_RNA) where: Base-Base interactions energy: -227.553 where: short stacking energy: -97.432 Base-Backbone interact. energy: -0.294 local terms energy: -122.620464 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -25.989 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: 144 Temperature: 1.300000 Total energy: -343.059044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.059044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.359269 (E_RNA) where: Base-Base interactions energy: -231.418 where: short stacking energy: -114.591 Base-Backbone interact. energy: -1.066 local terms energy: -110.874771 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -323.958170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.958170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.314065 (E_RNA) where: Base-Base interactions energy: -219.096 where: short stacking energy: -91.164 Base-Backbone interact. energy: -0.113 local terms energy: -105.104689 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -460.267342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.267342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.296693 (E_RNA) where: Base-Base interactions energy: -317.420 where: short stacking energy: -131.476 Base-Backbone interact. energy: -0.560 local terms energy: -142.316521 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -462.431459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.431459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.546667 (E_RNA) where: Base-Base interactions energy: -308.459 where: short stacking energy: -137.051 Base-Backbone interact. energy: 0.398 local terms energy: -154.485713 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -43.844 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: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -429.442990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.442990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.575802 (E_RNA) where: Base-Base interactions energy: -290.318 where: short stacking energy: -119.661 Base-Backbone interact. energy: 1.438 local terms energy: -140.696070 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -34.648 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -405.186652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.186652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.377402 (E_RNA) where: Base-Base interactions energy: -275.362 where: short stacking energy: -119.408 Base-Backbone interact. energy: -1.472 local terms energy: -128.543934 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -403.283935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.283935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.443572 (E_RNA) where: Base-Base interactions energy: -266.526 where: short stacking energy: -120.441 Base-Backbone interact. energy: -0.922 local terms energy: -135.995696 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -35.491 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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -374.017799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.017799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.593961 (E_RNA) where: Base-Base interactions energy: -246.156 where: short stacking energy: -94.521 Base-Backbone interact. energy: -0.401 local terms energy: -128.036852 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -355.656104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.656104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.081494 (E_RNA) where: Base-Base interactions energy: -242.454 where: short stacking energy: -100.368 Base-Backbone interact. energy: -1.433 local terms energy: -112.194415 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -335.964719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.964719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.139834 (E_RNA) where: Base-Base interactions energy: -230.420 where: short stacking energy: -101.667 Base-Backbone interact. energy: 0.118 local terms energy: -105.837863 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -327.432246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.432246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.764263 (E_RNA) where: Base-Base interactions energy: -232.497 where: short stacking energy: -88.034 Base-Backbone interact. energy: -1.067 local terms energy: -94.199721 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -19.396 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: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -340.868033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.868033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.432985 (E_RNA) where: Base-Base interactions energy: -222.443 where: short stacking energy: -92.801 Base-Backbone interact. energy: -0.091 local terms energy: -118.898888 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -25.259 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: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -460.647793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.647793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.809475 (E_RNA) where: Base-Base interactions energy: -317.927 where: short stacking energy: -129.783 Base-Backbone interact. energy: -1.060 local terms energy: -141.823001 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -38.945 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: 146 Temperature: 0.950000 Total energy: -444.563420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.563420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.791348 (E_RNA) where: Base-Base interactions energy: -300.720 where: short stacking energy: -127.532 Base-Backbone interact. energy: -0.566 local terms energy: -143.505694 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -417.359216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.359216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.948084 (E_RNA) where: Base-Base interactions energy: -281.058 where: short stacking energy: -119.085 Base-Backbone interact. energy: -0.244 local terms energy: -136.646652 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -409.263927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.263927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.482451 (E_RNA) where: Base-Base interactions energy: -273.996 where: short stacking energy: -125.289 Base-Backbone interact. energy: -0.346 local terms energy: -135.139916 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -419.548508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.548508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.077198 (E_RNA) where: Base-Base interactions energy: -294.417 where: short stacking energy: -116.048 Base-Backbone interact. energy: 1.502 local terms energy: -127.161223 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -36.662 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: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -389.386096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.386096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.623778 (E_RNA) where: Base-Base interactions energy: -260.370 where: short stacking energy: -122.993 Base-Backbone interact. energy: -0.189 local terms energy: -129.064386 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -30.443 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: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -354.903139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.903139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.404241 (E_RNA) where: Base-Base interactions energy: -231.492 where: short stacking energy: -98.139 Base-Backbone interact. energy: -0.640 local terms energy: -123.272499 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -347.273557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.273557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.301335 (E_RNA) where: Base-Base interactions energy: -233.674 where: short stacking energy: -102.482 Base-Backbone interact. energy: -0.481 local terms energy: -113.146615 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -22.654 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: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -337.124150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.124150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.992968 (E_RNA) where: Base-Base interactions energy: -226.297 where: short stacking energy: -94.542 Base-Backbone interact. energy: 0.943 local terms energy: -112.639823 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -340.661621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.661621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.394426 (E_RNA) where: Base-Base interactions energy: -235.613 where: short stacking energy: -105.571 Base-Backbone interact. energy: -0.333 local terms energy: -105.448624 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -23.153 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: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -441.412239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.412239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.558733 (E_RNA) where: Base-Base interactions energy: -301.383 where: short stacking energy: -136.437 Base-Backbone interact. energy: -0.284 local terms energy: -139.891558 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -35.313 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: 147 Temperature: 0.950000 Total energy: -444.430436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.430436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.851607 (E_RNA) where: Base-Base interactions energy: -300.483 where: short stacking energy: -137.845 Base-Backbone interact. energy: -0.602 local terms energy: -143.766895 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -405.029035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.029035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.330161 (E_RNA) where: Base-Base interactions energy: -269.338 where: short stacking energy: -122.974 Base-Backbone interact. energy: -0.333 local terms energy: -135.659380 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -28.726 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: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -417.612997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.612997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.749022 (E_RNA) where: Base-Base interactions energy: -288.267 where: short stacking energy: -137.085 Base-Backbone interact. energy: -0.275 local terms energy: -129.206101 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -395.902587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.902587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.246684 (E_RNA) where: Base-Base interactions energy: -272.650 where: short stacking energy: -116.526 Base-Backbone interact. energy: -0.354 local terms energy: -123.242596 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -387.135899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.135899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.206302 (E_RNA) where: Base-Base interactions energy: -263.790 where: short stacking energy: -113.812 Base-Backbone interact. energy: -1.179 local terms energy: -122.237072 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -31.880 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: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -370.878404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.878404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.187570 (E_RNA) where: Base-Base interactions energy: -251.964 where: short stacking energy: -97.172 Base-Backbone interact. energy: 1.927 local terms energy: -121.150759 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -341.485792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.485792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.963475 (E_RNA) where: Base-Base interactions energy: -221.630 where: short stacking energy: -91.356 Base-Backbone interact. energy: -0.290 local terms energy: -120.043512 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -339.221733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.221733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.269699 (E_RNA) where: Base-Base interactions energy: -223.995 where: short stacking energy: -99.250 Base-Backbone interact. energy: -0.390 local terms energy: -114.884811 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -24.048 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: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -356.585962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.585962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.842484 (E_RNA) where: Base-Base interactions energy: -244.387 where: short stacking energy: -104.747 Base-Backbone interact. energy: 0.751 local terms energy: -113.206747 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -28.381 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: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -450.202909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.202909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.265987 (E_RNA) where: Base-Base interactions energy: -301.343 where: short stacking energy: -133.276 Base-Backbone interact. energy: -2.424 local terms energy: -146.499501 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -33.858 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: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -441.929152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.929152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.134022 (E_RNA) where: Base-Base interactions energy: -301.290 where: short stacking energy: -120.467 Base-Backbone interact. energy: -0.576 local terms energy: -140.267788 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -436.580224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.580224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.665847 (E_RNA) where: Base-Base interactions energy: -288.296 where: short stacking energy: -129.144 Base-Backbone interact. energy: -0.570 local terms energy: -147.799016 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -42.457 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: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -416.028851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.028851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.357048 (E_RNA) where: Base-Base interactions energy: -280.656 where: short stacking energy: -124.917 Base-Backbone interact. energy: -0.018 local terms energy: -135.683958 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -394.523308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.523308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.632692 (E_RNA) where: Base-Base interactions energy: -265.121 where: short stacking energy: -111.106 Base-Backbone interact. energy: -0.191 local terms energy: -129.321138 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -386.823100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.823100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.997703 (E_RNA) where: Base-Base interactions energy: -262.019 where: short stacking energy: -102.990 Base-Backbone interact. energy: -0.423 local terms energy: -124.555427 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -23.290 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: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -373.961505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.961505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.095232 (E_RNA) where: Base-Base interactions energy: -255.661 where: short stacking energy: -114.962 Base-Backbone interact. energy: -1.262 local terms energy: -117.171847 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -32.629 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: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -355.125943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.125943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.298903 (E_RNA) where: Base-Base interactions energy: -235.738 where: short stacking energy: -104.572 Base-Backbone interact. energy: 1.754 local terms energy: -121.314368 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -25.153 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: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -343.949045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.949045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.101148 (E_RNA) where: Base-Base interactions energy: -230.485 where: short stacking energy: -100.205 Base-Backbone interact. energy: -0.489 local terms energy: -113.126391 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -320.381636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.381636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.840957 (E_RNA) where: Base-Base interactions energy: -212.992 where: short stacking energy: -89.237 Base-Backbone interact. energy: 4.894 local terms energy: -112.742715 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -19.492 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: 149 Temperature: 0.900000 Total energy: -437.552008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.552008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.898528 (E_RNA) where: Base-Base interactions energy: -298.558 where: short stacking energy: -123.743 Base-Backbone interact. energy: -0.828 local terms energy: -138.511882 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -33.280 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: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -464.552839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.552839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.862572 (E_RNA) where: Base-Base interactions energy: -312.475 where: short stacking energy: -145.942 Base-Backbone interact. energy: -0.166 local terms energy: -152.222069 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -432.224238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.224238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.649339 (E_RNA) where: Base-Base interactions energy: -297.123 where: short stacking energy: -126.146 Base-Backbone interact. energy: -0.741 local terms energy: -134.784378 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -410.262553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.262553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.347725 (E_RNA) where: Base-Base interactions energy: -278.792 where: short stacking energy: -125.504 Base-Backbone interact. energy: 0.003 local terms energy: -131.558688 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -32.672 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: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -410.922055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.922055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.999807 (E_RNA) where: Base-Base interactions energy: -281.225 where: short stacking energy: -128.361 Base-Backbone interact. energy: -0.024 local terms energy: -129.751114 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -39.446 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: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -391.152330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.152330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.029241 (E_RNA) where: Base-Base interactions energy: -277.837 where: short stacking energy: -111.758 Base-Backbone interact. energy: 2.636 local terms energy: -116.829013 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -381.669774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.669774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.866374 (E_RNA) where: Base-Base interactions energy: -257.549 where: short stacking energy: -109.724 Base-Backbone interact. energy: -1.628 local terms energy: -122.689460 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -28.634 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -361.680176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.680176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.809355 (E_RNA) where: Base-Base interactions energy: -243.115 where: short stacking energy: -104.798 Base-Backbone interact. energy: -0.064 local terms energy: -118.629792 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -350.185990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.185990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.279325 (E_RNA) where: Base-Base interactions energy: -243.795 where: short stacking energy: -97.159 Base-Backbone interact. energy: -0.374 local terms energy: -106.110738 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -330.698030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.698030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.274559 (E_RNA) where: Base-Base interactions energy: -215.671 where: short stacking energy: -93.328 Base-Backbone interact. energy: -0.054 local terms energy: -115.549839 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -466.400621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.400621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.424729 (E_RNA) where: Base-Base interactions energy: -311.016 where: short stacking energy: -145.455 Base-Backbone interact. energy: -0.365 local terms energy: -155.043565 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -431.112780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.112780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.251133 (E_RNA) where: Base-Base interactions energy: -286.884 where: short stacking energy: -121.749 Base-Backbone interact. energy: -1.226 local terms energy: -143.140791 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -447.470887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.470887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.737588 (E_RNA) where: Base-Base interactions energy: -304.603 where: short stacking energy: -130.591 Base-Backbone interact. energy: 0.106 local terms energy: -143.240359 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -397.853560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.853560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.133849 (E_RNA) where: Base-Base interactions energy: -263.002 where: short stacking energy: -124.498 Base-Backbone interact. energy: -1.204 local terms energy: -133.927531 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -35.332 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: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -405.058510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.058510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.312640 (E_RNA) where: Base-Base interactions energy: -271.736 where: short stacking energy: -117.340 Base-Backbone interact. energy: -0.362 local terms energy: -133.214731 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -34.933 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: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -369.562015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.562015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.673921 (E_RNA) where: Base-Base interactions energy: -242.507 where: short stacking energy: -114.877 Base-Backbone interact. energy: -0.017 local terms energy: -127.149996 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -368.986640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.986640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.566720 (E_RNA) where: Base-Base interactions energy: -250.638 where: short stacking energy: -106.824 Base-Backbone interact. energy: -0.860 local terms energy: -118.069322 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -373.989769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.989769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.214720 (E_RNA) where: Base-Base interactions energy: -250.004 where: short stacking energy: -109.926 Base-Backbone interact. energy: -0.890 local terms energy: -123.320371 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -333.151877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.151877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.357188 (E_RNA) where: Base-Base interactions energy: -220.778 where: short stacking energy: -93.911 Base-Backbone interact. energy: -0.523 local terms energy: -112.056714 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -18.626 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: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -328.744018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.744018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.935227 (E_RNA) where: Base-Base interactions energy: -216.983 where: short stacking energy: -85.038 Base-Backbone interact. energy: 3.674 local terms energy: -115.626220 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -20.418 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: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -467.380022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.380022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.498867 (E_RNA) where: Base-Base interactions energy: -315.240 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.391 local terms energy: -151.868222 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -449.856667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.856667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.114860 (E_RNA) where: Base-Base interactions energy: -308.577 where: short stacking energy: -131.479 Base-Backbone interact. energy: -0.262 local terms energy: -141.275334 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -415.510111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.510111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.841913 (E_RNA) where: Base-Base interactions energy: -279.812 where: short stacking energy: -122.444 Base-Backbone interact. energy: -0.628 local terms energy: -135.402562 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -413.391052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.391052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.514183 (E_RNA) where: Base-Base interactions energy: -286.721 where: short stacking energy: -125.359 Base-Backbone interact. energy: -0.840 local terms energy: -125.953905 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -34.600 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: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -377.063762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.063762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.190569 (E_RNA) where: Base-Base interactions energy: -264.566 where: short stacking energy: -125.729 Base-Backbone interact. energy: -0.100 local terms energy: -112.523914 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -385.265516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.265516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.684170 (E_RNA) where: Base-Base interactions energy: -278.927 where: short stacking energy: -108.822 Base-Backbone interact. energy: -1.406 local terms energy: -105.350805 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -31.183 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: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -374.796905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.796905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.989419 (E_RNA) where: Base-Base interactions energy: -258.275 where: short stacking energy: -114.576 Base-Backbone interact. energy: -0.819 local terms energy: -115.895727 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -348.635390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.635390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.940533 (E_RNA) where: Base-Base interactions energy: -227.348 where: short stacking energy: -94.297 Base-Backbone interact. energy: -0.498 local terms energy: -121.094743 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -340.178948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.178948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.380425 (E_RNA) where: Base-Base interactions energy: -228.994 where: short stacking energy: -96.357 Base-Backbone interact. energy: -0.317 local terms energy: -111.069993 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -22.651 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: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -320.350139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.350139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.996554 (E_RNA) where: Base-Base interactions energy: -231.459 where: short stacking energy: -104.328 Base-Backbone interact. energy: 0.663 local terms energy: -90.201148 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -469.138255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.138255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.207439 (E_RNA) where: Base-Base interactions energy: -320.389 where: short stacking energy: -137.890 Base-Backbone interact. energy: -0.347 local terms energy: -148.471554 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -450.097020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.097020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.594902 (E_RNA) where: Base-Base interactions energy: -306.326 where: short stacking energy: -125.120 Base-Backbone interact. energy: 0.222 local terms energy: -144.490916 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -412.896619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.896619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.995223 (E_RNA) where: Base-Base interactions energy: -273.660 where: short stacking energy: -124.562 Base-Backbone interact. energy: -0.284 local terms energy: -139.050831 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -385.842304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.842304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.259068 (E_RNA) where: Base-Base interactions energy: -253.610 where: short stacking energy: -116.966 Base-Backbone interact. energy: 1.936 local terms energy: -134.585087 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -404.263303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.263303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.346866 (E_RNA) where: Base-Base interactions energy: -271.775 where: short stacking energy: -125.609 Base-Backbone interact. energy: -1.328 local terms energy: -131.243812 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -375.041633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.041633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.218805 (E_RNA) where: Base-Base interactions energy: -240.227 where: short stacking energy: -102.766 Base-Backbone interact. energy: -0.232 local terms energy: -134.759405 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -27.827 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: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -351.533043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.533043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.893558 (E_RNA) where: Base-Base interactions energy: -228.772 where: short stacking energy: -101.714 Base-Backbone interact. energy: -0.156 local terms energy: -122.966237 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -23.191 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: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -371.100188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.100188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.493216 (E_RNA) where: Base-Base interactions energy: -266.647 where: short stacking energy: -109.846 Base-Backbone interact. energy: -0.673 local terms energy: -104.173001 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -342.123399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.123399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.575199 (E_RNA) where: Base-Base interactions energy: -233.451 where: short stacking energy: -102.999 Base-Backbone interact. energy: -0.968 local terms energy: -108.156258 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -24.071 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: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -324.302720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.302720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.971617 (E_RNA) where: Base-Base interactions energy: -203.637 where: short stacking energy: -97.411 Base-Backbone interact. energy: -0.295 local terms energy: -121.039311 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -22.921 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: 153 Temperature: 0.900000 Total energy: -477.689116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.689116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.721168 (E_RNA) where: Base-Base interactions energy: -323.524 where: short stacking energy: -144.195 Base-Backbone interact. energy: 0.614 local terms energy: -154.811110 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -463.365700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.365700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.520489 (E_RNA) where: Base-Base interactions energy: -314.319 where: short stacking energy: -128.857 Base-Backbone interact. energy: -0.463 local terms energy: -148.738395 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -36.712 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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -419.338924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.338924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.400423 (E_RNA) where: Base-Base interactions energy: -278.803 where: short stacking energy: -126.024 Base-Backbone interact. energy: -0.310 local terms energy: -140.287194 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -35.477 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: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -393.322343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.322343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.696311 (E_RNA) where: Base-Base interactions energy: -259.129 where: short stacking energy: -113.101 Base-Backbone interact. energy: -0.119 local terms energy: -134.448140 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -396.631313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.631313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.864123 (E_RNA) where: Base-Base interactions energy: -261.500 where: short stacking energy: -113.732 Base-Backbone interact. energy: -1.013 local terms energy: -134.351081 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -32.381 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: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -380.196557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.196557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.312089 (E_RNA) where: Base-Base interactions energy: -261.134 where: short stacking energy: -115.915 Base-Backbone interact. energy: -0.229 local terms energy: -118.948755 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -31.224 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: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -350.391674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.391674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.603159 (E_RNA) where: Base-Base interactions energy: -229.009 where: short stacking energy: -105.804 Base-Backbone interact. energy: -0.302 local terms energy: -121.291617 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -26.095 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: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -363.041478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.041478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.515964 (E_RNA) where: Base-Base interactions energy: -258.525 where: short stacking energy: -115.961 Base-Backbone interact. energy: 0.481 local terms energy: -105.471538 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -34.806 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: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -340.117111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.117111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.171201 (E_RNA) where: Base-Base interactions energy: -233.812 where: short stacking energy: -86.298 Base-Backbone interact. energy: -0.114 local terms energy: -106.245005 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -15.047 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: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -351.511345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.511345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.135499 (E_RNA) where: Base-Base interactions energy: -240.751 where: short stacking energy: -103.804 Base-Backbone interact. energy: -0.362 local terms energy: -111.022979 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -453.653247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.653247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.961898 (E_RNA) where: Base-Base interactions energy: -314.199 where: short stacking energy: -127.291 Base-Backbone interact. energy: 0.324 local terms energy: -140.086633 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -439.742692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.742692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.055132 (E_RNA) where: Base-Base interactions energy: -295.773 where: short stacking energy: -132.883 Base-Backbone interact. energy: 0.215 local terms energy: -144.497495 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -419.109548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.109548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.469333 (E_RNA) where: Base-Base interactions energy: -284.400 where: short stacking energy: -133.725 Base-Backbone interact. energy: -0.360 local terms energy: -134.709461 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -430.933629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.933629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.086072 (E_RNA) where: Base-Base interactions energy: -290.567 where: short stacking energy: -131.264 Base-Backbone interact. energy: -0.155 local terms energy: -140.364215 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -34.508 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: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -396.329348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.329348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.775192 (E_RNA) where: Base-Base interactions energy: -265.566 where: short stacking energy: -120.970 Base-Backbone interact. energy: -0.846 local terms energy: -130.362942 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -394.746929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.746929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.850801 (E_RNA) where: Base-Base interactions energy: -273.669 where: short stacking energy: -124.764 Base-Backbone interact. energy: -0.843 local terms energy: -120.338764 where: bonds (distance) C4'-P energy: -8.220 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -382.713273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.713273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.128698 (E_RNA) where: Base-Base interactions energy: -256.725 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.205 local terms energy: -126.198542 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -33.531 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: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -361.387641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.387641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.932955 (E_RNA) where: Base-Base interactions energy: -249.940 where: short stacking energy: -110.847 Base-Backbone interact. energy: -1.056 local terms energy: -110.936618 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -340.451604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.451604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.060422 (E_RNA) where: Base-Base interactions energy: -227.820 where: short stacking energy: -106.970 Base-Backbone interact. energy: -0.866 local terms energy: -112.373679 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -27.567 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: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -322.327627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.327627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.858033 (E_RNA) where: Base-Base interactions energy: -218.420 where: short stacking energy: -87.852 Base-Backbone interact. energy: -0.351 local terms energy: -104.087817 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -444.038562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.038562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.458646 (E_RNA) where: Base-Base interactions energy: -304.930 where: short stacking energy: -123.441 Base-Backbone interact. energy: 0.645 local terms energy: -140.172994 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -37.201 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: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -442.851319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.851319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.871147 (E_RNA) where: Base-Base interactions energy: -293.231 where: short stacking energy: -134.914 Base-Backbone interact. energy: -0.338 local terms energy: -149.301964 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -431.718913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.718913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.908652 (E_RNA) where: Base-Base interactions energy: -295.030 where: short stacking energy: -136.961 Base-Backbone interact. energy: -0.625 local terms energy: -136.253711 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -39.231 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: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -408.323216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.323216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.398188 (E_RNA) where: Base-Base interactions energy: -276.650 where: short stacking energy: -128.041 Base-Backbone interact. energy: -0.170 local terms energy: -131.578688 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -33.313 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: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -407.020472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.020472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.371764 (E_RNA) where: Base-Base interactions energy: -279.571 where: short stacking energy: -126.777 Base-Backbone interact. energy: -0.266 local terms energy: -127.534557 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -33.970 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -370.703315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.703315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.939225 (E_RNA) where: Base-Base interactions energy: -241.622 where: short stacking energy: -107.473 Base-Backbone interact. energy: -0.259 local terms energy: -129.058165 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -25.927 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: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -365.156022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.156022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.480087 (E_RNA) where: Base-Base interactions energy: -247.482 where: short stacking energy: -102.045 Base-Backbone interact. energy: -1.809 local terms energy: -116.189314 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -345.351043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.351043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.659278 (E_RNA) where: Base-Base interactions energy: -228.530 where: short stacking energy: -103.528 Base-Backbone interact. energy: -0.014 local terms energy: -117.115944 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -332.288198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.288198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.443174 (E_RNA) where: Base-Base interactions energy: -230.839 where: short stacking energy: -99.634 Base-Backbone interact. energy: -0.723 local terms energy: -100.881529 where: bonds (distance) C4'-P energy: -9.541 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -20.073 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -319.886910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.886910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.541442 (E_RNA) where: Base-Base interactions energy: -217.376 where: short stacking energy: -81.210 Base-Backbone interact. energy: -0.463 local terms energy: -102.702981 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -21.676 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: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -452.195078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.195078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.237614 (E_RNA) where: Base-Base interactions energy: -304.061 where: short stacking energy: -128.933 Base-Backbone interact. energy: -0.472 local terms energy: -147.703854 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -435.196612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.196612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.393146 (E_RNA) where: Base-Base interactions energy: -288.221 where: short stacking energy: -132.040 Base-Backbone interact. energy: -0.877 local terms energy: -146.295293 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -41.228 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: 156 Temperature: 1.000000 Total energy: -443.897077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.897077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.008895 (E_RNA) where: Base-Base interactions energy: -296.072 where: short stacking energy: -132.424 Base-Backbone interact. energy: 0.295 local terms energy: -148.231516 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -40.523 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: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -413.075765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.075765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.235838 (E_RNA) where: Base-Base interactions energy: -274.950 where: short stacking energy: -121.397 Base-Backbone interact. energy: -0.044 local terms energy: -138.242487 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -384.367696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.367696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.523713 (E_RNA) where: Base-Base interactions energy: -254.932 where: short stacking energy: -117.635 Base-Backbone interact. energy: -0.294 local terms energy: -129.298098 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -383.778634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.778634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.871385 (E_RNA) where: Base-Base interactions energy: -250.924 where: short stacking energy: -116.141 Base-Backbone interact. energy: -0.150 local terms energy: -132.797331 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -355.583686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.583686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.755156 (E_RNA) where: Base-Base interactions energy: -251.996 where: short stacking energy: -107.358 Base-Backbone interact. energy: -0.158 local terms energy: -103.600695 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -21.377 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: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -356.402845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.402845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.860107 (E_RNA) where: Base-Base interactions energy: -243.174 where: short stacking energy: -103.492 Base-Backbone interact. energy: -0.402 local terms energy: -113.284419 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -329.435235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.435235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.165777 (E_RNA) where: Base-Base interactions energy: -223.188 where: short stacking energy: -87.776 Base-Backbone interact. energy: -0.237 local terms energy: -106.740848 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -315.814559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.814559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.667589 (E_RNA) where: Base-Base interactions energy: -219.261 where: short stacking energy: -93.803 Base-Backbone interact. energy: -0.149 local terms energy: -97.257889 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -20.298 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: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -463.215874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.215874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.216626 (E_RNA) where: Base-Base interactions energy: -317.460 where: short stacking energy: -128.784 Base-Backbone interact. energy: -0.512 local terms energy: -145.244382 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -456.286555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.286555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.764781 (E_RNA) where: Base-Base interactions energy: -309.755 where: short stacking energy: -139.104 Base-Backbone interact. energy: -1.192 local terms energy: -145.818341 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -409.525607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.525607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.550216 (E_RNA) where: Base-Base interactions energy: -275.529 where: short stacking energy: -124.390 Base-Backbone interact. energy: -0.298 local terms energy: -133.723122 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -405.079194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.079194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.331273 (E_RNA) where: Base-Base interactions energy: -271.421 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.510 local terms energy: -133.399356 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -370.944166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.944166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.206126 (E_RNA) where: Base-Base interactions energy: -242.701 where: short stacking energy: -105.939 Base-Backbone interact. energy: -0.182 local terms energy: -128.323692 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -29.295 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: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -396.650271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.650271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.793278 (E_RNA) where: Base-Base interactions energy: -265.225 where: short stacking energy: -119.228 Base-Backbone interact. energy: 0.043 local terms energy: -131.611024 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -30.997 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: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -360.909405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.909405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.460853 (E_RNA) where: Base-Base interactions energy: -244.951 where: short stacking energy: -108.138 Base-Backbone interact. energy: -0.449 local terms energy: -116.060713 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -367.647043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.647043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.930761 (E_RNA) where: Base-Base interactions energy: -256.566 where: short stacking energy: -107.820 Base-Backbone interact. energy: 0.550 local terms energy: -111.914955 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -326.750457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.750457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.065840 (E_RNA) where: Base-Base interactions energy: -214.843 where: short stacking energy: -96.380 Base-Backbone interact. energy: -0.958 local terms energy: -111.265152 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -322.528479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.528479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.822069 (E_RNA) where: Base-Base interactions energy: -230.162 where: short stacking energy: -105.533 Base-Backbone interact. energy: -0.559 local terms energy: -92.100822 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -21.382 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: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -464.176426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.176426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.594963 (E_RNA) where: Base-Base interactions energy: -308.998 where: short stacking energy: -137.217 Base-Backbone interact. energy: -0.840 local terms energy: -154.757019 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -37.232 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: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -458.972793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.972793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.134786 (E_RNA) where: Base-Base interactions energy: -309.620 where: short stacking energy: -142.188 Base-Backbone interact. energy: 0.153 local terms energy: -149.668118 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -433.311228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.311228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.330264 (E_RNA) where: Base-Base interactions energy: -288.873 where: short stacking energy: -134.857 Base-Backbone interact. energy: -0.076 local terms energy: -144.381640 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -410.299966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.299966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.374292 (E_RNA) where: Base-Base interactions energy: -277.203 where: short stacking energy: -125.423 Base-Backbone interact. energy: -0.601 local terms energy: -132.570140 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -392.930017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.930017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.083716 (E_RNA) where: Base-Base interactions energy: -260.525 where: short stacking energy: -118.935 Base-Backbone interact. energy: 0.290 local terms energy: -132.849360 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -36.290 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: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -370.878052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.878052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.206672 (E_RNA) where: Base-Base interactions energy: -247.045 where: short stacking energy: -114.268 Base-Backbone interact. energy: -0.246 local terms energy: -123.915737 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -27.108 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: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -379.004656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.004656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.394047 (E_RNA) where: Base-Base interactions energy: -246.704 where: short stacking energy: -119.899 Base-Backbone interact. energy: -0.054 local terms energy: -132.636057 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -368.378028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.378028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.515990 (E_RNA) where: Base-Base interactions energy: -247.267 where: short stacking energy: -100.566 Base-Backbone interact. energy: -0.240 local terms energy: -121.009557 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -30.437 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: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -324.523901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.523901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.686486 (E_RNA) where: Base-Base interactions energy: -215.258 where: short stacking energy: -80.392 Base-Backbone interact. energy: -0.606 local terms energy: -108.822369 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -332.305239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.305239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.470496 (E_RNA) where: Base-Base interactions energy: -218.213 where: short stacking energy: -83.165 Base-Backbone interact. energy: -0.799 local terms energy: -113.458831 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -460.617661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.617661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.824148 (E_RNA) where: Base-Base interactions energy: -312.371 where: short stacking energy: -133.340 Base-Backbone interact. energy: -1.465 local terms energy: -146.988023 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -37.569 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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -429.451265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.451265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.634594 (E_RNA) where: Base-Base interactions energy: -291.903 where: short stacking energy: -130.851 Base-Backbone interact. energy: -0.147 local terms energy: -137.584991 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -442.060033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.060033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.060033 (E_RNA) where: Base-Base interactions energy: -301.043 where: short stacking energy: -140.462 Base-Backbone interact. energy: 0.737 local terms energy: -141.753506 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -408.063262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.063262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.290061 (E_RNA) where: Base-Base interactions energy: -273.033 where: short stacking energy: -123.695 Base-Backbone interact. energy: -0.144 local terms energy: -135.113473 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -400.917576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.917576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.197292 (E_RNA) where: Base-Base interactions energy: -276.054 where: short stacking energy: -118.973 Base-Backbone interact. energy: -0.138 local terms energy: -125.005355 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -30.888 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -372.707687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.707687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.840364 (E_RNA) where: Base-Base interactions energy: -243.358 where: short stacking energy: -109.246 Base-Backbone interact. energy: -0.014 local terms energy: -129.468818 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -26.687 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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -383.243113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.243113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.567873 (E_RNA) where: Base-Base interactions energy: -253.644 where: short stacking energy: -114.649 Base-Backbone interact. energy: -1.041 local terms energy: -128.882705 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -36.687 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: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -347.652024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.652024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.835371 (E_RNA) where: Base-Base interactions energy: -236.633 where: short stacking energy: -103.625 Base-Backbone interact. energy: -0.558 local terms energy: -110.644281 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -25.564 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: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -354.118381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.118381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.327338 (E_RNA) where: Base-Base interactions energy: -241.217 where: short stacking energy: -107.556 Base-Backbone interact. energy: -0.566 local terms energy: -112.544788 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -29.543 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: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -333.482918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.482918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.557519 (E_RNA) where: Base-Base interactions energy: -219.321 where: short stacking energy: -95.881 Base-Backbone interact. energy: -1.044 local terms energy: -113.192583 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -461.349776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.349776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.757750 (E_RNA) where: Base-Base interactions energy: -321.833 where: short stacking energy: -128.352 Base-Backbone interact. energy: -1.178 local terms energy: -138.747257 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -427.127690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.127690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.168097 (E_RNA) where: Base-Base interactions energy: -283.976 where: short stacking energy: -119.049 Base-Backbone interact. energy: -0.665 local terms energy: -142.526851 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -431.259987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.259987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.490817 (E_RNA) where: Base-Base interactions energy: -292.205 where: short stacking energy: -122.998 Base-Backbone interact. energy: -1.178 local terms energy: -138.107309 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -33.877 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: 160 Temperature: 1.050000 Total energy: -429.445006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.445006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.671403 (E_RNA) where: Base-Base interactions energy: -291.909 where: short stacking energy: -123.167 Base-Backbone interact. energy: -0.447 local terms energy: -137.316162 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -383.736458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.736458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.953720 (E_RNA) where: Base-Base interactions energy: -254.032 where: short stacking energy: -117.346 Base-Backbone interact. energy: 0.195 local terms energy: -130.116497 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -403.350381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.350381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.812849 (E_RNA) where: Base-Base interactions energy: -279.110 where: short stacking energy: -128.951 Base-Backbone interact. energy: 1.284 local terms energy: -125.987021 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -367.468460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.468460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.985766 (E_RNA) where: Base-Base interactions energy: -250.488 where: short stacking energy: -113.327 Base-Backbone interact. energy: -0.297 local terms energy: -117.201756 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -343.124179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.124179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.338694 (E_RNA) where: Base-Base interactions energy: -231.555 where: short stacking energy: -101.119 Base-Backbone interact. energy: 0.117 local terms energy: -111.900557 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -21.374 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: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -335.278506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.278506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.820014 (E_RNA) where: Base-Base interactions energy: -235.755 where: short stacking energy: -101.517 Base-Backbone interact. energy: 0.633 local terms energy: -100.697564 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -24.783 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: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -336.234903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.234903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.540464 (E_RNA) where: Base-Base interactions energy: -233.716 where: short stacking energy: -93.565 Base-Backbone interact. energy: -0.690 local terms energy: -102.134538 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -27.284 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: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -457.309221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.309221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.443854 (E_RNA) where: Base-Base interactions energy: -307.826 where: short stacking energy: -128.482 Base-Backbone interact. energy: -0.417 local terms energy: -149.201218 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -34.068 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: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -429.362260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.362260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.555462 (E_RNA) where: Base-Base interactions energy: -281.272 where: short stacking energy: -123.597 Base-Backbone interact. energy: -1.185 local terms energy: -147.099077 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -40.825 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: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -421.377136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.377136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.460802 (E_RNA) where: Base-Base interactions energy: -279.993 where: short stacking energy: -129.929 Base-Backbone interact. energy: -0.096 local terms energy: -141.371614 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -423.128190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.128190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.610564 (E_RNA) where: Base-Base interactions energy: -292.505 where: short stacking energy: -133.919 Base-Backbone interact. energy: -0.640 local terms energy: -130.465417 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -376.942393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.942393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.193813 (E_RNA) where: Base-Base interactions energy: -253.791 where: short stacking energy: -117.836 Base-Backbone interact. energy: 0.328 local terms energy: -123.731218 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -31.732 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: 161 Temperature: 1.150000 Total energy: -397.512815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.512815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.674307 (E_RNA) where: Base-Base interactions energy: -263.911 where: short stacking energy: -117.596 Base-Backbone interact. energy: -0.275 local terms energy: -133.488272 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -368.848158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.848158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.188616 (E_RNA) where: Base-Base interactions energy: -251.466 where: short stacking energy: -106.974 Base-Backbone interact. energy: -0.497 local terms energy: -117.226204 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -25.454 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: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -365.171597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.171597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.442814 (E_RNA) where: Base-Base interactions energy: -246.105 where: short stacking energy: -105.137 Base-Backbone interact. energy: -0.766 local terms energy: -118.572088 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -356.755881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.755881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.539183 (E_RNA) where: Base-Base interactions energy: -230.829 where: short stacking energy: -101.976 Base-Backbone interact. energy: -0.879 local terms energy: -125.831197 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -29.025 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: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -338.923586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.923586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.314906 (E_RNA) where: Base-Base interactions energy: -229.502 where: short stacking energy: -102.764 Base-Backbone interact. energy: 2.017 local terms energy: -111.829332 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -30.356 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: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -451.692402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.692402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.845276 (E_RNA) where: Base-Base interactions energy: -307.115 where: short stacking energy: -141.771 Base-Backbone interact. energy: -2.023 local terms energy: -142.707004 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -40.141 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: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -449.590905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.590905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.617803 (E_RNA) where: Base-Base interactions energy: -309.841 where: short stacking energy: -131.530 Base-Backbone interact. energy: -0.343 local terms energy: -139.433159 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -426.500054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.500054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.597919 (E_RNA) where: Base-Base interactions energy: -284.741 where: short stacking energy: -123.299 Base-Backbone interact. energy: 0.465 local terms energy: -142.321682 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -35.228 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: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -428.185727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.185727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.398887 (E_RNA) where: Base-Base interactions energy: -286.029 where: short stacking energy: -129.131 Base-Backbone interact. energy: 1.782 local terms energy: -144.151489 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -413.284136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.284136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.636053 (E_RNA) where: Base-Base interactions energy: -288.942 where: short stacking energy: -130.242 Base-Backbone interact. energy: 0.583 local terms energy: -125.277295 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -367.103966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.103966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.741639 (E_RNA) where: Base-Base interactions energy: -253.409 where: short stacking energy: -118.599 Base-Backbone interact. energy: -1.771 local terms energy: -112.561575 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -29.261 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: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -394.743161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.743161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.788184 (E_RNA) where: Base-Base interactions energy: -271.092 where: short stacking energy: -118.537 Base-Backbone interact. energy: 0.875 local terms energy: -124.571201 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -30.656 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: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -369.018129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.018129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.906500 (E_RNA) where: Base-Base interactions energy: -249.395 where: short stacking energy: -107.353 Base-Backbone interact. energy: 0.590 local terms energy: -121.101911 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -352.937225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.937225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.164567 (E_RNA) where: Base-Base interactions energy: -240.619 where: short stacking energy: -96.132 Base-Backbone interact. energy: -0.095 local terms energy: -112.450669 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -332.016231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.016231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.238609 (E_RNA) where: Base-Base interactions energy: -209.421 where: short stacking energy: -93.443 Base-Backbone interact. energy: -0.641 local terms energy: -122.176083 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -446.335623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.335623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.496763 (E_RNA) where: Base-Base interactions energy: -301.472 where: short stacking energy: -139.177 Base-Backbone interact. energy: -3.840 local terms energy: -141.184807 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -453.173646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.173646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.736527 (E_RNA) where: Base-Base interactions energy: -307.406 where: short stacking energy: -126.214 Base-Backbone interact. energy: -0.184 local terms energy: -146.146484 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -416.767066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.767066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.883688 (E_RNA) where: Base-Base interactions energy: -277.524 where: short stacking energy: -126.061 Base-Backbone interact. energy: -0.128 local terms energy: -139.231054 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -415.677895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.677895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.104088 (E_RNA) where: Base-Base interactions energy: -283.891 where: short stacking energy: -135.655 Base-Backbone interact. energy: -0.242 local terms energy: -131.971266 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -406.586455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.586455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.608633 (E_RNA) where: Base-Base interactions energy: -272.936 where: short stacking energy: -124.032 Base-Backbone interact. energy: -0.443 local terms energy: -133.229201 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -378.602657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.602657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.345130 (E_RNA) where: Base-Base interactions energy: -257.104 where: short stacking energy: -118.993 Base-Backbone interact. energy: -0.616 local terms energy: -121.624679 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -353.907815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.907815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.364005 (E_RNA) where: Base-Base interactions energy: -235.806 where: short stacking energy: -97.341 Base-Backbone interact. energy: -0.292 local terms energy: -118.265156 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -27.052 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: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -349.995170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.995170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.100722 (E_RNA) where: Base-Base interactions energy: -231.359 where: short stacking energy: -96.133 Base-Backbone interact. energy: -1.034 local terms energy: -117.707311 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -28.258 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: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -363.538086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.538086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.877786 (E_RNA) where: Base-Base interactions energy: -238.038 where: short stacking energy: -109.718 Base-Backbone interact. energy: -0.137 local terms energy: -125.703046 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -348.097540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.097540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.174935 (E_RNA) where: Base-Base interactions energy: -238.190 where: short stacking energy: -93.252 Base-Backbone interact. energy: -1.630 local terms energy: -108.354750 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -18.680 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: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -440.953577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.953577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.188524 (E_RNA) where: Base-Base interactions energy: -293.957 where: short stacking energy: -134.427 Base-Backbone interact. energy: -0.272 local terms energy: -146.958868 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -40.270 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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -441.676990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.676990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.704211 (E_RNA) where: Base-Base interactions energy: -303.970 where: short stacking energy: -133.835 Base-Backbone interact. energy: -1.064 local terms energy: -136.670275 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -409.385554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.385554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.572924 (E_RNA) where: Base-Base interactions energy: -273.457 where: short stacking energy: -121.602 Base-Backbone interact. energy: -0.354 local terms energy: -135.761016 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -400.002197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.002197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.509725 (E_RNA) where: Base-Base interactions energy: -264.116 where: short stacking energy: -110.957 Base-Backbone interact. energy: -1.627 local terms energy: -134.766581 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -35.157 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: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -399.848350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.848350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.286046 (E_RNA) where: Base-Base interactions energy: -268.521 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.092 local terms energy: -131.672644 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -379.375304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.375304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.816840 (E_RNA) where: Base-Base interactions energy: -252.144 where: short stacking energy: -108.385 Base-Backbone interact. energy: -0.329 local terms energy: -127.343955 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -27.941 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: 164 Temperature: 1.200000 Total energy: -357.977442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.977442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.259737 (E_RNA) where: Base-Base interactions energy: -252.561 where: short stacking energy: -100.486 Base-Backbone interact. energy: 2.036 local terms energy: -107.733999 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -24.808 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -348.135387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.135387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.448375 (E_RNA) where: Base-Base interactions energy: -242.170 where: short stacking energy: -104.660 Base-Backbone interact. energy: -0.423 local terms energy: -105.855767 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -23.249 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: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -348.647654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.647654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.520055 (E_RNA) where: Base-Base interactions energy: -234.278 where: short stacking energy: -105.914 Base-Backbone interact. energy: 0.377 local terms energy: -115.618590 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -325.786220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.786220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.305830 (E_RNA) where: Base-Base interactions energy: -219.828 where: short stacking energy: -91.552 Base-Backbone interact. energy: -0.458 local terms energy: -106.019912 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -20.310 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: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -444.168939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.168939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.236648 (E_RNA) where: Base-Base interactions energy: -298.178 where: short stacking energy: -134.257 Base-Backbone interact. energy: -0.026 local terms energy: -146.033115 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -453.539652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.539652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.757816 (E_RNA) where: Base-Base interactions energy: -312.355 where: short stacking energy: -137.641 Base-Backbone interact. energy: -1.183 local terms energy: -140.220144 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -410.984370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.984370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.249916 (E_RNA) where: Base-Base interactions energy: -264.350 where: short stacking energy: -121.439 Base-Backbone interact. energy: -1.263 local terms energy: -145.636256 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -399.059785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.059785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.090420 (E_RNA) where: Base-Base interactions energy: -267.819 where: short stacking energy: -106.418 Base-Backbone interact. energy: -0.615 local terms energy: -130.655929 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -31.340 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: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -383.270272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.270272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.342959 (E_RNA) where: Base-Base interactions energy: -266.943 where: short stacking energy: -118.297 Base-Backbone interact. energy: -0.177 local terms energy: -116.223113 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -29.185 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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -354.319918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.319918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.447675 (E_RNA) where: Base-Base interactions energy: -243.579 where: short stacking energy: -97.837 Base-Backbone interact. energy: -0.974 local terms energy: -109.894396 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -23.905 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: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -374.302682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.302682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.864010 (E_RNA) where: Base-Base interactions energy: -241.048 where: short stacking energy: -106.623 Base-Backbone interact. energy: -0.419 local terms energy: -134.397720 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -363.253739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.253739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.673743 (E_RNA) where: Base-Base interactions energy: -247.887 where: short stacking energy: -117.818 Base-Backbone interact. energy: -0.089 local terms energy: -115.698220 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -347.249956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.249956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.697837 (E_RNA) where: Base-Base interactions energy: -224.681 where: short stacking energy: -97.457 Base-Backbone interact. energy: -0.570 local terms energy: -122.446564 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -320.006876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.006876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.435265 (E_RNA) where: Base-Base interactions energy: -202.444 where: short stacking energy: -83.646 Base-Backbone interact. energy: 0.737 local terms energy: -118.728163 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -458.657328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.657328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.810707 (E_RNA) where: Base-Base interactions energy: -318.232 where: short stacking energy: -128.979 Base-Backbone interact. energy: -0.632 local terms energy: -139.946336 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -34.100 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -456.306983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.306983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.391841 (E_RNA) where: Base-Base interactions energy: -308.799 where: short stacking energy: -142.809 Base-Backbone interact. energy: 0.512 local terms energy: -148.104737 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -39.548 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -423.732835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.732835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.982303 (E_RNA) where: Base-Base interactions energy: -286.589 where: short stacking energy: -128.589 Base-Backbone interact. energy: 0.096 local terms energy: -137.489002 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -32.602 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: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -415.410999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.410999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.558198 (E_RNA) where: Base-Base interactions energy: -283.201 where: short stacking energy: -124.768 Base-Backbone interact. energy: -0.154 local terms energy: -132.203684 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -396.919110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.919110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.965789 (E_RNA) where: Base-Base interactions energy: -263.537 where: short stacking energy: -109.188 Base-Backbone interact. energy: -0.122 local terms energy: -133.306469 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -368.598596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.598596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.890619 (E_RNA) where: Base-Base interactions energy: -253.068 where: short stacking energy: -114.518 Base-Backbone interact. energy: -0.353 local terms energy: -115.469159 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -389.913727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.913727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.049833 (E_RNA) where: Base-Base interactions energy: -260.099 where: short stacking energy: -120.203 Base-Backbone interact. energy: -0.173 local terms energy: -129.777297 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -353.091001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.091001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.399518 (E_RNA) where: Base-Base interactions energy: -237.590 where: short stacking energy: -106.402 Base-Backbone interact. energy: 2.650 local terms energy: -118.459139 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -357.617620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.617620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.767752 (E_RNA) where: Base-Base interactions energy: -234.219 where: short stacking energy: -99.732 Base-Backbone interact. energy: -0.481 local terms energy: -123.067947 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -313.083370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.083370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.507879 (E_RNA) where: Base-Base interactions energy: -212.032 where: short stacking energy: -83.282 Base-Backbone interact. energy: -1.580 local terms energy: -99.895884 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -16.136 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -454.190571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.190571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.359246 (E_RNA) where: Base-Base interactions energy: -308.473 where: short stacking energy: -122.554 Base-Backbone interact. energy: -0.022 local terms energy: -145.863981 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -35.991 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: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -443.494514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.494514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.650640 (E_RNA) where: Base-Base interactions energy: -302.792 where: short stacking energy: -133.803 Base-Backbone interact. energy: 0.371 local terms energy: -141.229857 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -35.654 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: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -428.734499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.734499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.990956 (E_RNA) where: Base-Base interactions energy: -289.491 where: short stacking energy: -129.868 Base-Backbone interact. energy: 0.639 local terms energy: -140.139088 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -37.972 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: 167 Temperature: 1.050000 Total energy: -419.290411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.290411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.313279 (E_RNA) where: Base-Base interactions energy: -281.347 where: short stacking energy: -123.801 Base-Backbone interact. energy: 0.114 local terms energy: -138.080026 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -29.528 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: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -400.147230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.147230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.556053 (E_RNA) where: Base-Base interactions energy: -273.583 where: short stacking energy: -121.604 Base-Backbone interact. energy: 0.541 local terms energy: -127.513669 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -35.108 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: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -410.056807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.056807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.124586 (E_RNA) where: Base-Base interactions energy: -265.260 where: short stacking energy: -124.095 Base-Backbone interact. energy: -0.489 local terms energy: -144.375869 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -38.693 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: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -349.509820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.509820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.772055 (E_RNA) where: Base-Base interactions energy: -227.886 where: short stacking energy: -98.853 Base-Backbone interact. energy: -0.850 local terms energy: -121.035843 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -339.393311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.393311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.565424 (E_RNA) where: Base-Base interactions energy: -240.385 where: short stacking energy: -100.910 Base-Backbone interact. energy: -0.126 local terms energy: -99.054492 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -21.065 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: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -351.506955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.506955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.972019 (E_RNA) where: Base-Base interactions energy: -236.220 where: short stacking energy: -107.340 Base-Backbone interact. energy: -0.684 local terms energy: -115.067778 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -24.298 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: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -334.051416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.051416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.702031 (E_RNA) where: Base-Base interactions energy: -225.515 where: short stacking energy: -93.907 Base-Backbone interact. energy: -0.527 local terms energy: -108.659853 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -25.751 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: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -469.741664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.741664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.821404 (E_RNA) where: Base-Base interactions energy: -317.929 where: short stacking energy: -143.283 Base-Backbone interact. energy: 0.389 local terms energy: -152.281454 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -40.394 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: 168 Temperature: 0.950000 Total energy: -435.558335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.558335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.753473 (E_RNA) where: Base-Base interactions energy: -289.521 where: short stacking energy: -128.917 Base-Backbone interact. energy: -0.902 local terms energy: -145.331013 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -424.244216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.244216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.262399 (E_RNA) where: Base-Base interactions energy: -281.157 where: short stacking energy: -125.022 Base-Backbone interact. energy: -0.545 local terms energy: -142.560591 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -36.616 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: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -402.691865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.691865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.729577 (E_RNA) where: Base-Base interactions energy: -276.468 where: short stacking energy: -125.694 Base-Backbone interact. energy: -0.134 local terms energy: -126.128287 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -396.548919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.548919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.649133 (E_RNA) where: Base-Base interactions energy: -267.015 where: short stacking energy: -114.607 Base-Backbone interact. energy: -0.276 local terms energy: -129.357368 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -379.340625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.340625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.609051 (E_RNA) where: Base-Base interactions energy: -260.681 where: short stacking energy: -107.119 Base-Backbone interact. energy: 0.624 local terms energy: -119.551513 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -27.456 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: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -350.037073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.037073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.743202 (E_RNA) where: Base-Base interactions energy: -235.584 where: short stacking energy: -104.586 Base-Backbone interact. energy: -0.820 local terms energy: -114.339492 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -341.169081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.169081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.738726 (E_RNA) where: Base-Base interactions energy: -230.333 where: short stacking energy: -104.099 Base-Backbone interact. energy: -0.379 local terms energy: -111.027310 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -347.540716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.540716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.636159 (E_RNA) where: Base-Base interactions energy: -236.413 where: short stacking energy: -100.432 Base-Backbone interact. energy: -0.778 local terms energy: -110.444959 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -26.933 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: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -330.595510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.595510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.250530 (E_RNA) where: Base-Base interactions energy: -220.357 where: short stacking energy: -99.573 Base-Backbone interact. energy: -0.542 local terms energy: -110.351417 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -26.393 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: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -466.384939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.384939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.441124 (E_RNA) where: Base-Base interactions energy: -313.698 where: short stacking energy: -121.427 Base-Backbone interact. energy: -0.872 local terms energy: -151.871162 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -38.890 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: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -444.023276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.023276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.331734 (E_RNA) where: Base-Base interactions energy: -303.215 where: short stacking energy: -135.766 Base-Backbone interact. energy: -0.451 local terms energy: -140.665717 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -433.114470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.114470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.272287 (E_RNA) where: Base-Base interactions energy: -293.650 where: short stacking energy: -129.940 Base-Backbone interact. energy: -0.678 local terms energy: -138.944018 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -39.962 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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -432.027576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.027576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.233181 (E_RNA) where: Base-Base interactions energy: -294.211 where: short stacking energy: -130.058 Base-Backbone interact. energy: -0.823 local terms energy: -137.199151 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -41.421 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: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -393.112244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.112244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.242075 (E_RNA) where: Base-Base interactions energy: -261.143 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.267 local terms energy: -131.832541 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -392.574605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.574605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.881758 (E_RNA) where: Base-Base interactions energy: -276.232 where: short stacking energy: -120.167 Base-Backbone interact. energy: -0.139 local terms energy: -116.510515 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -36.601 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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -353.488811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.488811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.619847 (E_RNA) where: Base-Base interactions energy: -239.242 where: short stacking energy: -95.441 Base-Backbone interact. energy: -1.169 local terms energy: -113.208824 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -19.812 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: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -362.049679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.049679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.149455 (E_RNA) where: Base-Base interactions energy: -243.925 where: short stacking energy: -106.322 Base-Backbone interact. energy: 1.378 local terms energy: -119.602456 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -30.559 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: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -336.509689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.509689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.821606 (E_RNA) where: Base-Base interactions energy: -226.461 where: short stacking energy: -98.730 Base-Backbone interact. energy: 0.690 local terms energy: -111.051073 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -338.280257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.280257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.598453 (E_RNA) where: Base-Base interactions energy: -217.722 where: short stacking energy: -99.395 Base-Backbone interact. energy: -0.153 local terms energy: -120.723400 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -453.453284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.453284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.667558 (E_RNA) where: Base-Base interactions energy: -312.988 where: short stacking energy: -139.423 Base-Backbone interact. energy: -0.141 local terms energy: -140.539077 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -440.846661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.846661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.958591 (E_RNA) where: Base-Base interactions energy: -313.398 where: short stacking energy: -130.398 Base-Backbone interact. energy: 0.158 local terms energy: -127.719063 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -418.751610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.751610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.813117 (E_RNA) where: Base-Base interactions energy: -283.844 where: short stacking energy: -128.951 Base-Backbone interact. energy: -0.610 local terms energy: -134.359347 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -431.784472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.784472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.995245 (E_RNA) where: Base-Base interactions energy: -287.066 where: short stacking energy: -124.800 Base-Backbone interact. energy: -0.371 local terms energy: -144.558420 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -37.784 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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -416.996172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.996172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.214026 (E_RNA) where: Base-Base interactions energy: -280.616 where: short stacking energy: -122.314 Base-Backbone interact. energy: -0.234 local terms energy: -136.364646 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -368.037640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.037640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.162190 (E_RNA) where: Base-Base interactions energy: -243.671 where: short stacking energy: -102.772 Base-Backbone interact. energy: 2.045 local terms energy: -126.536337 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -378.539541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.539541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.963801 (E_RNA) where: Base-Base interactions energy: -247.742 where: short stacking energy: -101.962 Base-Backbone interact. energy: -0.648 local terms energy: -130.573596 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -349.059636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.059636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.518704 (E_RNA) where: Base-Base interactions energy: -229.702 where: short stacking energy: -101.470 Base-Backbone interact. energy: -0.289 local terms energy: -119.527263 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -348.787257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.787257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.919198 (E_RNA) where: Base-Base interactions energy: -246.296 where: short stacking energy: -109.028 Base-Backbone interact. energy: -0.358 local terms energy: -102.265525 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -322.365308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.365308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.696082 (E_RNA) where: Base-Base interactions energy: -210.586 where: short stacking energy: -92.210 Base-Backbone interact. energy: -0.701 local terms energy: -111.408538 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -24.520 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: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -453.777027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.777027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.973509 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -137.856 Base-Backbone interact. energy: -0.167 local terms energy: -148.847169 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -445.190223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.190223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.292913 (E_RNA) where: Base-Base interactions energy: -309.151 where: short stacking energy: -137.830 Base-Backbone interact. energy: -0.495 local terms energy: -135.646165 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -435.631785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.631785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.718828 (E_RNA) where: Base-Base interactions energy: -293.990 where: short stacking energy: -142.277 Base-Backbone interact. energy: -0.505 local terms energy: -141.223351 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -415.454009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.454009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.634956 (E_RNA) where: Base-Base interactions energy: -280.526 where: short stacking energy: -129.590 Base-Backbone interact. energy: -0.201 local terms energy: -134.907975 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -402.465772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.465772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.672619 (E_RNA) where: Base-Base interactions energy: -275.331 where: short stacking energy: -120.122 Base-Backbone interact. energy: 0.037 local terms energy: -127.379191 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -373.519152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.519152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.534314 (E_RNA) where: Base-Base interactions energy: -258.428 where: short stacking energy: -101.943 Base-Backbone interact. energy: 0.004 local terms energy: -115.110015 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -29.362 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: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -358.651614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.651614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.713292 (E_RNA) where: Base-Base interactions energy: -239.475 where: short stacking energy: -108.393 Base-Backbone interact. energy: -0.262 local terms energy: -118.976275 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -30.126 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: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -359.376295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.376295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.662715 (E_RNA) where: Base-Base interactions energy: -248.457 where: short stacking energy: -111.083 Base-Backbone interact. energy: 0.050 local terms energy: -111.255584 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -332.114411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.114411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.390518 (E_RNA) where: Base-Base interactions energy: -219.392 where: short stacking energy: -83.786 Base-Backbone interact. energy: 1.295 local terms energy: -114.294241 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -23.409 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: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -322.195782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.195782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.736756 (E_RNA) where: Base-Base interactions energy: -216.337 where: short stacking energy: -91.859 Base-Backbone interact. energy: -0.116 local terms energy: -106.283778 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -461.682700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.682700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.774963 (E_RNA) where: Base-Base interactions energy: -308.459 where: short stacking energy: -138.359 Base-Backbone interact. energy: 1.428 local terms energy: -154.743801 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -38.947 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: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -455.810949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.810949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.841640 (E_RNA) where: Base-Base interactions energy: -307.245 where: short stacking energy: -132.992 Base-Backbone interact. energy: -0.489 local terms energy: -148.108248 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -421.101463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.101463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.184834 (E_RNA) where: Base-Base interactions energy: -288.916 where: short stacking energy: -128.786 Base-Backbone interact. energy: -0.763 local terms energy: -131.505742 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -403.529380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.529380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.895762 (E_RNA) where: Base-Base interactions energy: -269.441 where: short stacking energy: -122.920 Base-Backbone interact. energy: -0.147 local terms energy: -134.307201 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -37.906 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: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -400.131485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.131485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.452373 (E_RNA) where: Base-Base interactions energy: -269.246 where: short stacking energy: -115.842 Base-Backbone interact. energy: -0.332 local terms energy: -130.875046 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -354.940343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.940343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.988348 (E_RNA) where: Base-Base interactions energy: -234.852 where: short stacking energy: -93.699 Base-Backbone interact. energy: 0.632 local terms energy: -120.767603 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -26.004 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: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -362.087584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.087584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.600078 (E_RNA) where: Base-Base interactions energy: -242.968 where: short stacking energy: -108.147 Base-Backbone interact. energy: -0.111 local terms energy: -119.520695 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -372.606889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.606889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.315869 (E_RNA) where: Base-Base interactions energy: -259.024 where: short stacking energy: -113.020 Base-Backbone interact. energy: 2.248 local terms energy: -116.540279 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -345.445383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.445383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.563733 (E_RNA) where: Base-Base interactions energy: -224.153 where: short stacking energy: -101.300 Base-Backbone interact. energy: -0.300 local terms energy: -121.111150 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -342.756535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.756535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.112292 (E_RNA) where: Base-Base interactions energy: -221.171 where: short stacking energy: -97.151 Base-Backbone interact. energy: 0.283 local terms energy: -122.223674 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -458.921121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.921121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.028165 (E_RNA) where: Base-Base interactions energy: -309.933 where: short stacking energy: -123.317 Base-Backbone interact. energy: -0.114 local terms energy: -148.980868 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -41.299 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: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -433.531944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.531944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.643321 (E_RNA) where: Base-Base interactions energy: -295.855 where: short stacking energy: -126.149 Base-Backbone interact. energy: -0.033 local terms energy: -137.755062 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -403.928139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.928139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.095079 (E_RNA) where: Base-Base interactions energy: -276.331 where: short stacking energy: -116.013 Base-Backbone interact. energy: -0.234 local terms energy: -127.530466 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -25.302 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: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -429.090758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.090758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.102024 (E_RNA) where: Base-Base interactions energy: -302.494 where: short stacking energy: -130.102 Base-Backbone interact. energy: -0.182 local terms energy: -126.426601 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.011 (S_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: 173 Temperature: 1.100000 Total energy: -397.028056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.028056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.360846 (E_RNA) where: Base-Base interactions energy: -253.821 where: short stacking energy: -103.962 Base-Backbone interact. energy: -0.691 local terms energy: -142.848983 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -381.134653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.134653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.160189 (E_RNA) where: Base-Base interactions energy: -247.454 where: short stacking energy: -98.228 Base-Backbone interact. energy: -0.749 local terms energy: -132.957678 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -26.617 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: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -338.674712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.674712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.762902 (E_RNA) where: Base-Base interactions energy: -223.155 where: short stacking energy: -96.217 Base-Backbone interact. energy: -1.275 local terms energy: -114.333254 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -22.901 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: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -377.483865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.483865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.620426 (E_RNA) where: Base-Base interactions energy: -249.653 where: short stacking energy: -106.043 Base-Backbone interact. energy: -1.161 local terms energy: -126.806270 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -30.778 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: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -333.988782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.988782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.488544 (E_RNA) where: Base-Base interactions energy: -226.098 where: short stacking energy: -91.710 Base-Backbone interact. energy: -0.434 local terms energy: -107.956230 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -18.120 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: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -324.380346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.380346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.120161 (E_RNA) where: Base-Base interactions energy: -221.189 where: short stacking energy: -86.923 Base-Backbone interact. energy: -1.472 local terms energy: -102.459078 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -453.959660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.959660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.122407 (E_RNA) where: Base-Base interactions energy: -304.131 where: short stacking energy: -133.936 Base-Backbone interact. energy: -0.104 local terms energy: -149.887972 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -457.510463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.510463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.561995 (E_RNA) where: Base-Base interactions energy: -318.143 where: short stacking energy: -138.829 Base-Backbone interact. energy: -1.082 local terms energy: -138.337414 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -36.973 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: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -441.915471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.915471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.920933 (E_RNA) where: Base-Base interactions energy: -299.062 where: short stacking energy: -127.586 Base-Backbone interact. energy: -1.563 local terms energy: -141.296369 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -411.225586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.225586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.440203 (E_RNA) where: Base-Base interactions energy: -279.081 where: short stacking energy: -125.963 Base-Backbone interact. energy: -0.296 local terms energy: -132.062934 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -410.380477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.380477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.505465 (E_RNA) where: Base-Base interactions energy: -274.012 where: short stacking energy: -109.821 Base-Backbone interact. energy: -1.558 local terms energy: -134.936146 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -34.140 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: 174 Temperature: 1.150000 Total energy: -384.091451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.091451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.388709 (E_RNA) where: Base-Base interactions energy: -255.504 where: short stacking energy: -109.653 Base-Backbone interact. energy: -0.708 local terms energy: -128.176628 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -367.300452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.300452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.427174 (E_RNA) where: Base-Base interactions energy: -237.311 where: short stacking energy: -100.490 Base-Backbone interact. energy: -0.188 local terms energy: -129.928545 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -346.855358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.855358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.426829 (E_RNA) where: Base-Base interactions energy: -232.160 where: short stacking energy: -93.192 Base-Backbone interact. energy: -0.169 local terms energy: -115.097702 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -361.512975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.512975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.870243 (E_RNA) where: Base-Base interactions energy: -241.363 where: short stacking energy: -106.966 Base-Backbone interact. energy: -0.150 local terms energy: -120.357520 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -338.640947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.640947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.944571 (E_RNA) where: Base-Base interactions energy: -233.459 where: short stacking energy: -93.461 Base-Backbone interact. energy: -0.312 local terms energy: -105.173607 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -23.501 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: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -446.930955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.930955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.287800 (E_RNA) where: Base-Base interactions energy: -292.568 where: short stacking energy: -138.557 Base-Backbone interact. energy: -0.135 local terms energy: -154.584899 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -456.498831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.498831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.973249 (E_RNA) where: Base-Base interactions energy: -308.551 where: short stacking energy: -127.580 Base-Backbone interact. energy: -0.363 local terms energy: -148.059383 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -40.540 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: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -444.361681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.361681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.548107 (E_RNA) where: Base-Base interactions energy: -296.975 where: short stacking energy: -127.618 Base-Backbone interact. energy: -0.416 local terms energy: -147.157161 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -39.901 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -416.024461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.024461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.215322 (E_RNA) where: Base-Base interactions energy: -276.789 where: short stacking energy: -132.790 Base-Backbone interact. energy: -0.050 local terms energy: -139.376009 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -39.255 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: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -392.477789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.477789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.631688 (E_RNA) where: Base-Base interactions energy: -262.687 where: short stacking energy: -115.214 Base-Backbone interact. energy: -0.220 local terms energy: -129.725618 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -380.162055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.162055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.676118 (E_RNA) where: Base-Base interactions energy: -257.937 where: short stacking energy: -123.897 Base-Backbone interact. energy: -0.157 local terms energy: -122.581333 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -367.552834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.552834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.792639 (E_RNA) where: Base-Base interactions energy: -242.796 where: short stacking energy: -106.016 Base-Backbone interact. energy: -1.050 local terms energy: -123.945975 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -29.318 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: 175 Temperature: 1.250000 Total energy: -346.204095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.204095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.349707 (E_RNA) where: Base-Base interactions energy: -231.276 where: short stacking energy: -104.810 Base-Backbone interact. energy: -0.263 local terms energy: -114.811007 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -21.919 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: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -346.926400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.926400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.259170 (E_RNA) where: Base-Base interactions energy: -230.326 where: short stacking energy: -97.988 Base-Backbone interact. energy: -0.054 local terms energy: -116.879247 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -30.807 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -343.697033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.697033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.975873 (E_RNA) where: Base-Base interactions energy: -245.398 where: short stacking energy: -114.138 Base-Backbone interact. energy: -1.646 local terms energy: -96.932119 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -24.833 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: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -454.413953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.413953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.882160 (E_RNA) where: Base-Base interactions energy: -320.158 where: short stacking energy: -135.708 Base-Backbone interact. energy: -1.243 local terms energy: -133.481347 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -434.963185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.963185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.005381 (E_RNA) where: Base-Base interactions energy: -274.866 where: short stacking energy: -124.508 Base-Backbone interact. energy: -0.822 local terms energy: -159.318112 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -437.685797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.685797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.972551 (E_RNA) where: Base-Base interactions energy: -299.106 where: short stacking energy: -133.265 Base-Backbone interact. energy: -0.801 local terms energy: -138.065928 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -423.702392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.702392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.285067 (E_RNA) where: Base-Base interactions energy: -289.333 where: short stacking energy: -132.050 Base-Backbone interact. energy: -0.295 local terms energy: -134.656898 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -403.298010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.298010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.358649 (E_RNA) where: Base-Base interactions energy: -259.993 where: short stacking energy: -111.236 Base-Backbone interact. energy: -1.308 local terms energy: -142.057336 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -390.646561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.646561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.895154 (E_RNA) where: Base-Base interactions energy: -261.790 where: short stacking energy: -112.353 Base-Backbone interact. energy: 1.568 local terms energy: -130.673072 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -371.780088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.780088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.116090 (E_RNA) where: Base-Base interactions energy: -256.911 where: short stacking energy: -118.158 Base-Backbone interact. energy: -0.646 local terms energy: -114.558603 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -30.336 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: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -339.001039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.001039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.175406 (E_RNA) where: Base-Base interactions energy: -227.822 where: short stacking energy: -87.722 Base-Backbone interact. energy: -0.310 local terms energy: -111.042999 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -346.665370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.665370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.913540 (E_RNA) where: Base-Base interactions energy: -241.742 where: short stacking energy: -106.832 Base-Backbone interact. energy: -0.548 local terms energy: -104.624137 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -306.819599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.819599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.444352 (E_RNA) where: Base-Base interactions energy: -217.766 where: short stacking energy: -90.074 Base-Backbone interact. energy: -0.466 local terms energy: -89.212122 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -457.820046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.820046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.872822 (E_RNA) where: Base-Base interactions energy: -323.271 where: short stacking energy: -137.703 Base-Backbone interact. energy: -0.583 local terms energy: -134.018741 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -33.276 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -451.945060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.945060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.052847 (E_RNA) where: Base-Base interactions energy: -307.021 where: short stacking energy: -143.509 Base-Backbone interact. energy: -0.285 local terms energy: -144.747186 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -425.958823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.958823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.132615 (E_RNA) where: Base-Base interactions energy: -285.728 where: short stacking energy: -125.656 Base-Backbone interact. energy: -0.176 local terms energy: -140.229130 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -408.286297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.286297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.444693 (E_RNA) where: Base-Base interactions energy: -271.023 where: short stacking energy: -126.208 Base-Backbone interact. energy: -0.684 local terms energy: -136.738192 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -34.069 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: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -420.962450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.962450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.117535 (E_RNA) where: Base-Base interactions energy: -284.758 where: short stacking energy: -122.528 Base-Backbone interact. energy: -0.129 local terms energy: -136.230615 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -34.971 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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -377.975566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.975566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.122495 (E_RNA) where: Base-Base interactions energy: -245.974 where: short stacking energy: -107.570 Base-Backbone interact. energy: -0.013 local terms energy: -132.135978 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -31.187 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: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -361.923076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.923076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.148586 (E_RNA) where: Base-Base interactions energy: -247.687 where: short stacking energy: -94.436 Base-Backbone interact. energy: 0.134 local terms energy: -114.595110 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -23.306 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: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -350.850172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.850172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.145936 (E_RNA) where: Base-Base interactions energy: -237.787 where: short stacking energy: -97.147 Base-Backbone interact. energy: -1.200 local terms energy: -112.159440 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -2.894 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -341.101479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.101479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.464354 (E_RNA) where: Base-Base interactions energy: -235.464 where: short stacking energy: -96.086 Base-Backbone interact. energy: -0.260 local terms energy: -105.740356 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -314.453747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.453747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.119484 (E_RNA) where: Base-Base interactions energy: -203.559 where: short stacking energy: -95.348 Base-Backbone interact. energy: -0.375 local terms energy: -111.185644 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -27.452 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: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -453.656039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.656039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.787727 (E_RNA) where: Base-Base interactions energy: -306.309 where: short stacking energy: -131.858 Base-Backbone interact. energy: -0.036 local terms energy: -147.442647 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -440.461523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.461523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.573231 (E_RNA) where: Base-Base interactions energy: -307.263 where: short stacking energy: -131.734 Base-Backbone interact. energy: -0.999 local terms energy: -132.311850 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -412.250383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.250383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.251051 (E_RNA) where: Base-Base interactions energy: -275.449 where: short stacking energy: -127.158 Base-Backbone interact. energy: -0.711 local terms energy: -136.091884 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.001 (S_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: 178 Temperature: 1.050000 Total energy: -413.287521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.287521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.405717 (E_RNA) where: Base-Base interactions energy: -273.074 where: short stacking energy: -122.360 Base-Backbone interact. energy: -0.567 local terms energy: -139.764652 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -39.063 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: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -397.846405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.846405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.275246 (E_RNA) where: Base-Base interactions energy: -266.375 where: short stacking energy: -129.432 Base-Backbone interact. energy: -0.334 local terms energy: -131.566350 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -394.518124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.518124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.742643 (E_RNA) where: Base-Base interactions energy: -265.619 where: short stacking energy: -112.651 Base-Backbone interact. energy: -1.141 local terms energy: -127.982371 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -391.240310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.240310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.675928 (E_RNA) where: Base-Base interactions energy: -254.885 where: short stacking energy: -116.688 Base-Backbone interact. energy: -0.046 local terms energy: -136.745783 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -356.941090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.941090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.191902 (E_RNA) where: Base-Base interactions energy: -242.888 where: short stacking energy: -95.228 Base-Backbone interact. energy: 0.765 local terms energy: -115.069566 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -338.228014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.228014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.379516 (E_RNA) where: Base-Base interactions energy: -227.047 where: short stacking energy: -94.398 Base-Backbone interact. energy: -1.294 local terms energy: -110.038268 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -340.629605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.629605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.884427 (E_RNA) where: Base-Base interactions energy: -233.229 where: short stacking energy: -95.528 Base-Backbone interact. energy: -0.503 local terms energy: -107.152396 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -28.538 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: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -455.546720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.546720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.691793 (E_RNA) where: Base-Base interactions energy: -311.259 where: short stacking energy: -136.219 Base-Backbone interact. energy: -0.393 local terms energy: -144.038919 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -452.622890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.622890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.897431 (E_RNA) where: Base-Base interactions energy: -312.767 where: short stacking energy: -135.812 Base-Backbone interact. energy: 0.820 local terms energy: -140.949896 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -394.717484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.717484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.782571 (E_RNA) where: Base-Base interactions energy: -264.166 where: short stacking energy: -119.618 Base-Backbone interact. energy: -0.149 local terms energy: -130.467068 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -33.759 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: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -389.548243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.548243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.683709 (E_RNA) where: Base-Base interactions energy: -261.427 where: short stacking energy: -110.517 Base-Backbone interact. energy: -0.400 local terms energy: -127.857063 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -391.136006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.136006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.392083 (E_RNA) where: Base-Base interactions energy: -268.898 where: short stacking energy: -104.136 Base-Backbone interact. energy: 1.328 local terms energy: -123.822243 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -29.898 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: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -389.958102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.958102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.066183 (E_RNA) where: Base-Base interactions energy: -260.112 where: short stacking energy: -105.606 Base-Backbone interact. energy: -0.741 local terms energy: -129.212791 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -375.904636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.904636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.318812 (E_RNA) where: Base-Base interactions energy: -261.835 where: short stacking energy: -110.051 Base-Backbone interact. energy: -1.272 local terms energy: -113.212030 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -361.463969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.463969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.678207 (E_RNA) where: Base-Base interactions energy: -247.424 where: short stacking energy: -93.973 Base-Backbone interact. energy: -1.605 local terms energy: -112.649184 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -21.745 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: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -314.235293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.235293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.321561 (E_RNA) where: Base-Base interactions energy: -214.460 where: short stacking energy: -89.150 Base-Backbone interact. energy: -1.112 local terms energy: -98.750157 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -17.894 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: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -339.810396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.810396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.335580 (E_RNA) where: Base-Base interactions energy: -217.839 where: short stacking energy: -96.818 Base-Backbone interact. energy: -0.751 local terms energy: -121.745543 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -26.872 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: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -455.863805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.863805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.486385 (E_RNA) where: Base-Base interactions energy: -312.583 where: short stacking energy: -143.035 Base-Backbone interact. energy: -0.681 local terms energy: -143.221513 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -449.430700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.430700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.924784 (E_RNA) where: Base-Base interactions energy: -305.795 where: short stacking energy: -134.248 Base-Backbone interact. energy: -0.738 local terms energy: -143.391609 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -413.706677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.706677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.014437 (E_RNA) where: Base-Base interactions energy: -266.855 where: short stacking energy: -118.615 Base-Backbone interact. energy: -0.122 local terms energy: -147.037624 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -410.421783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.421783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.636537 (E_RNA) where: Base-Base interactions energy: -269.697 where: short stacking energy: -120.093 Base-Backbone interact. energy: -0.163 local terms energy: -140.777062 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -34.952 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: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -391.687827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.687827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.807559 (E_RNA) where: Base-Base interactions energy: -266.903 where: short stacking energy: -115.138 Base-Backbone interact. energy: -0.290 local terms energy: -124.613618 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -356.825773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.825773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.116846 (E_RNA) where: Base-Base interactions energy: -232.559 where: short stacking energy: -95.481 Base-Backbone interact. energy: -2.139 local terms energy: -122.419046 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -383.241479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.241479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.357533 (E_RNA) where: Base-Base interactions energy: -255.743 where: short stacking energy: -107.816 Base-Backbone interact. energy: -0.979 local terms energy: -126.635121 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -25.643 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: 180 Temperature: 1.250000 Total energy: -355.178374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.178374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.407265 (E_RNA) where: Base-Base interactions energy: -239.274 where: short stacking energy: -101.855 Base-Backbone interact. energy: 0.633 local terms energy: -116.765972 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -326.435984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.435984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.553746 (E_RNA) where: Base-Base interactions energy: -219.470 where: short stacking energy: -93.644 Base-Backbone interact. energy: -0.754 local terms energy: -106.329598 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -343.270801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.270801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.476164 (E_RNA) where: Base-Base interactions energy: -224.132 where: short stacking energy: -94.950 Base-Backbone interact. energy: -0.182 local terms energy: -119.162441 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -448.123340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.123340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.217877 (E_RNA) where: Base-Base interactions energy: -304.318 where: short stacking energy: -134.373 Base-Backbone interact. energy: -0.305 local terms energy: -143.594985 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -450.314421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.314421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.375906 (E_RNA) where: Base-Base interactions energy: -309.633 where: short stacking energy: -128.489 Base-Backbone interact. energy: -0.651 local terms energy: -140.091860 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -421.870759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.870759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.875040 (E_RNA) where: Base-Base interactions energy: -279.583 where: short stacking energy: -120.115 Base-Backbone interact. energy: -0.716 local terms energy: -141.576736 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -425.221915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.221915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.296460 (E_RNA) where: Base-Base interactions energy: -279.589 where: short stacking energy: -125.697 Base-Backbone interact. energy: -0.518 local terms energy: -145.189533 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -40.118 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -405.118307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.118307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.368371 (E_RNA) where: Base-Base interactions energy: -269.448 where: short stacking energy: -118.054 Base-Backbone interact. energy: 0.109 local terms energy: -136.029297 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -33.084 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: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -365.687217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.687217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.797500 (E_RNA) where: Base-Base interactions energy: -232.046 where: short stacking energy: -93.486 Base-Backbone interact. energy: -0.298 local terms energy: -133.453393 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -26.697 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: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -341.875004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.875004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.147850 (E_RNA) where: Base-Base interactions energy: -222.431 where: short stacking energy: -100.421 Base-Backbone interact. energy: -0.523 local terms energy: -121.193949 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -349.448885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.448885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.460294 (E_RNA) where: Base-Base interactions energy: -236.400 where: short stacking energy: -100.223 Base-Backbone interact. energy: -0.144 local terms energy: -112.916214 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -335.029109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.029109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.217045 (E_RNA) where: Base-Base interactions energy: -224.685 where: short stacking energy: -97.042 Base-Backbone interact. energy: -0.224 local terms energy: -110.307486 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -23.100 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: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -337.929525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.929525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.260675 (E_RNA) where: Base-Base interactions energy: -233.086 where: short stacking energy: -90.107 Base-Backbone interact. energy: -0.145 local terms energy: -105.029643 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -20.464 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: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -463.977905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.977905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.077070 (E_RNA) where: Base-Base interactions energy: -310.254 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.418 local terms energy: -153.404868 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -41.676 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: 182 Temperature: 0.950000 Total energy: -449.240329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.240329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.251081 (E_RNA) where: Base-Base interactions energy: -303.448 where: short stacking energy: -135.646 Base-Backbone interact. energy: -0.049 local terms energy: -145.753662 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.011 (S_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: 182 Temperature: 1.000000 Total energy: -414.124591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.124591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.270841 (E_RNA) where: Base-Base interactions energy: -278.309 where: short stacking energy: -128.384 Base-Backbone interact. energy: -0.869 local terms energy: -135.092818 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -38.020 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -392.018786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.018786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.358610 (E_RNA) where: Base-Base interactions energy: -264.419 where: short stacking energy: -104.542 Base-Backbone interact. energy: 1.990 local terms energy: -129.929577 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -31.219 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: 182 Temperature: 1.100000 Total energy: -395.424089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.424089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.698792 (E_RNA) where: Base-Base interactions energy: -264.425 where: short stacking energy: -114.855 Base-Backbone interact. energy: -0.549 local terms energy: -130.725009 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -360.943084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.943084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.154929 (E_RNA) where: Base-Base interactions energy: -255.634 where: short stacking energy: -104.333 Base-Backbone interact. energy: 3.327 local terms energy: -108.847232 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -19.127 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: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -364.116705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.116705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.172999 (E_RNA) where: Base-Base interactions energy: -243.562 where: short stacking energy: -106.765 Base-Backbone interact. energy: 0.426 local terms energy: -121.037068 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -28.092 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: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -355.591271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.591271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.569737 (E_RNA) where: Base-Base interactions energy: -238.335 where: short stacking energy: -105.780 Base-Backbone interact. energy: -0.316 local terms energy: -117.918540 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -337.346452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.346452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.555771 (E_RNA) where: Base-Base interactions energy: -233.051 where: short stacking energy: -94.844 Base-Backbone interact. energy: -0.481 local terms energy: -104.023039 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -21.123 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: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -318.133569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.133569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.431992 (E_RNA) where: Base-Base interactions energy: -213.048 where: short stacking energy: -84.430 Base-Backbone interact. energy: -0.695 local terms energy: -104.688514 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -20.523 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: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -457.277782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.277782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.732196 (E_RNA) where: Base-Base interactions energy: -310.958 where: short stacking energy: -137.610 Base-Backbone interact. energy: -0.428 local terms energy: -146.346545 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -39.603 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: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -434.822325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.822325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.078880 (E_RNA) where: Base-Base interactions energy: -292.104 where: short stacking energy: -134.946 Base-Backbone interact. energy: -0.102 local terms energy: -142.872640 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -37.198 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: 183 Temperature: 1.000000 Total energy: -422.274553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.274553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.359272 (E_RNA) where: Base-Base interactions energy: -285.059 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.534 local terms energy: -136.766689 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -33.582 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: 183 Temperature: 1.050000 Total energy: -424.237628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.237628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.956235 (E_RNA) where: Base-Base interactions energy: -286.138 where: short stacking energy: -125.575 Base-Backbone interact. energy: -0.390 local terms energy: -138.428648 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -392.948044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.948044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.974454 (E_RNA) where: Base-Base interactions energy: -262.375 where: short stacking energy: -114.951 Base-Backbone interact. energy: -0.396 local terms energy: -130.203482 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -29.878 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: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -367.176288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.176288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.328394 (E_RNA) where: Base-Base interactions energy: -244.408 where: short stacking energy: -103.668 Base-Backbone interact. energy: 0.224 local terms energy: -123.144825 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -371.363601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.363601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.459266 (E_RNA) where: Base-Base interactions energy: -250.762 where: short stacking energy: -109.116 Base-Backbone interact. energy: 0.117 local terms energy: -120.814182 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -358.240669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.240669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.553392 (E_RNA) where: Base-Base interactions energy: -241.879 where: short stacking energy: -109.896 Base-Backbone interact. energy: -0.259 local terms energy: -116.414688 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -340.283607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.283607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.937725 (E_RNA) where: Base-Base interactions energy: -230.925 where: short stacking energy: -100.499 Base-Backbone interact. energy: 4.537 local terms energy: -114.549706 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -28.362 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: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -338.589120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.589120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.921893 (E_RNA) where: Base-Base interactions energy: -224.754 where: short stacking energy: -102.462 Base-Backbone interact. energy: -0.220 local terms energy: -113.947222 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -29.830 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: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -467.019982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.019982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.164203 (E_RNA) where: Base-Base interactions energy: -322.111 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.451 local terms energy: -144.602801 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -44.111 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: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -429.441948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.441948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.691074 (E_RNA) where: Base-Base interactions energy: -291.230 where: short stacking energy: -130.719 Base-Backbone interact. energy: -0.330 local terms energy: -138.131104 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -39.278 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: 184 Temperature: 1.000000 Total energy: -443.780112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.780112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.937465 (E_RNA) where: Base-Base interactions energy: -306.279 where: short stacking energy: -123.419 Base-Backbone interact. energy: -0.297 local terms energy: -137.361310 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -41.615 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: 184 Temperature: 1.050000 Total energy: -418.452817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.452817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.667800 (E_RNA) where: Base-Base interactions energy: -281.267 where: short stacking energy: -120.143 Base-Backbone interact. energy: -0.321 local terms energy: -137.079526 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -35.124 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: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -381.788558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.788558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.044994 (E_RNA) where: Base-Base interactions energy: -254.287 where: short stacking energy: -108.869 Base-Backbone interact. energy: -0.288 local terms energy: -127.470243 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -27.235 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: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -374.877279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.877279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.942910 (E_RNA) where: Base-Base interactions energy: -249.766 where: short stacking energy: -116.159 Base-Backbone interact. energy: 0.616 local terms energy: -126.793348 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -354.798287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.798287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.204229 (E_RNA) where: Base-Base interactions energy: -232.740 where: short stacking energy: -96.930 Base-Backbone interact. energy: -0.309 local terms energy: -122.154990 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -350.182716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.182716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.466850 (E_RNA) where: Base-Base interactions energy: -231.421 where: short stacking energy: -109.185 Base-Backbone interact. energy: -0.691 local terms energy: -118.355342 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -340.934561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.934561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.174096 (E_RNA) where: Base-Base interactions energy: -228.824 where: short stacking energy: -93.556 Base-Backbone interact. energy: -0.179 local terms energy: -112.171335 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -24.975 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -327.046219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.046219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.189462 (E_RNA) where: Base-Base interactions energy: -237.051 where: short stacking energy: -101.576 Base-Backbone interact. energy: -0.252 local terms energy: -89.886095 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -17.153 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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -472.501928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.501928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.670993 (E_RNA) where: Base-Base interactions energy: -323.544 where: short stacking energy: -133.744 Base-Backbone interact. energy: -0.596 local terms energy: -148.530686 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -41.693 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: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -453.785594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.785594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.036778 (E_RNA) where: Base-Base interactions energy: -309.267 where: short stacking energy: -139.113 Base-Backbone interact. energy: -0.430 local terms energy: -144.339730 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -44.890 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: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -424.710805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.710805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.093257 (E_RNA) where: Base-Base interactions energy: -284.699 where: short stacking energy: -130.412 Base-Backbone interact. energy: -0.011 local terms energy: -140.382867 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -439.394726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.394726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.489004 (E_RNA) where: Base-Base interactions energy: -293.000 where: short stacking energy: -131.126 Base-Backbone interact. energy: -0.122 local terms energy: -146.366415 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -37.005 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: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -381.709591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.709591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.221717 (E_RNA) where: Base-Base interactions energy: -254.119 where: short stacking energy: -95.427 Base-Backbone interact. energy: -0.336 local terms energy: -127.767010 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -27.941 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: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -382.784687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.784687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.951324 (E_RNA) where: Base-Base interactions energy: -257.227 where: short stacking energy: -104.344 Base-Backbone interact. energy: -0.918 local terms energy: -124.806285 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -380.131185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.131185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.479089 (E_RNA) where: Base-Base interactions energy: -256.063 where: short stacking energy: -114.776 Base-Backbone interact. energy: -0.148 local terms energy: -124.267726 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -329.205353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.205353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.374579 (E_RNA) where: Base-Base interactions energy: -223.881 where: short stacking energy: -84.503 Base-Backbone interact. energy: -0.948 local terms energy: -104.545204 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -340.490604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.490604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.180364 (E_RNA) where: Base-Base interactions energy: -231.482 where: short stacking energy: -97.251 Base-Backbone interact. energy: -0.725 local terms energy: -113.972793 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 5.690 (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: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -329.125091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.125091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.002112 (E_RNA) where: Base-Base interactions energy: -235.901 where: short stacking energy: -88.070 Base-Backbone interact. energy: 0.300 local terms energy: -94.400486 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -468.466582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.466582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.546697 (E_RNA) where: Base-Base interactions energy: -315.584 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.250 local terms energy: -152.712687 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -41.544 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: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -440.204227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.204227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.286726 (E_RNA) where: Base-Base interactions energy: -300.217 where: short stacking energy: -130.527 Base-Backbone interact. energy: -0.283 local terms energy: -139.786732 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -426.605366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.605366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.810648 (E_RNA) where: Base-Base interactions energy: -289.068 where: short stacking energy: -128.996 Base-Backbone interact. energy: -0.641 local terms energy: -137.101275 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -38.269 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: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -403.621667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.621667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.749436 (E_RNA) where: Base-Base interactions energy: -267.469 where: short stacking energy: -117.659 Base-Backbone interact. energy: -0.259 local terms energy: -136.022280 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -406.767405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.767405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.053201 (E_RNA) where: Base-Base interactions energy: -280.386 where: short stacking energy: -125.061 Base-Backbone interact. energy: -0.828 local terms energy: -125.838916 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -34.208 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: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -370.690330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.690330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.848932 (E_RNA) where: Base-Base interactions energy: -242.319 where: short stacking energy: -110.592 Base-Backbone interact. energy: 1.827 local terms energy: -130.356935 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -370.810908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.810908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.811550 (E_RNA) where: Base-Base interactions energy: -244.419 where: short stacking energy: -106.913 Base-Backbone interact. energy: -0.143 local terms energy: -126.249535 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -353.760800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.760800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.853904 (E_RNA) where: Base-Base interactions energy: -234.017 where: short stacking energy: -96.968 Base-Backbone interact. energy: -0.167 local terms energy: -119.669578 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -332.920050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.920050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.180718 (E_RNA) where: Base-Base interactions energy: -223.968 where: short stacking energy: -98.284 Base-Backbone interact. energy: -0.453 local terms energy: -108.759846 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -26.657 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -350.125546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.125546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.431412 (E_RNA) where: Base-Base interactions energy: -224.759 where: short stacking energy: -104.276 Base-Backbone interact. energy: -0.828 local terms energy: -124.844210 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -28.040 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: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -469.598839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.598839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.730520 (E_RNA) where: Base-Base interactions energy: -317.435 where: short stacking energy: -137.631 Base-Backbone interact. energy: -0.689 local terms energy: -151.606685 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -436.073091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.073091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.384328 (E_RNA) where: Base-Base interactions energy: -293.624 where: short stacking energy: -133.091 Base-Backbone interact. energy: -0.850 local terms energy: -141.910126 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -408.222641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.222641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.688889 (E_RNA) where: Base-Base interactions energy: -283.416 where: short stacking energy: -125.426 Base-Backbone interact. energy: -0.460 local terms energy: -124.813042 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -33.252 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: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -392.410102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.410102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.557111 (E_RNA) where: Base-Base interactions energy: -261.360 where: short stacking energy: -104.582 Base-Backbone interact. energy: -0.204 local terms energy: -130.993502 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -391.706198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.706198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.029883 (E_RNA) where: Base-Base interactions energy: -252.533 where: short stacking energy: -107.638 Base-Backbone interact. energy: -0.060 local terms energy: -139.436664 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -32.396 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: 187 Temperature: 1.150000 Total energy: -370.763497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.763497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.881423 (E_RNA) where: Base-Base interactions energy: -251.891 where: short stacking energy: -108.945 Base-Backbone interact. energy: -0.217 local terms energy: -118.774319 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -358.087926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.087926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.204603 (E_RNA) where: Base-Base interactions energy: -246.922 where: short stacking energy: -107.458 Base-Backbone interact. energy: -0.188 local terms energy: -111.094166 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -25.167 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: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -350.045113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.045113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.280877 (E_RNA) where: Base-Base interactions energy: -226.212 where: short stacking energy: -103.251 Base-Backbone interact. energy: -0.654 local terms energy: -123.414844 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -337.508473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.508473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.810436 (E_RNA) where: Base-Base interactions energy: -223.276 where: short stacking energy: -104.858 Base-Backbone interact. energy: -0.956 local terms energy: -113.578547 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -21.000 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: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -330.132284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.132284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.213428 (E_RNA) where: Base-Base interactions energy: -230.689 where: short stacking energy: -94.015 Base-Backbone interact. energy: 0.627 local terms energy: -100.150638 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -22.812 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: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -450.041231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.041231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.144999 (E_RNA) where: Base-Base interactions energy: -301.421 where: short stacking energy: -130.222 Base-Backbone interact. energy: -0.153 local terms energy: -148.570783 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -455.302168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.302168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.888927 (E_RNA) where: Base-Base interactions energy: -312.374 where: short stacking energy: -136.211 Base-Backbone interact. energy: -0.529 local terms energy: -142.985820 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -425.678790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.678790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.801823 (E_RNA) where: Base-Base interactions energy: -294.036 where: short stacking energy: -133.032 Base-Backbone interact. energy: -0.577 local terms energy: -131.189459 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -409.876670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.876670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.933652 (E_RNA) where: Base-Base interactions energy: -276.409 where: short stacking energy: -119.075 Base-Backbone interact. energy: -0.671 local terms energy: -132.853792 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -370.582224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.582224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.233142 (E_RNA) where: Base-Base interactions energy: -242.002 where: short stacking energy: -105.412 Base-Backbone interact. energy: 0.039 local terms energy: -129.270520 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -27.936 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -371.285989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.285989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.523990 (E_RNA) where: Base-Base interactions energy: -247.071 where: short stacking energy: -108.865 Base-Backbone interact. energy: -0.200 local terms energy: -124.252852 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -30.899 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -354.803107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.803107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.872810 (E_RNA) where: Base-Base interactions energy: -244.286 where: short stacking energy: -98.612 Base-Backbone interact. energy: -0.333 local terms energy: -110.253722 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -354.878193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.878193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.964488 (E_RNA) where: Base-Base interactions energy: -235.995 where: short stacking energy: -101.383 Base-Backbone interact. energy: 0.022 local terms energy: -118.992207 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -25.657 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: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -332.835305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.835305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.211697 (E_RNA) where: Base-Base interactions energy: -226.148 where: short stacking energy: -90.258 Base-Backbone interact. energy: -1.160 local terms energy: -105.904215 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -330.008134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.008134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.177168 (E_RNA) where: Base-Base interactions energy: -220.361 where: short stacking energy: -88.403 Base-Backbone interact. energy: -0.587 local terms energy: -109.229465 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -451.455578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.455578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.650810 (E_RNA) where: Base-Base interactions energy: -292.449 where: short stacking energy: -125.623 Base-Backbone interact. energy: -0.469 local terms energy: -158.732369 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -41.495 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: 189 Temperature: 0.950000 Total energy: -456.614261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.614261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.724169 (E_RNA) where: Base-Base interactions energy: -319.828 where: short stacking energy: -137.422 Base-Backbone interact. energy: -1.495 local terms energy: -135.400943 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -428.696489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.696489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.859497 (E_RNA) where: Base-Base interactions energy: -289.440 where: short stacking energy: -131.660 Base-Backbone interact. energy: 0.355 local terms energy: -139.774818 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -413.925514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.925514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.221098 (E_RNA) where: Base-Base interactions energy: -282.952 where: short stacking energy: -124.077 Base-Backbone interact. energy: -0.366 local terms energy: -130.902898 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -388.584377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.584377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.835912 (E_RNA) where: Base-Base interactions energy: -256.035 where: short stacking energy: -107.651 Base-Backbone interact. energy: -1.161 local terms energy: -131.640284 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -386.689509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.689509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.737630 (E_RNA) where: Base-Base interactions energy: -257.890 where: short stacking energy: -106.839 Base-Backbone interact. energy: -0.619 local terms energy: -128.228791 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -26.272 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: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -371.739909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.739909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.505937 (E_RNA) where: Base-Base interactions energy: -255.690 where: short stacking energy: -113.072 Base-Backbone interact. energy: -0.809 local terms energy: -116.006293 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -347.576940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.576940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.855448 (E_RNA) where: Base-Base interactions energy: -238.687 where: short stacking energy: -96.399 Base-Backbone interact. energy: -0.382 local terms energy: -108.785738 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -382.253125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.253125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.342571 (E_RNA) where: Base-Base interactions energy: -262.253 where: short stacking energy: -120.110 Base-Backbone interact. energy: -0.482 local terms energy: -119.608070 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -33.201 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: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -313.305338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.305338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.599639 (E_RNA) where: Base-Base interactions energy: -204.736 where: short stacking energy: -75.505 Base-Backbone interact. energy: -0.314 local terms energy: -108.549160 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -19.383 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: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -458.944833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.944833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.065262 (E_RNA) where: Base-Base interactions energy: -309.947 where: short stacking energy: -145.295 Base-Backbone interact. energy: -0.778 local terms energy: -148.339457 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -41.590 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: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -442.898779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.898779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.966925 (E_RNA) where: Base-Base interactions energy: -302.325 where: short stacking energy: -129.474 Base-Backbone interact. energy: -0.355 local terms energy: -140.286345 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -428.833293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.833293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.955291 (E_RNA) where: Base-Base interactions energy: -305.494 where: short stacking energy: -134.396 Base-Backbone interact. energy: -0.202 local terms energy: -123.259259 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -35.251 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: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -414.330054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.330054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.548914 (E_RNA) where: Base-Base interactions energy: -275.924 where: short stacking energy: -124.772 Base-Backbone interact. energy: -0.615 local terms energy: -138.009615 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -388.165375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.165375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.345501 (E_RNA) where: Base-Base interactions energy: -271.961 where: short stacking energy: -104.447 Base-Backbone interact. energy: -0.795 local terms energy: -115.589878 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -22.179 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: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -399.974977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.974977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.092172 (E_RNA) where: Base-Base interactions energy: -286.835 where: short stacking energy: -125.666 Base-Backbone interact. energy: 0.029 local terms energy: -113.286465 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -29.039 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: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -344.825572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.825572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.004471 (E_RNA) where: Base-Base interactions energy: -239.183 where: short stacking energy: -102.950 Base-Backbone interact. energy: -0.143 local terms energy: -105.677872 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -369.694448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.694448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.144896 (E_RNA) where: Base-Base interactions energy: -254.066 where: short stacking energy: -118.168 Base-Backbone interact. energy: -0.063 local terms energy: -116.015461 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -355.167023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.167023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.635802 (E_RNA) where: Base-Base interactions energy: -251.098 where: short stacking energy: -106.219 Base-Backbone interact. energy: -0.946 local terms energy: -103.591549 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -11.447 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -35.689 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: 190 Temperature: 1.350000 Total energy: -303.644631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.644631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.590194 (E_RNA) where: Base-Base interactions energy: -193.528 where: short stacking energy: -80.093 Base-Backbone interact. energy: -0.469 local terms energy: -116.592703 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 6.946 (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: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -452.453778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.453778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.684089 (E_RNA) where: Base-Base interactions energy: -308.092 where: short stacking energy: -129.758 Base-Backbone interact. energy: -0.698 local terms energy: -143.894069 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -39.288 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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -430.667430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.667430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.931668 (E_RNA) where: Base-Base interactions energy: -295.518 where: short stacking energy: -134.080 Base-Backbone interact. energy: -0.092 local terms energy: -135.321857 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -37.289 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: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -416.856218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.856218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.173508 (E_RNA) where: Base-Base interactions energy: -269.452 where: short stacking energy: -117.314 Base-Backbone interact. energy: -1.628 local terms energy: -146.093566 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -399.978971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.978971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.033906 (E_RNA) where: Base-Base interactions energy: -267.103 where: short stacking energy: -131.852 Base-Backbone interact. energy: -0.201 local terms energy: -132.730469 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -34.866 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -383.000310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.000310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.153666 (E_RNA) where: Base-Base interactions energy: -250.040 where: short stacking energy: -110.526 Base-Backbone interact. energy: 0.133 local terms energy: -133.247442 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -29.123 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: 191 Temperature: 1.150000 Total energy: -406.891135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.891135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.965092 (E_RNA) where: Base-Base interactions energy: -266.441 where: short stacking energy: -122.730 Base-Backbone interact. energy: -0.148 local terms energy: -140.375583 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -31.706 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: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -358.192572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.192572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.196643 (E_RNA) where: Base-Base interactions energy: -239.125 where: short stacking energy: -102.048 Base-Backbone interact. energy: -0.153 local terms energy: -119.918573 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -29.331 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: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -346.906509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.906509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.590267 (E_RNA) where: Base-Base interactions energy: -221.959 where: short stacking energy: -105.611 Base-Backbone interact. energy: 0.194 local terms energy: -125.825216 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -353.665646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.665646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.269103 (E_RNA) where: Base-Base interactions energy: -246.575 where: short stacking energy: -104.114 Base-Backbone interact. energy: 0.463 local terms energy: -108.156661 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -20.575 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: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -308.016502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.016502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.271172 (E_RNA) where: Base-Base interactions energy: -207.908 where: short stacking energy: -79.790 Base-Backbone interact. energy: -0.375 local terms energy: -99.988300 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -13.755 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: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -437.857445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.857445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.956295 (E_RNA) where: Base-Base interactions energy: -293.870 where: short stacking energy: -138.457 Base-Backbone interact. energy: -0.408 local terms energy: -143.678311 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -35.356 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: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -459.082258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.082258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.395769 (E_RNA) where: Base-Base interactions energy: -308.165 where: short stacking energy: -142.874 Base-Backbone interact. energy: -0.960 local terms energy: -150.271143 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -412.360713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.360713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.543916 (E_RNA) where: Base-Base interactions energy: -276.494 where: short stacking energy: -123.373 Base-Backbone interact. energy: -1.174 local terms energy: -134.876118 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -410.078631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.078631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.571485 (E_RNA) where: Base-Base interactions energy: -280.490 where: short stacking energy: -129.615 Base-Backbone interact. energy: 0.942 local terms energy: -131.022691 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -40.374 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: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -396.518739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.518739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.565747 (E_RNA) where: Base-Base interactions energy: -267.325 where: short stacking energy: -110.962 Base-Backbone interact. energy: -0.208 local terms energy: -129.032768 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -383.365129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.365129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.618096 (E_RNA) where: Base-Base interactions energy: -254.264 where: short stacking energy: -116.833 Base-Backbone interact. energy: -0.722 local terms energy: -128.632097 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -33.701 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: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -357.647734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.647734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.938294 (E_RNA) where: Base-Base interactions energy: -244.800 where: short stacking energy: -112.382 Base-Backbone interact. energy: -0.869 local terms energy: -112.269513 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -32.224 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: 192 Temperature: 1.250000 Total energy: -349.206423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.206423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.867671 (E_RNA) where: Base-Base interactions energy: -237.611 where: short stacking energy: -107.495 Base-Backbone interact. energy: -0.983 local terms energy: -112.273495 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -343.976280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.976280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.314770 (E_RNA) where: Base-Base interactions energy: -224.980 where: short stacking energy: -102.619 Base-Backbone interact. energy: -0.058 local terms energy: -119.276608 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -25.272 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: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -336.537830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.537830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.865006 (E_RNA) where: Base-Base interactions energy: -222.483 where: short stacking energy: -95.504 Base-Backbone interact. energy: -0.137 local terms energy: -114.244626 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -434.479840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.479840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.588723 (E_RNA) where: Base-Base interactions energy: -301.436 where: short stacking energy: -142.342 Base-Backbone interact. energy: 0.291 local terms energy: -133.443803 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -38.004 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: 193 Temperature: 0.950000 Total energy: -467.762924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.762924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.799825 (E_RNA) where: Base-Base interactions energy: -316.001 where: short stacking energy: -138.777 Base-Backbone interact. energy: -0.088 local terms energy: -151.710146 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -408.167779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.167779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.425397 (E_RNA) where: Base-Base interactions energy: -275.103 where: short stacking energy: -127.027 Base-Backbone interact. energy: -0.325 local terms energy: -132.997648 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -396.373153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.373153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.527841 (E_RNA) where: Base-Base interactions energy: -265.660 where: short stacking energy: -113.855 Base-Backbone interact. energy: -0.176 local terms energy: -130.691604 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -29.970 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: 193 Temperature: 1.100000 Total energy: -367.717255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.717255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.954722 (E_RNA) where: Base-Base interactions energy: -244.727 where: short stacking energy: -100.880 Base-Backbone interact. energy: -0.508 local terms energy: -122.719627 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -18.807 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: 193 Temperature: 1.150000 Total energy: -368.521880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.521880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.592601 (E_RNA) where: Base-Base interactions energy: -256.187 where: short stacking energy: -111.800 Base-Backbone interact. energy: -0.880 local terms energy: -111.525713 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -349.512774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.512774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.004191 (E_RNA) where: Base-Base interactions energy: -244.040 where: short stacking energy: -98.070 Base-Backbone interact. energy: -0.774 local terms energy: -105.189852 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -358.355512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.355512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.638421 (E_RNA) where: Base-Base interactions energy: -243.324 where: short stacking energy: -110.640 Base-Backbone interact. energy: -0.229 local terms energy: -115.085306 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -340.660188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.660188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.815664 (E_RNA) where: Base-Base interactions energy: -227.257 where: short stacking energy: -85.851 Base-Backbone interact. energy: 2.331 local terms energy: -115.889316 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -329.024853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.024853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.770899 (E_RNA) where: Base-Base interactions energy: -217.348 where: short stacking energy: -100.530 Base-Backbone interact. energy: -0.730 local terms energy: -111.692983 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -470.082044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.082044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.251302 (E_RNA) where: Base-Base interactions energy: -324.974 where: short stacking energy: -144.434 Base-Backbone interact. energy: -1.283 local terms energy: -143.993477 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -43.944 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: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -440.589984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.589984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.824591 (E_RNA) where: Base-Base interactions energy: -288.459 where: short stacking energy: -136.541 Base-Backbone interact. energy: -1.851 local terms energy: -150.514867 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -40.603 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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -394.911338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.911338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.960095 (E_RNA) where: Base-Base interactions energy: -261.485 where: short stacking energy: -115.009 Base-Backbone interact. energy: -0.140 local terms energy: -133.334640 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -413.394123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.394123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.591530 (E_RNA) where: Base-Base interactions energy: -270.950 where: short stacking energy: -119.181 Base-Backbone interact. energy: -0.543 local terms energy: -142.099023 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -35.784 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: 194 Temperature: 1.100000 Total energy: -412.000043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.000043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.492416 (E_RNA) where: Base-Base interactions energy: -274.477 where: short stacking energy: -125.714 Base-Backbone interact. energy: -0.464 local terms energy: -137.551303 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -38.303 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: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -380.623076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.623076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.977797 (E_RNA) where: Base-Base interactions energy: -247.028 where: short stacking energy: -110.698 Base-Backbone interact. energy: 0.401 local terms energy: -134.351115 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -366.244004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.244004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.346848 (E_RNA) where: Base-Base interactions energy: -251.744 where: short stacking energy: -104.588 Base-Backbone interact. energy: -0.572 local terms energy: -114.030306 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -341.066617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.066617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.553322 (E_RNA) where: Base-Base interactions energy: -226.922 where: short stacking energy: -103.621 Base-Backbone interact. energy: -1.002 local terms energy: -113.628996 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -334.356070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.356070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.009982 (E_RNA) where: Base-Base interactions energy: -235.717 where: short stacking energy: -92.315 Base-Backbone interact. energy: -1.124 local terms energy: -98.169776 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -22.990 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: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -325.134088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.134088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.634987 (E_RNA) where: Base-Base interactions energy: -230.918 where: short stacking energy: -86.329 Base-Backbone interact. energy: -1.406 local terms energy: -93.310440 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -20.233 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: 195 Temperature: 0.900000 Total energy: -478.388361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.388361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.712806 (E_RNA) where: Base-Base interactions energy: -324.837 where: short stacking energy: -140.582 Base-Backbone interact. energy: -0.977 local terms energy: -152.898726 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -451.664758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.664758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.891868 (E_RNA) where: Base-Base interactions energy: -300.957 where: short stacking energy: -138.046 Base-Backbone interact. energy: -0.874 local terms energy: -150.060836 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -43.262 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: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -402.329668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.329668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.536724 (E_RNA) where: Base-Base interactions energy: -273.189 where: short stacking energy: -122.451 Base-Backbone interact. energy: 2.451 local terms energy: -131.799073 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -409.747458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.747458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.780856 (E_RNA) where: Base-Base interactions energy: -278.657 where: short stacking energy: -124.854 Base-Backbone interact. energy: -0.010 local terms energy: -131.114034 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -398.657289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.657289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.006541 (E_RNA) where: Base-Base interactions energy: -264.344 where: short stacking energy: -125.919 Base-Backbone interact. energy: -0.379 local terms energy: -134.283427 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -389.589018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.589018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.084044 (E_RNA) where: Base-Base interactions energy: -270.561 where: short stacking energy: -122.649 Base-Backbone interact. energy: -0.981 local terms energy: -118.542291 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -35.120 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: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -368.816236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.816236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.224794 (E_RNA) where: Base-Base interactions energy: -255.833 where: short stacking energy: -100.983 Base-Backbone interact. energy: -0.726 local terms energy: -112.665570 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -343.132109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.132109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.199161 (E_RNA) where: Base-Base interactions energy: -228.988 where: short stacking energy: -95.744 Base-Backbone interact. energy: 1.238 local terms energy: -115.448716 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -26.095 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: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -329.549131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.549131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.718354 (E_RNA) where: Base-Base interactions energy: -225.218 where: short stacking energy: -97.722 Base-Backbone interact. energy: -0.253 local terms energy: -104.247537 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -24.013 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: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -318.400280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.400280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.532494 (E_RNA) where: Base-Base interactions energy: -215.117 where: short stacking energy: -94.922 Base-Backbone interact. energy: -1.089 local terms energy: -103.326807 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -463.622357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.622357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.642563 (E_RNA) where: Base-Base interactions energy: -327.895 where: short stacking energy: -135.928 Base-Backbone interact. energy: -0.439 local terms energy: -135.308928 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -442.294567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.294567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.550035 (E_RNA) where: Base-Base interactions energy: -293.442 where: short stacking energy: -126.779 Base-Backbone interact. energy: -0.376 local terms energy: -148.731431 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -410.663784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.663784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.935211 (E_RNA) where: Base-Base interactions energy: -281.213 where: short stacking energy: -124.819 Base-Backbone interact. energy: 1.499 local terms energy: -131.221909 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -37.271 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: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -395.063303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.063303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.341372 (E_RNA) where: Base-Base interactions energy: -259.490 where: short stacking energy: -104.258 Base-Backbone interact. energy: -0.770 local terms energy: -135.081456 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -392.666324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.666324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.780381 (E_RNA) where: Base-Base interactions energy: -268.224 where: short stacking energy: -113.369 Base-Backbone interact. energy: -1.538 local terms energy: -123.018151 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -402.984455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.984455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.142539 (E_RNA) where: Base-Base interactions energy: -264.992 where: short stacking energy: -123.800 Base-Backbone interact. energy: -0.093 local terms energy: -138.056836 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -35.497 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: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -365.892808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.892808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.937236 (E_RNA) where: Base-Base interactions energy: -245.940 where: short stacking energy: -113.861 Base-Backbone interact. energy: -0.367 local terms energy: -119.630689 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -356.937050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.937050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.122399 (E_RNA) where: Base-Base interactions energy: -241.437 where: short stacking energy: -98.913 Base-Backbone interact. energy: -0.404 local terms energy: -115.281354 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -32.613 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: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -355.830824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.830824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.087964 (E_RNA) where: Base-Base interactions energy: -234.158 where: short stacking energy: -101.585 Base-Backbone interact. energy: 0.026 local terms energy: -121.955774 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -26.232 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: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -316.179289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.179289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.767083 (E_RNA) where: Base-Base interactions energy: -213.935 where: short stacking energy: -88.378 Base-Backbone interact. energy: 0.527 local terms energy: -103.359008 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -21.422 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: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -464.788751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.788751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.179011 (E_RNA) where: Base-Base interactions energy: -311.588 where: short stacking energy: -134.476 Base-Backbone interact. energy: -0.442 local terms energy: -153.149073 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -449.395304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.395304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.702624 (E_RNA) where: Base-Base interactions energy: -302.753 where: short stacking energy: -132.944 Base-Backbone interact. energy: -0.020 local terms energy: -146.929683 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -426.766246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.766246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.897652 (E_RNA) where: Base-Base interactions energy: -279.534 where: short stacking energy: -126.370 Base-Backbone interact. energy: -0.268 local terms energy: -147.095845 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -38.795 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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -402.663356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.663356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.740775 (E_RNA) where: Base-Base interactions energy: -264.356 where: short stacking energy: -116.733 Base-Backbone interact. energy: -0.596 local terms energy: -137.789498 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -392.893596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.893596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.116812 (E_RNA) where: Base-Base interactions energy: -257.606 where: short stacking energy: -104.199 Base-Backbone interact. energy: -0.247 local terms energy: -135.263686 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -378.737389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.737389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.763867 (E_RNA) where: Base-Base interactions energy: -264.899 where: short stacking energy: -110.783 Base-Backbone interact. energy: 1.375 local terms energy: -115.240283 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -28.644 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: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -373.845709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.845709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.934944 (E_RNA) where: Base-Base interactions energy: -248.317 where: short stacking energy: -105.681 Base-Backbone interact. energy: -0.777 local terms energy: -124.841249 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -369.896693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.896693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.010430 (E_RNA) where: Base-Base interactions energy: -251.137 where: short stacking energy: -112.169 Base-Backbone interact. energy: -0.465 local terms energy: -118.407689 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -29.394 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: 197 Temperature: 1.300000 Total energy: -344.127466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.127466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.176307 (E_RNA) where: Base-Base interactions energy: -233.328 where: short stacking energy: -90.411 Base-Backbone interact. energy: 0.425 local terms energy: -111.274115 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -16.050 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: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -334.685906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.685906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.766888 (E_RNA) where: Base-Base interactions energy: -229.785 where: short stacking energy: -103.519 Base-Backbone interact. energy: 2.501 local terms energy: -107.483199 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -26.914 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: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -449.027752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.027752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.211776 (E_RNA) where: Base-Base interactions energy: -306.563 where: short stacking energy: -119.631 Base-Backbone interact. energy: -0.969 local terms energy: -141.679525 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -39.166 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: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -427.545186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.545186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.550565 (E_RNA) where: Base-Base interactions energy: -291.941 where: short stacking energy: -121.440 Base-Backbone interact. energy: -0.174 local terms energy: -135.435146 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 0.005 (S_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: 198 Temperature: 1.000000 Total energy: -418.826619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.826619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.895842 (E_RNA) where: Base-Base interactions energy: -285.919 where: short stacking energy: -124.021 Base-Backbone interact. energy: -0.608 local terms energy: -132.368961 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -429.525630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.525630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.706373 (E_RNA) where: Base-Base interactions energy: -294.586 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.328 local terms energy: -134.792659 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -37.455 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: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -390.548356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.548356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.599773 (E_RNA) where: Base-Base interactions energy: -254.153 where: short stacking energy: -113.280 Base-Backbone interact. energy: -0.049 local terms energy: -136.397838 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -370.927758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.927758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.123909 (E_RNA) where: Base-Base interactions energy: -245.694 where: short stacking energy: -107.117 Base-Backbone interact. energy: -0.971 local terms energy: -124.459330 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -28.007 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: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -379.503992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.503992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.676085 (E_RNA) where: Base-Base interactions energy: -253.858 where: short stacking energy: -108.872 Base-Backbone interact. energy: 1.722 local terms energy: -127.539938 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -358.966992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.966992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.102875 (E_RNA) where: Base-Base interactions energy: -240.910 where: short stacking energy: -102.786 Base-Backbone interact. energy: -0.029 local terms energy: -118.163984 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -32.030 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: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -359.740394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.740394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.020962 (E_RNA) where: Base-Base interactions energy: -250.632 where: short stacking energy: -112.063 Base-Backbone interact. energy: -0.210 local terms energy: -109.178785 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -331.298003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.298003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.631135 (E_RNA) where: Base-Base interactions energy: -227.695 where: short stacking energy: -102.247 Base-Backbone interact. energy: 1.917 local terms energy: -105.852903 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -24.847 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: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -464.734426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.734426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.797029 (E_RNA) where: Base-Base interactions energy: -324.608 where: short stacking energy: -135.856 Base-Backbone interact. energy: -0.695 local terms energy: -139.494498 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -421.462008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.462008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.968541 (E_RNA) where: Base-Base interactions energy: -282.866 where: short stacking energy: -132.202 Base-Backbone interact. energy: -0.011 local terms energy: -139.091349 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -38.602 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: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -414.220010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.220010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.655613 (E_RNA) where: Base-Base interactions energy: -271.459 where: short stacking energy: -124.347 Base-Backbone interact. energy: -0.314 local terms energy: -142.881760 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -399.932745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.932745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.132775 (E_RNA) where: Base-Base interactions energy: -271.240 where: short stacking energy: -112.337 Base-Backbone interact. energy: -1.614 local terms energy: -127.278801 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -28.521 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: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -392.725414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.725414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.824822 (E_RNA) where: Base-Base interactions energy: -262.146 where: short stacking energy: -112.582 Base-Backbone interact. energy: -0.840 local terms energy: -129.838850 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -30.865 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: 199 Temperature: 1.150000 Total energy: -393.346157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.346157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.460749 (E_RNA) where: Base-Base interactions energy: -282.445 where: short stacking energy: -120.353 Base-Backbone interact. energy: -0.870 local terms energy: -110.145934 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -34.175 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: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -384.460987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.460987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.873530 (E_RNA) where: Base-Base interactions energy: -248.848 where: short stacking energy: -114.607 Base-Backbone interact. energy: -1.428 local terms energy: -134.597568 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -34.406 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: 199 Temperature: 1.250000 Total energy: -338.942456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.942456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.093001 (E_RNA) where: Base-Base interactions energy: -228.390 where: short stacking energy: -100.917 Base-Backbone interact. energy: -0.012 local terms energy: -110.691652 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -27.851 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: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -333.427574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.427574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.831374 (E_RNA) where: Base-Base interactions energy: -225.964 where: short stacking energy: -96.168 Base-Backbone interact. energy: -0.104 local terms energy: -107.762924 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -22.546 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: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -339.922079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.922079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.152680 (E_RNA) where: Base-Base interactions energy: -225.922 where: short stacking energy: -102.405 Base-Backbone interact. energy: 2.192 local terms energy: -116.423141 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -476.704659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.704659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.704659 (E_RNA) where: Base-Base interactions energy: -331.076 where: short stacking energy: -143.784 Base-Backbone interact. energy: 1.128 local terms energy: -146.755975 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -432.504032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.504032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.691762 (E_RNA) where: Base-Base interactions energy: -289.920 where: short stacking energy: -134.397 Base-Backbone interact. energy: -0.315 local terms energy: -142.456585 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -395.172197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.172197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.332296 (E_RNA) where: Base-Base interactions energy: -261.368 where: short stacking energy: -117.839 Base-Backbone interact. energy: -0.066 local terms energy: -133.898561 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -388.328797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.328797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.619021 (E_RNA) where: Base-Base interactions energy: -254.702 where: short stacking energy: -117.362 Base-Backbone interact. energy: 0.669 local terms energy: -134.585875 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -394.520838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.520838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.750952 (E_RNA) where: Base-Base interactions energy: -262.403 where: short stacking energy: -113.779 Base-Backbone interact. energy: -0.787 local terms energy: -131.561803 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -34.473 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: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -380.193507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.193507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.229280 (E_RNA) where: Base-Base interactions energy: -272.497 where: short stacking energy: -118.124 Base-Backbone interact. energy: 1.977 local terms energy: -109.708936 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -29.702 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: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -375.078693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.078693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.126738 (E_RNA) where: Base-Base interactions energy: -247.668 where: short stacking energy: -103.045 Base-Backbone interact. energy: -0.465 local terms energy: -126.993922 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -24.393 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: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -349.383440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.383440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.734918 (E_RNA) where: Base-Base interactions energy: -233.600 where: short stacking energy: -103.237 Base-Backbone interact. energy: -0.373 local terms energy: -115.762011 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -21.525 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: 200 Temperature: 1.300000 Total energy: -352.988061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.988061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.304076 (E_RNA) where: Base-Base interactions energy: -230.998 where: short stacking energy: -95.642 Base-Backbone interact. energy: 0.465 local terms energy: -122.770651 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -328.734457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.734457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.033959 (E_RNA) where: Base-Base interactions energy: -230.681 where: short stacking energy: -96.480 Base-Backbone interact. energy: 1.140 local terms energy: -99.493271 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -471.802450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.802450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.953832 (E_RNA) where: Base-Base interactions energy: -323.712 where: short stacking energy: -128.684 Base-Backbone interact. energy: -0.669 local terms energy: -147.572902 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -38.935 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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -435.693771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.693771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.027802 (E_RNA) where: Base-Base interactions energy: -295.512 where: short stacking energy: -133.093 Base-Backbone interact. energy: -0.125 local terms energy: -140.390507 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -415.906505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.906505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.075701 (E_RNA) where: Base-Base interactions energy: -274.565 where: short stacking energy: -129.283 Base-Backbone interact. energy: -0.724 local terms energy: -140.786759 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -36.020 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: 201 Temperature: 1.050000 Total energy: -413.729224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.729224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.278449 (E_RNA) where: Base-Base interactions energy: -276.375 where: short stacking energy: -130.367 Base-Backbone interact. energy: -0.515 local terms energy: -137.388857 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -36.350 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: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -394.711102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.711102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.945663 (E_RNA) where: Base-Base interactions energy: -258.730 where: short stacking energy: -119.550 Base-Backbone interact. energy: -0.135 local terms energy: -136.080766 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -34.365 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: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -388.786939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.786939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.842137 (E_RNA) where: Base-Base interactions energy: -257.647 where: short stacking energy: -119.292 Base-Backbone interact. energy: -0.771 local terms energy: -130.423670 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -31.193 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: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -364.651880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.651880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.203528 (E_RNA) where: Base-Base interactions energy: -244.489 where: short stacking energy: -98.389 Base-Backbone interact. energy: -0.487 local terms energy: -120.227278 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -346.662117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.662117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.809022 (E_RNA) where: Base-Base interactions energy: -230.295 where: short stacking energy: -94.694 Base-Backbone interact. energy: -0.579 local terms energy: -115.934918 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -338.208933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.208933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.401097 (E_RNA) where: Base-Base interactions energy: -226.349 where: short stacking energy: -93.584 Base-Backbone interact. energy: -0.474 local terms energy: -111.578247 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -330.922189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.922189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.060418 (E_RNA) where: Base-Base interactions energy: -234.168 where: short stacking energy: -109.299 Base-Backbone interact. energy: -0.148 local terms energy: -96.744461 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -23.116 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: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -472.880004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.880004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.998086 (E_RNA) where: Base-Base interactions energy: -324.926 where: short stacking energy: -133.000 Base-Backbone interact. energy: -0.193 local terms energy: -147.878800 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -38.975 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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -431.096492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.096492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.384156 (E_RNA) where: Base-Base interactions energy: -290.891 where: short stacking energy: -132.898 Base-Backbone interact. energy: -0.045 local terms energy: -140.448227 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -35.657 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: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -423.784749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.784749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.884950 (E_RNA) where: Base-Base interactions energy: -292.878 where: short stacking energy: -118.774 Base-Backbone interact. energy: -1.049 local terms energy: -129.958177 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -404.238217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.238217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.472710 (E_RNA) where: Base-Base interactions energy: -278.194 where: short stacking energy: -128.054 Base-Backbone interact. energy: 1.162 local terms energy: -127.440762 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -32.029 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: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -389.122067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.122067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.209467 (E_RNA) where: Base-Base interactions energy: -257.300 where: short stacking energy: -106.629 Base-Backbone interact. energy: -1.076 local terms energy: -130.834112 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -389.671508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.671508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.031138 (E_RNA) where: Base-Base interactions energy: -261.513 where: short stacking energy: -111.665 Base-Backbone interact. energy: -0.609 local terms energy: -127.909503 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -27.584 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: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -356.125353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.125353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.343937 (E_RNA) where: Base-Base interactions energy: -251.617 where: short stacking energy: -108.917 Base-Backbone interact. energy: -0.339 local terms energy: -104.388145 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -354.626617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.626617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.795718 (E_RNA) where: Base-Base interactions energy: -243.361 where: short stacking energy: -107.148 Base-Backbone interact. energy: -0.719 local terms energy: -110.715686 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -351.978551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.978551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.303421 (E_RNA) where: Base-Base interactions energy: -230.148 where: short stacking energy: -94.471 Base-Backbone interact. energy: 1.307 local terms energy: -123.462206 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -25.276 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: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -321.607294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.607294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.534825 (E_RNA) where: Base-Base interactions energy: -224.241 where: short stacking energy: -89.681 Base-Backbone interact. energy: 0.223 local terms energy: -98.516609 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -471.458336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.458336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.587257 (E_RNA) where: Base-Base interactions energy: -325.085 where: short stacking energy: -132.455 Base-Backbone interact. energy: -1.062 local terms energy: -145.439899 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -416.133793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.133793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.392578 (E_RNA) where: Base-Base interactions energy: -277.371 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.128 local terms energy: -138.893628 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -37.904 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: 203 Temperature: 1.000000 Total energy: -414.386269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.386269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.481757 (E_RNA) where: Base-Base interactions energy: -271.894 where: short stacking energy: -119.877 Base-Backbone interact. energy: -0.286 local terms energy: -142.301922 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -404.921067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.921067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.178429 (E_RNA) where: Base-Base interactions energy: -265.066 where: short stacking energy: -110.633 Base-Backbone interact. energy: -0.285 local terms energy: -139.827147 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -397.414975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.414975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.876284 (E_RNA) where: Base-Base interactions energy: -269.848 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.107 local terms energy: -127.921356 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -410.092552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.092552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.212775 (E_RNA) where: Base-Base interactions energy: -274.619 where: short stacking energy: -116.336 Base-Backbone interact. energy: -0.241 local terms energy: -135.352813 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -365.867395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.867395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.583629 (E_RNA) where: Base-Base interactions energy: -248.468 where: short stacking energy: -109.901 Base-Backbone interact. energy: -1.661 local terms energy: -116.455101 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -351.288153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.288153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.483521 (E_RNA) where: Base-Base interactions energy: -234.169 where: short stacking energy: -99.755 Base-Backbone interact. energy: -0.133 local terms energy: -117.181333 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -339.479501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.479501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.713614 (E_RNA) where: Base-Base interactions energy: -238.511 where: short stacking energy: -96.187 Base-Backbone interact. energy: 0.334 local terms energy: -101.536659 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -20.588 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: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -323.950828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.950828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.120020 (E_RNA) where: Base-Base interactions energy: -219.862 where: short stacking energy: -83.904 Base-Backbone interact. energy: -0.296 local terms energy: -103.961998 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -14.211 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -477.973837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.973837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.102432 (E_RNA) where: Base-Base interactions energy: -334.539 where: short stacking energy: -133.433 Base-Backbone interact. energy: -2.672 local terms energy: -140.891544 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -431.089805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.089805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.259805 (E_RNA) where: Base-Base interactions energy: -279.989 where: short stacking energy: -130.080 Base-Backbone interact. energy: -0.219 local terms energy: -151.051880 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -35.830 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: 204 Temperature: 1.000000 Total energy: -413.937260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.937260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.250908 (E_RNA) where: Base-Base interactions energy: -275.409 where: short stacking energy: -131.503 Base-Backbone interact. energy: -0.385 local terms energy: -138.456987 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -397.914365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.914365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.938753 (E_RNA) where: Base-Base interactions energy: -258.804 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.456 local terms energy: -138.678147 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -379.105286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.105286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.427071 (E_RNA) where: Base-Base interactions energy: -257.393 where: short stacking energy: -122.268 Base-Backbone interact. energy: -0.122 local terms energy: -121.911741 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -394.995104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.995104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.496112 (E_RNA) where: Base-Base interactions energy: -274.894 where: short stacking energy: -126.235 Base-Backbone interact. energy: -0.120 local terms energy: -120.482377 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -368.136316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.136316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.364339 (E_RNA) where: Base-Base interactions energy: -245.957 where: short stacking energy: -111.558 Base-Backbone interact. energy: -0.504 local terms energy: -121.902917 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -29.235 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: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -344.524451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.524451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.641126 (E_RNA) where: Base-Base interactions energy: -235.177 where: short stacking energy: -101.177 Base-Backbone interact. energy: -0.628 local terms energy: -108.836857 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -20.663 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -357.162645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.162645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.466096 (E_RNA) where: Base-Base interactions energy: -235.735 where: short stacking energy: -100.211 Base-Backbone interact. energy: -0.074 local terms energy: -121.657016 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -325.969730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.969730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.062744 (E_RNA) where: Base-Base interactions energy: -225.655 where: short stacking energy: -96.261 Base-Backbone interact. energy: -0.501 local terms energy: -99.906542 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -20.248 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: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -458.205347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.205347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.309228 (E_RNA) where: Base-Base interactions energy: -319.308 where: short stacking energy: -128.456 Base-Backbone interact. energy: -0.941 local terms energy: -138.060854 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -439.424430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.424430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.623751 (E_RNA) where: Base-Base interactions energy: -301.637 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.112 local terms energy: -137.874460 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -417.161554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.161554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.294537 (E_RNA) where: Base-Base interactions energy: -280.512 where: short stacking energy: -125.399 Base-Backbone interact. energy: -1.624 local terms energy: -135.159028 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -32.245 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: 205 Temperature: 1.050000 Total energy: -417.011354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.011354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.399926 (E_RNA) where: Base-Base interactions energy: -281.755 where: short stacking energy: -120.400 Base-Backbone interact. energy: -0.238 local terms energy: -135.406222 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -387.371372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.371372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.702019 (E_RNA) where: Base-Base interactions energy: -254.984 where: short stacking energy: -123.022 Base-Backbone interact. energy: -0.294 local terms energy: -132.424206 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -390.700088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.700088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.952424 (E_RNA) where: Base-Base interactions energy: -264.681 where: short stacking energy: -113.658 Base-Backbone interact. energy: 0.204 local terms energy: -126.475060 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -34.963 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: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -363.207415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.207415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.984248 (E_RNA) where: Base-Base interactions energy: -246.387 where: short stacking energy: -111.346 Base-Backbone interact. energy: 0.012 local terms energy: -117.608966 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -354.443566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.443566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.911591 (E_RNA) where: Base-Base interactions energy: -233.345 where: short stacking energy: -90.437 Base-Backbone interact. energy: -0.420 local terms energy: -121.146548 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -29.324 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: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -334.575965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.575965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.733154 (E_RNA) where: Base-Base interactions energy: -232.585 where: short stacking energy: -95.922 Base-Backbone interact. energy: -1.022 local terms energy: -101.126390 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -325.050834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.050834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.949100 (E_RNA) where: Base-Base interactions energy: -219.793 where: short stacking energy: -90.245 Base-Backbone interact. energy: -1.032 local terms energy: -105.123780 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -444.812197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.812197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.332106 (E_RNA) where: Base-Base interactions energy: -290.565 where: short stacking energy: -143.813 Base-Backbone interact. energy: -0.760 local terms energy: -154.006978 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -42.198 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: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -458.777805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.777805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.979581 (E_RNA) where: Base-Base interactions energy: -320.857 where: short stacking energy: -125.552 Base-Backbone interact. energy: -0.461 local terms energy: -137.661503 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -36.950 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -416.531933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.531933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.000925 (E_RNA) where: Base-Base interactions energy: -273.410 where: short stacking energy: -125.761 Base-Backbone interact. energy: -0.439 local terms energy: -143.152147 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -399.292129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.292129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.326650 (E_RNA) where: Base-Base interactions energy: -264.176 where: short stacking energy: -115.853 Base-Backbone interact. energy: -0.341 local terms energy: -134.809287 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -28.637 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: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -395.490212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.490212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.556202 (E_RNA) where: Base-Base interactions energy: -267.162 where: short stacking energy: -111.427 Base-Backbone interact. energy: -1.212 local terms energy: -127.181630 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -369.363001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.363001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.386769 (E_RNA) where: Base-Base interactions energy: -247.263 where: short stacking energy: -116.993 Base-Backbone interact. energy: -0.176 local terms energy: -122.947605 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -409.408138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.408138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.563171 (E_RNA) where: Base-Base interactions energy: -276.540 where: short stacking energy: -118.661 Base-Backbone interact. energy: -0.185 local terms energy: -132.838568 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -36.610 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: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -364.185205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.185205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.491843 (E_RNA) where: Base-Base interactions energy: -241.625 where: short stacking energy: -107.601 Base-Backbone interact. energy: 0.734 local terms energy: -123.600920 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -29.040 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: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -343.646746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.646746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.033202 (E_RNA) where: Base-Base interactions energy: -238.027 where: short stacking energy: -102.588 Base-Backbone interact. energy: 0.917 local terms energy: -106.923361 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -338.729147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.729147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.318096 (E_RNA) where: Base-Base interactions energy: -239.564 where: short stacking energy: -96.028 Base-Backbone interact. energy: -0.983 local terms energy: -98.771034 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -17.195 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: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -444.710275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.710275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.030193 (E_RNA) where: Base-Base interactions energy: -295.872 where: short stacking energy: -138.678 Base-Backbone interact. energy: -1.261 local terms energy: -147.896336 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -430.529656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.529656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.727678 (E_RNA) where: Base-Base interactions energy: -294.201 where: short stacking energy: -139.228 Base-Backbone interact. energy: -0.778 local terms energy: -135.748438 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -38.075 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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -447.642975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.642975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.017944 (E_RNA) where: Base-Base interactions energy: -318.193 where: short stacking energy: -135.891 Base-Backbone interact. energy: 0.017 local terms energy: -129.842640 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -44.025 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: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -402.896689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.896689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.036154 (E_RNA) where: Base-Base interactions energy: -279.209 where: short stacking energy: -113.281 Base-Backbone interact. energy: -0.132 local terms energy: -123.694971 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -405.701795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.701795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.856445 (E_RNA) where: Base-Base interactions energy: -272.968 where: short stacking energy: -131.315 Base-Backbone interact. energy: -0.632 local terms energy: -133.257359 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 1.155 (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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -396.001019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.001019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.158341 (E_RNA) where: Base-Base interactions energy: -270.880 where: short stacking energy: -126.883 Base-Backbone interact. energy: -0.873 local terms energy: -124.404967 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -379.932081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.932081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.194658 (E_RNA) where: Base-Base interactions energy: -255.182 where: short stacking energy: -117.999 Base-Backbone interact. energy: -0.102 local terms energy: -124.910240 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -34.060 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: 207 Temperature: 1.250000 Total energy: -359.557271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.557271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.791527 (E_RNA) where: Base-Base interactions energy: -252.430 where: short stacking energy: -101.209 Base-Backbone interact. energy: -0.246 local terms energy: -107.115930 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -27.035 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: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -355.179738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.179738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.258430 (E_RNA) where: Base-Base interactions energy: -235.258 where: short stacking energy: -96.103 Base-Backbone interact. energy: -0.094 local terms energy: -119.906735 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -22.565 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: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -351.973412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.973412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.229017 (E_RNA) where: Base-Base interactions energy: -231.435 where: short stacking energy: -110.306 Base-Backbone interact. energy: 0.816 local terms energy: -121.610502 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -30.976 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: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -443.953064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.953064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.093682 (E_RNA) where: Base-Base interactions energy: -294.196 where: short stacking energy: -140.350 Base-Backbone interact. energy: -1.292 local terms energy: -148.606280 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -429.847084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.847084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.018090 (E_RNA) where: Base-Base interactions energy: -289.445 where: short stacking energy: -121.776 Base-Backbone interact. energy: -0.347 local terms energy: -140.225691 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -449.843157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.843157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.265422 (E_RNA) where: Base-Base interactions energy: -310.192 where: short stacking energy: -130.204 Base-Backbone interact. energy: -1.797 local terms energy: -138.276365 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -42.819 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: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -432.687638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.687638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.928017 (E_RNA) where: Base-Base interactions energy: -285.360 where: short stacking energy: -132.812 Base-Backbone interact. energy: -0.436 local terms energy: -147.131724 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -38.501 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: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -378.905139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.905139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.103811 (E_RNA) where: Base-Base interactions energy: -250.932 where: short stacking energy: -103.439 Base-Backbone interact. energy: -0.067 local terms energy: -128.104601 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -386.802580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.802580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.552896 (E_RNA) where: Base-Base interactions energy: -244.723 where: short stacking energy: -116.867 Base-Backbone interact. energy: -0.182 local terms energy: -142.648130 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -380.938529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.938529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.152956 (E_RNA) where: Base-Base interactions energy: -261.423 where: short stacking energy: -118.312 Base-Backbone interact. energy: 0.118 local terms energy: -119.848335 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -28.393 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: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -365.047332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.047332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.210449 (E_RNA) where: Base-Base interactions energy: -251.290 where: short stacking energy: -111.607 Base-Backbone interact. energy: -0.052 local terms energy: -113.868827 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -339.184066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.184066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.295608 (E_RNA) where: Base-Base interactions energy: -225.883 where: short stacking energy: -96.841 Base-Backbone interact. energy: -0.757 local terms energy: -112.656213 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -28.581 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: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -321.589352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.589352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.978298 (E_RNA) where: Base-Base interactions energy: -223.152 where: short stacking energy: -97.569 Base-Backbone interact. energy: -0.535 local terms energy: -98.290871 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -21.227 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: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -444.511869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.511869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.775332 (E_RNA) where: Base-Base interactions energy: -298.649 where: short stacking energy: -135.582 Base-Backbone interact. energy: -0.415 local terms energy: -145.711124 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -36.682 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: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -462.733690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.733690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.849144 (E_RNA) where: Base-Base interactions energy: -315.179 where: short stacking energy: -130.896 Base-Backbone interact. energy: -0.157 local terms energy: -147.512307 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -42.078 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: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -420.985383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.985383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.056664 (E_RNA) where: Base-Base interactions energy: -279.571 where: short stacking energy: -122.929 Base-Backbone interact. energy: 0.378 local terms energy: -141.863564 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -410.015862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.015862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.059153 (E_RNA) where: Base-Base interactions energy: -274.394 where: short stacking energy: -129.279 Base-Backbone interact. energy: 0.691 local terms energy: -136.355859 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -34.694 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: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -379.188639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.188639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.213037 (E_RNA) where: Base-Base interactions energy: -256.677 where: short stacking energy: -109.626 Base-Backbone interact. energy: 0.289 local terms energy: -122.825107 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -378.382332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.382332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.640868 (E_RNA) where: Base-Base interactions energy: -247.255 where: short stacking energy: -119.219 Base-Backbone interact. energy: -0.465 local terms energy: -130.920769 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -386.252938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.252938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.467450 (E_RNA) where: Base-Base interactions energy: -262.285 where: short stacking energy: -111.231 Base-Backbone interact. energy: -0.083 local terms energy: -124.099469 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -348.684626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.684626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.800277 (E_RNA) where: Base-Base interactions energy: -224.685 where: short stacking energy: -101.232 Base-Backbone interact. energy: -0.449 local terms energy: -123.666554 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -29.545 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: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -352.964855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.964855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.548228 (E_RNA) where: Base-Base interactions energy: -228.410 where: short stacking energy: -100.390 Base-Backbone interact. energy: -0.775 local terms energy: -124.362737 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -320.609670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.609670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.802246 (E_RNA) where: Base-Base interactions energy: -212.323 where: short stacking energy: -88.538 Base-Backbone interact. energy: 0.255 local terms energy: -108.734880 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -21.614 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: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -467.903616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.903616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.087228 (E_RNA) where: Base-Base interactions energy: -330.710 where: short stacking energy: -133.964 Base-Backbone interact. energy: -1.560 local terms energy: -135.817202 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -42.106 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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -438.699281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.699281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.817578 (E_RNA) where: Base-Base interactions energy: -302.311 where: short stacking energy: -131.459 Base-Backbone interact. energy: -0.059 local terms energy: -136.448050 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -36.619 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: 210 Temperature: 1.000000 Total energy: -440.517656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.517656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.075496 (E_RNA) where: Base-Base interactions energy: -296.119 where: short stacking energy: -139.303 Base-Backbone interact. energy: -0.773 local terms energy: -144.183966 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -36.697 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: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -390.622654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.622654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.705680 (E_RNA) where: Base-Base interactions energy: -268.453 where: short stacking energy: -120.707 Base-Backbone interact. energy: 0.231 local terms energy: -122.483858 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -27.306 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: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -403.066434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.066434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.750169 (E_RNA) where: Base-Base interactions energy: -269.975 where: short stacking energy: -117.365 Base-Backbone interact. energy: 1.332 local terms energy: -135.107262 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -393.838104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.838104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.105134 (E_RNA) where: Base-Base interactions energy: -264.973 where: short stacking energy: -122.398 Base-Backbone interact. energy: -0.776 local terms energy: -128.356180 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -382.729430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.729430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.958693 (E_RNA) where: Base-Base interactions energy: -261.895 where: short stacking energy: -123.387 Base-Backbone interact. energy: -0.606 local terms energy: -120.458243 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -356.092065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.092065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.272501 (E_RNA) where: Base-Base interactions energy: -236.297 where: short stacking energy: -100.153 Base-Backbone interact. energy: -0.405 local terms energy: -119.570376 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -340.211517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.211517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.653896 (E_RNA) where: Base-Base interactions energy: -232.134 where: short stacking energy: -96.688 Base-Backbone interact. energy: -0.817 local terms energy: -108.702163 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -334.765894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.765894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.866055 (E_RNA) where: Base-Base interactions energy: -224.104 where: short stacking energy: -96.380 Base-Backbone interact. energy: 0.997 local terms energy: -111.758333 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -21.916 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: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -468.025901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.025901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.188133 (E_RNA) where: Base-Base interactions energy: -316.925 where: short stacking energy: -133.599 Base-Backbone interact. energy: -0.308 local terms energy: -150.955561 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -439.167821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.167821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.323893 (E_RNA) where: Base-Base interactions energy: -291.088 where: short stacking energy: -128.071 Base-Backbone interact. energy: -0.306 local terms energy: -147.929777 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -36.085 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: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -425.742636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.742636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.781999 (E_RNA) where: Base-Base interactions energy: -288.571 where: short stacking energy: -123.993 Base-Backbone interact. energy: -1.825 local terms energy: -135.386329 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -38.227 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: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -432.922090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.922090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.087289 (E_RNA) where: Base-Base interactions energy: -295.820 where: short stacking energy: -138.162 Base-Backbone interact. energy: -0.937 local terms energy: -136.330412 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -370.336989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.336989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.446282 (E_RNA) where: Base-Base interactions energy: -239.417 where: short stacking energy: -102.125 Base-Backbone interact. energy: -0.416 local terms energy: -130.612454 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -386.868280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.868280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.141765 (E_RNA) where: Base-Base interactions energy: -263.710 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.208 local terms energy: -123.224367 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -24.836 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: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -372.644708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.644708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.921853 (E_RNA) where: Base-Base interactions energy: -254.636 where: short stacking energy: -112.814 Base-Backbone interact. energy: -0.496 local terms energy: -117.789536 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -377.079428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.079428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.201528 (E_RNA) where: Base-Base interactions energy: -252.850 where: short stacking energy: -118.891 Base-Backbone interact. energy: 1.762 local terms energy: -126.112754 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -338.905977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.905977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.065102 (E_RNA) where: Base-Base interactions energy: -224.309 where: short stacking energy: -97.279 Base-Backbone interact. energy: -0.164 local terms energy: -114.592132 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -18.987 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: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -331.219936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.219936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.504350 (E_RNA) where: Base-Base interactions energy: -214.914 where: short stacking energy: -85.244 Base-Backbone interact. energy: -0.439 local terms energy: -116.151021 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -18.195 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: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -460.415466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.415466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.576447 (E_RNA) where: Base-Base interactions energy: -320.773 where: short stacking energy: -132.011 Base-Backbone interact. energy: -0.043 local terms energy: -139.759990 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -36.384 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: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -424.209081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.209081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.446262 (E_RNA) where: Base-Base interactions energy: -281.667 where: short stacking energy: -133.467 Base-Backbone interact. energy: -0.346 local terms energy: -142.432401 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -459.456851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.456851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.714646 (E_RNA) where: Base-Base interactions energy: -301.216 where: short stacking energy: -140.064 Base-Backbone interact. energy: -0.331 local terms energy: -158.167574 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -404.165705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.165705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.239050 (E_RNA) where: Base-Base interactions energy: -263.919 where: short stacking energy: -123.321 Base-Backbone interact. energy: -0.293 local terms energy: -140.027665 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -371.854398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.854398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.953853 (E_RNA) where: Base-Base interactions energy: -246.555 where: short stacking energy: -99.371 Base-Backbone interact. energy: -0.222 local terms energy: -125.176917 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -28.843 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: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -366.791954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.791954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.936692 (E_RNA) where: Base-Base interactions energy: -257.022 where: short stacking energy: -105.078 Base-Backbone interact. energy: -0.876 local terms energy: -109.038607 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -366.153164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.153164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.554017 (E_RNA) where: Base-Base interactions energy: -247.480 where: short stacking energy: -114.058 Base-Backbone interact. energy: -0.637 local terms energy: -118.436189 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -342.585241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.585241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.786874 (E_RNA) where: Base-Base interactions energy: -229.338 where: short stacking energy: -100.264 Base-Backbone interact. energy: 1.127 local terms energy: -114.575900 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -344.621882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.621882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.979742 (E_RNA) where: Base-Base interactions energy: -222.544 where: short stacking energy: -95.586 Base-Backbone interact. energy: -0.802 local terms energy: -121.634526 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -24.687 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: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -317.469912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.469912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.572717 (E_RNA) where: Base-Base interactions energy: -211.474 where: short stacking energy: -79.948 Base-Backbone interact. energy: 0.707 local terms energy: -106.806104 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -22.866 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: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -472.082729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.082729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.319944 (E_RNA) where: Base-Base interactions energy: -313.831 where: short stacking energy: -130.707 Base-Backbone interact. energy: -0.304 local terms energy: -158.184997 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -35.125 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: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -454.316539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.316539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.485465 (E_RNA) where: Base-Base interactions energy: -309.120 where: short stacking energy: -142.803 Base-Backbone interact. energy: 0.761 local terms energy: -146.125744 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -41.011 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -416.804438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.804438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.535669 (E_RNA) where: Base-Base interactions energy: -280.466 where: short stacking energy: -126.313 Base-Backbone interact. energy: -0.091 local terms energy: -136.978429 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -396.688259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.688259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.814820 (E_RNA) where: Base-Base interactions energy: -264.696 where: short stacking energy: -122.729 Base-Backbone interact. energy: 0.733 local terms energy: -132.852568 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -34.214 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: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -412.931905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.931905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.029931 (E_RNA) where: Base-Base interactions energy: -274.560 where: short stacking energy: -134.897 Base-Backbone interact. energy: -0.109 local terms energy: -138.361599 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -35.691 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: 213 Temperature: 1.150000 Total energy: -377.281357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.281357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.750588 (E_RNA) where: Base-Base interactions energy: -248.131 where: short stacking energy: -115.004 Base-Backbone interact. energy: -1.053 local terms energy: -128.566534 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -25.220 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: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -373.777172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.777172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.090244 (E_RNA) where: Base-Base interactions energy: -256.321 where: short stacking energy: -106.496 Base-Backbone interact. energy: 1.052 local terms energy: -118.821231 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -33.201 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: 213 Temperature: 1.250000 Total energy: -352.222249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.222249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.349754 (E_RNA) where: Base-Base interactions energy: -238.016 where: short stacking energy: -94.122 Base-Backbone interact. energy: -0.127 local terms energy: -114.206658 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -330.973019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.973019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.070449 (E_RNA) where: Base-Base interactions energy: -229.334 where: short stacking energy: -98.084 Base-Backbone interact. energy: -0.069 local terms energy: -101.666946 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -18.990 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: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -313.710363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.710363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.969379 (E_RNA) where: Base-Base interactions energy: -207.058 where: short stacking energy: -83.202 Base-Backbone interact. energy: -0.486 local terms energy: -106.424650 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -22.630 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: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -468.035812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.035812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.083083 (E_RNA) where: Base-Base interactions energy: -316.292 where: short stacking energy: -148.982 Base-Backbone interact. energy: 1.797 local terms energy: -153.588586 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -44.084 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: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -457.638847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.638847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.059667 (E_RNA) where: Base-Base interactions energy: -314.391 where: short stacking energy: -136.042 Base-Backbone interact. energy: -0.233 local terms energy: -143.436213 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -423.261596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.261596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.475172 (E_RNA) where: Base-Base interactions energy: -281.740 where: short stacking energy: -123.845 Base-Backbone interact. energy: -0.240 local terms energy: -141.495159 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -440.259039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.259039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.427783 (E_RNA) where: Base-Base interactions energy: -302.418 where: short stacking energy: -126.788 Base-Backbone interact. energy: -1.625 local terms energy: -136.384696 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -378.208718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.208718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.252015 (E_RNA) where: Base-Base interactions energy: -256.800 where: short stacking energy: -110.893 Base-Backbone interact. energy: -0.245 local terms energy: -121.207378 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -382.399650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.399650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.732334 (E_RNA) where: Base-Base interactions energy: -260.974 where: short stacking energy: -112.083 Base-Backbone interact. energy: -0.730 local terms energy: -121.028260 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -372.561355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.561355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.757550 (E_RNA) where: Base-Base interactions energy: -239.358 where: short stacking energy: -104.796 Base-Backbone interact. energy: -0.398 local terms energy: -133.001422 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -34.392 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: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -353.296519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.296519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.386322 (E_RNA) where: Base-Base interactions energy: -232.864 where: short stacking energy: -103.053 Base-Backbone interact. energy: -0.118 local terms energy: -120.404929 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -335.550574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.550574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.961234 (E_RNA) where: Base-Base interactions energy: -221.738 where: short stacking energy: -100.041 Base-Backbone interact. energy: 0.116 local terms energy: -114.339168 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -26.508 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: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -323.684806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.684806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.988862 (E_RNA) where: Base-Base interactions energy: -216.970 where: short stacking energy: -77.899 Base-Backbone interact. energy: -0.923 local terms energy: -106.095536 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -20.029 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: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -477.271705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.271705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.445790 (E_RNA) where: Base-Base interactions energy: -319.307 where: short stacking energy: -145.714 Base-Backbone interact. energy: 0.446 local terms energy: -158.584833 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -48.742 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: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -457.841714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.841714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.063623 (E_RNA) where: Base-Base interactions energy: -318.213 where: short stacking energy: -127.341 Base-Backbone interact. energy: -0.208 local terms energy: -139.642553 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -37.593 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: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -416.753274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.753274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.990823 (E_RNA) where: Base-Base interactions energy: -282.470 where: short stacking energy: -121.576 Base-Backbone interact. energy: -0.188 local terms energy: -134.333023 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -431.671422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.671422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.139585 (E_RNA) where: Base-Base interactions energy: -289.118 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.071 local terms energy: -142.950282 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -380.637708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.637708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.683710 (E_RNA) where: Base-Base interactions energy: -261.841 where: short stacking energy: -117.448 Base-Backbone interact. energy: -0.325 local terms energy: -118.518394 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -28.557 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: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -370.705971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.705971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.001603 (E_RNA) where: Base-Base interactions energy: -247.324 where: short stacking energy: -118.391 Base-Backbone interact. energy: -0.049 local terms energy: -123.628282 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -32.571 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: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -386.314257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.314257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.371410 (E_RNA) where: Base-Base interactions energy: -258.686 where: short stacking energy: -108.523 Base-Backbone interact. energy: -0.590 local terms energy: -127.095339 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -369.383725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.383725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.797444 (E_RNA) where: Base-Base interactions energy: -238.295 where: short stacking energy: -106.620 Base-Backbone interact. energy: -0.097 local terms energy: -131.404814 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -368.200094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.200094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.370146 (E_RNA) where: Base-Base interactions energy: -251.219 where: short stacking energy: -113.846 Base-Backbone interact. energy: 0.291 local terms energy: -117.441499 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -319.023937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.023937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.440110 (E_RNA) where: Base-Base interactions energy: -202.827 where: short stacking energy: -86.532 Base-Backbone interact. energy: -0.822 local terms energy: -115.791119 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -460.673777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.673777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.898013 (E_RNA) where: Base-Base interactions energy: -314.328 where: short stacking energy: -125.690 Base-Backbone interact. energy: -0.881 local terms energy: -145.688825 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -462.657141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.657141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.188045 (E_RNA) where: Base-Base interactions energy: -313.144 where: short stacking energy: -140.606 Base-Backbone interact. energy: 0.684 local terms energy: -150.728041 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -43.410 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: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -414.182852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.182852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.446209 (E_RNA) where: Base-Base interactions energy: -287.741 where: short stacking energy: -129.728 Base-Backbone interact. energy: -0.423 local terms energy: -126.281692 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -34.966 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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -412.991973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.991973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.081534 (E_RNA) where: Base-Base interactions energy: -272.536 where: short stacking energy: -106.962 Base-Backbone interact. energy: -0.115 local terms energy: -140.430458 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -384.006656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.006656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.521965 (E_RNA) where: Base-Base interactions energy: -251.736 where: short stacking energy: -110.054 Base-Backbone interact. energy: -1.649 local terms energy: -131.136882 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -375.288907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.288907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.623819 (E_RNA) where: Base-Base interactions energy: -249.871 where: short stacking energy: -107.761 Base-Backbone interact. energy: -0.102 local terms energy: -125.651468 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -31.897 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: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -379.950173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.950173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.279381 (E_RNA) where: Base-Base interactions energy: -259.180 where: short stacking energy: -107.753 Base-Backbone interact. energy: -0.866 local terms energy: -120.233401 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -361.622413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.622413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.628526 (E_RNA) where: Base-Base interactions energy: -236.133 where: short stacking energy: -107.148 Base-Backbone interact. energy: -0.712 local terms energy: -124.784215 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -27.800 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: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -342.458497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.458497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.045709 (E_RNA) where: Base-Base interactions energy: -227.720 where: short stacking energy: -108.735 Base-Backbone interact. energy: -1.432 local terms energy: -113.894260 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -33.321 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: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -310.145370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.145370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.971887 (E_RNA) where: Base-Base interactions energy: -199.043 where: short stacking energy: -81.473 Base-Backbone interact. energy: -0.715 local terms energy: -111.213510 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -21.683 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: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -458.115785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.115785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.988646 (E_RNA) where: Base-Base interactions energy: -327.438 where: short stacking energy: -128.343 Base-Backbone interact. energy: -0.267 local terms energy: -131.283940 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -38.402 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: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -451.009417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.009417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.392234 (E_RNA) where: Base-Base interactions energy: -307.388 where: short stacking energy: -150.672 Base-Backbone interact. energy: -0.066 local terms energy: -143.938446 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -45.231 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: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -395.291080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.291080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.527396 (E_RNA) where: Base-Base interactions energy: -262.994 where: short stacking energy: -116.748 Base-Backbone interact. energy: -1.339 local terms energy: -131.194274 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -411.922429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.922429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.986164 (E_RNA) where: Base-Base interactions energy: -281.167 where: short stacking energy: -128.707 Base-Backbone interact. energy: -0.080 local terms energy: -130.738927 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -392.335670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.335670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.613031 (E_RNA) where: Base-Base interactions energy: -263.811 where: short stacking energy: -114.122 Base-Backbone interact. energy: -0.164 local terms energy: -128.638553 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -368.571711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.571711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.162916 (E_RNA) where: Base-Base interactions energy: -254.650 where: short stacking energy: -117.346 Base-Backbone interact. energy: 0.267 local terms energy: -114.779279 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -377.571456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.571456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.002307 (E_RNA) where: Base-Base interactions energy: -260.970 where: short stacking energy: -121.993 Base-Backbone interact. energy: -0.352 local terms energy: -116.679868 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -357.880083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.880083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.421625 (E_RNA) where: Base-Base interactions energy: -235.192 where: short stacking energy: -107.860 Base-Backbone interact. energy: -0.390 local terms energy: -122.839673 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -341.640812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.640812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.855236 (E_RNA) where: Base-Base interactions energy: -245.511 where: short stacking energy: -109.021 Base-Backbone interact. energy: 1.265 local terms energy: -97.608916 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -29.612 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: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -332.105501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.105501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.371767 (E_RNA) where: Base-Base interactions energy: -217.052 where: short stacking energy: -96.445 Base-Backbone interact. energy: -0.583 local terms energy: -114.736873 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -28.462 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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -470.051361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.051361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.061640 (E_RNA) where: Base-Base interactions energy: -318.403 where: short stacking energy: -140.036 Base-Backbone interact. energy: -0.736 local terms energy: -150.922164 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -434.083635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.083635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.233884 (E_RNA) where: Base-Base interactions energy: -295.087 where: short stacking energy: -120.304 Base-Backbone interact. energy: -1.072 local terms energy: -138.075033 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -422.402101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.402101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.554679 (E_RNA) where: Base-Base interactions energy: -275.447 where: short stacking energy: -127.896 Base-Backbone interact. energy: 1.695 local terms energy: -148.801856 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -35.766 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: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -392.774241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.774241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.932519 (E_RNA) where: Base-Base interactions energy: -251.835 where: short stacking energy: -114.165 Base-Backbone interact. energy: -0.028 local terms energy: -141.070199 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -32.401 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: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -407.116957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.116957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.538530 (E_RNA) where: Base-Base interactions energy: -277.341 where: short stacking energy: -116.657 Base-Backbone interact. energy: -1.192 local terms energy: -129.005391 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -36.545 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: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -385.632835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.632835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.673182 (E_RNA) where: Base-Base interactions energy: -252.812 where: short stacking energy: -110.547 Base-Backbone interact. energy: -0.257 local terms energy: -132.604195 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -360.071353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.071353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.188844 (E_RNA) where: Base-Base interactions energy: -242.378 where: short stacking energy: -118.736 Base-Backbone interact. energy: -0.759 local terms energy: -117.052184 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -30.886 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: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -324.828944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.828944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.124784 (E_RNA) where: Base-Base interactions energy: -213.193 where: short stacking energy: -87.124 Base-Backbone interact. energy: 0.537 local terms energy: -112.468195 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -345.473223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.473223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.473223 (E_RNA) where: Base-Base interactions energy: -238.635 where: short stacking energy: -100.270 Base-Backbone interact. energy: 0.504 local terms energy: -107.342890 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -27.162 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: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -326.548371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.548371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.917230 (E_RNA) where: Base-Base interactions energy: -228.031 where: short stacking energy: -88.300 Base-Backbone interact. energy: -0.357 local terms energy: -98.528984 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -22.260 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: 219 Temperature: 0.900000 Total energy: -455.398460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.398460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.439244 (E_RNA) where: Base-Base interactions energy: -301.756 where: short stacking energy: -134.343 Base-Backbone interact. energy: -0.027 local terms energy: -153.656024 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -430.786957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.786957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.984386 (E_RNA) where: Base-Base interactions energy: -293.888 where: short stacking energy: -130.960 Base-Backbone interact. energy: -0.061 local terms energy: -137.035217 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -36.573 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: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -435.907962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.907962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.042651 (E_RNA) where: Base-Base interactions energy: -292.394 where: short stacking energy: -123.204 Base-Backbone interact. energy: -2.109 local terms energy: -141.539608 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -408.659795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.659795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.033046 (E_RNA) where: Base-Base interactions energy: -284.721 where: short stacking energy: -136.069 Base-Backbone interact. energy: -0.009 local terms energy: -124.303066 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -37.319 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: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -392.859035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.859035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.203447 (E_RNA) where: Base-Base interactions energy: -256.152 where: short stacking energy: -114.021 Base-Backbone interact. energy: -0.119 local terms energy: -136.932203 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -376.159726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.159726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.258146 (E_RNA) where: Base-Base interactions energy: -249.379 where: short stacking energy: -108.375 Base-Backbone interact. energy: -0.082 local terms energy: -126.797733 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -28.550 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: 219 Temperature: 1.200000 Total energy: -355.729774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.729774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.832893 (E_RNA) where: Base-Base interactions energy: -246.242 where: short stacking energy: -112.454 Base-Backbone interact. energy: -0.372 local terms energy: -109.219526 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -368.549037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.549037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.187775 (E_RNA) where: Base-Base interactions energy: -245.717 where: short stacking energy: -108.374 Base-Backbone interact. energy: -0.178 local terms energy: -123.292630 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -336.969812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.969812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.554540 (E_RNA) where: Base-Base interactions energy: -234.086 where: short stacking energy: -100.513 Base-Backbone interact. energy: -0.933 local terms energy: -102.535636 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -338.714239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.714239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.223160 (E_RNA) where: Base-Base interactions energy: -221.634 where: short stacking energy: -100.300 Base-Backbone interact. energy: -0.264 local terms energy: -117.325558 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -28.741 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -465.316810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.316810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.716447 (E_RNA) where: Base-Base interactions energy: -313.527 where: short stacking energy: -135.530 Base-Backbone interact. energy: -0.159 local terms energy: -152.030314 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -44.912 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: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -459.063393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.063393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.074583 (E_RNA) where: Base-Base interactions energy: -304.577 where: short stacking energy: -134.550 Base-Backbone interact. energy: -0.094 local terms energy: -154.404020 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -434.374442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.374442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.521155 (E_RNA) where: Base-Base interactions energy: -295.623 where: short stacking energy: -130.216 Base-Backbone interact. energy: -0.197 local terms energy: -138.700853 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -438.925684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.925684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.019290 (E_RNA) where: Base-Base interactions energy: -307.586 where: short stacking energy: -133.358 Base-Backbone interact. energy: -0.263 local terms energy: -131.170278 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -43.235 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -377.075018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.075018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.496896 (E_RNA) where: Base-Base interactions energy: -250.732 where: short stacking energy: -105.395 Base-Backbone interact. energy: -0.054 local terms energy: -126.711162 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -32.533 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: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -396.570747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.570747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.675155 (E_RNA) where: Base-Base interactions energy: -259.010 where: short stacking energy: -112.467 Base-Backbone interact. energy: 0.222 local terms energy: -137.886929 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -372.146956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.146956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.177030 (E_RNA) where: Base-Base interactions energy: -246.835 where: short stacking energy: -108.979 Base-Backbone interact. energy: -0.173 local terms energy: -125.169228 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -31.476 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: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -342.763356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.763356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.856992 (E_RNA) where: Base-Base interactions energy: -230.732 where: short stacking energy: -100.329 Base-Backbone interact. energy: 1.081 local terms energy: -113.206216 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -27.383 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: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -334.702397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.702397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.972846 (E_RNA) where: Base-Base interactions energy: -221.036 where: short stacking energy: -98.787 Base-Backbone interact. energy: 1.948 local terms energy: -115.884603 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -27.707 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: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -325.502078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.502078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.807252 (E_RNA) where: Base-Base interactions energy: -226.368 where: short stacking energy: -92.449 Base-Backbone interact. energy: -1.449 local terms energy: -97.990400 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -475.849488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.849488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.001701 (E_RNA) where: Base-Base interactions energy: -322.618 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.463 local terms energy: -152.920916 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -42.027 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: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -428.518612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.518612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.607597 (E_RNA) where: Base-Base interactions energy: -286.891 where: short stacking energy: -130.823 Base-Backbone interact. energy: -0.086 local terms energy: -141.631114 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -438.069812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.069812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.110013 (E_RNA) where: Base-Base interactions energy: -295.494 where: short stacking energy: -136.727 Base-Backbone interact. energy: -0.082 local terms energy: -142.533190 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -434.058253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.058253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.843097 (E_RNA) where: Base-Base interactions energy: -295.331 where: short stacking energy: -127.549 Base-Backbone interact. energy: -0.022 local terms energy: -139.489511 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -41.582 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: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -393.173103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.173103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.368866 (E_RNA) where: Base-Base interactions energy: -259.500 where: short stacking energy: -117.406 Base-Backbone interact. energy: -0.308 local terms energy: -133.560590 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -28.608 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: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -383.956572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.956572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.120740 (E_RNA) where: Base-Base interactions energy: -265.396 where: short stacking energy: -111.056 Base-Backbone interact. energy: -0.100 local terms energy: -118.624891 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -372.947730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.947730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.037903 (E_RNA) where: Base-Base interactions energy: -253.077 where: short stacking energy: -115.874 Base-Backbone interact. energy: -0.428 local terms energy: -119.532831 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -29.169 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -331.104677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.104677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.428088 (E_RNA) where: Base-Base interactions energy: -219.384 where: short stacking energy: -89.313 Base-Backbone interact. energy: -0.420 local terms energy: -111.624411 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -338.822852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.822852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.135502 (E_RNA) where: Base-Base interactions energy: -230.328 where: short stacking energy: -94.587 Base-Backbone interact. energy: -0.426 local terms energy: -108.382067 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -24.743 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: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -316.534917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.534917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.235414 (E_RNA) where: Base-Base interactions energy: -201.994 where: short stacking energy: -78.110 Base-Backbone interact. energy: -0.179 local terms energy: -115.061933 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -442.887047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.887047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.189374 (E_RNA) where: Base-Base interactions energy: -297.584 where: short stacking energy: -135.631 Base-Backbone interact. energy: -0.452 local terms energy: -145.153396 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -454.377290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.377290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.851717 (E_RNA) where: Base-Base interactions energy: -306.479 where: short stacking energy: -141.990 Base-Backbone interact. energy: -0.414 local terms energy: -147.958414 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -41.318 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: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -428.928458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.928458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.934201 (E_RNA) where: Base-Base interactions energy: -284.449 where: short stacking energy: -130.579 Base-Backbone interact. energy: -0.055 local terms energy: -144.429535 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -401.281203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.281203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.444985 (E_RNA) where: Base-Base interactions energy: -264.465 where: short stacking energy: -136.690 Base-Backbone interact. energy: 0.142 local terms energy: -137.121939 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -407.395070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.395070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.554334 (E_RNA) where: Base-Base interactions energy: -287.427 where: short stacking energy: -134.792 Base-Backbone interact. energy: -0.549 local terms energy: -119.577767 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -39.054 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: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -386.228937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.228937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.745975 (E_RNA) where: Base-Base interactions energy: -251.152 where: short stacking energy: -106.873 Base-Backbone interact. energy: -0.669 local terms energy: -134.925777 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -366.552286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.552286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.692743 (E_RNA) where: Base-Base interactions energy: -237.156 where: short stacking energy: -104.353 Base-Backbone interact. energy: -0.609 local terms energy: -128.927380 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -33.625 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: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -360.614266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.614266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.831811 (E_RNA) where: Base-Base interactions energy: -245.807 where: short stacking energy: -106.980 Base-Backbone interact. energy: -0.495 local terms energy: -114.530344 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -348.871339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.871339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.462355 (E_RNA) where: Base-Base interactions energy: -251.039 where: short stacking energy: -101.293 Base-Backbone interact. energy: 2.357 local terms energy: -100.780156 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -20.509 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: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -347.633374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.633374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.910682 (E_RNA) where: Base-Base interactions energy: -235.988 where: short stacking energy: -101.829 Base-Backbone interact. energy: -0.954 local terms energy: -110.968795 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -29.021 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: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -440.261488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.261488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.278468 (E_RNA) where: Base-Base interactions energy: -286.672 where: short stacking energy: -139.516 Base-Backbone interact. energy: -0.707 local terms energy: -152.899514 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -37.766 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: 223 Temperature: 0.950000 Total energy: -441.558455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.558455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.728732 (E_RNA) where: Base-Base interactions energy: -306.055 where: short stacking energy: -138.741 Base-Backbone interact. energy: -0.420 local terms energy: -135.253020 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -448.398422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.398422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.859874 (E_RNA) where: Base-Base interactions energy: -305.647 where: short stacking energy: -133.434 Base-Backbone interact. energy: -0.360 local terms energy: -142.852295 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -416.874376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.874376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.019580 (E_RNA) where: Base-Base interactions energy: -287.432 where: short stacking energy: -134.015 Base-Backbone interact. energy: -0.145 local terms energy: -129.442546 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -41.136 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: 223 Temperature: 1.100000 Total energy: -399.367014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.367014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.599551 (E_RNA) where: Base-Base interactions energy: -266.939 where: short stacking energy: -114.922 Base-Backbone interact. energy: -0.058 local terms energy: -132.602000 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -29.950 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: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -380.284177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.284177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.693142 (E_RNA) where: Base-Base interactions energy: -247.335 where: short stacking energy: -111.626 Base-Backbone interact. energy: 0.986 local terms energy: -134.344048 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -364.420495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.420495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.546191 (E_RNA) where: Base-Base interactions energy: -251.046 where: short stacking energy: -112.950 Base-Backbone interact. energy: 0.376 local terms energy: -113.876438 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -25.767 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: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -379.873266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.873266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.307474 (E_RNA) where: Base-Base interactions energy: -254.707 where: short stacking energy: -111.235 Base-Backbone interact. energy: -0.461 local terms energy: -125.139672 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -336.009262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.009262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.149634 (E_RNA) where: Base-Base interactions energy: -234.086 where: short stacking energy: -98.363 Base-Backbone interact. energy: -1.093 local terms energy: -100.971356 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -308.452112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.452112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.476835 (E_RNA) where: Base-Base interactions energy: -201.086 where: short stacking energy: -75.264 Base-Backbone interact. energy: -0.104 local terms energy: -108.287565 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -449.395031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.395031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.601152 (E_RNA) where: Base-Base interactions energy: -300.077 where: short stacking energy: -135.934 Base-Backbone interact. energy: -0.647 local terms energy: -148.877977 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -42.470 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: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -436.139376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.139376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.293816 (E_RNA) where: Base-Base interactions energy: -291.965 where: short stacking energy: -128.059 Base-Backbone interact. energy: 0.184 local terms energy: -144.513028 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -35.226 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: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -432.865831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.865831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.046068 (E_RNA) where: Base-Base interactions energy: -291.011 where: short stacking energy: -138.292 Base-Backbone interact. energy: -0.454 local terms energy: -141.580783 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -406.713117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.713117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.825185 (E_RNA) where: Base-Base interactions energy: -282.023 where: short stacking energy: -135.261 Base-Backbone interact. energy: -0.026 local terms energy: -124.776796 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -35.226 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: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -377.270935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.270935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.356222 (E_RNA) where: Base-Base interactions energy: -264.910 where: short stacking energy: -120.089 Base-Backbone interact. energy: -0.124 local terms energy: -112.322629 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -393.073338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.073338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.371362 (E_RNA) where: Base-Base interactions energy: -260.955 where: short stacking energy: -121.482 Base-Backbone interact. energy: 0.079 local terms energy: -132.494876 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -33.492 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: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -379.527649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.527649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.828094 (E_RNA) where: Base-Base interactions energy: -250.566 where: short stacking energy: -107.101 Base-Backbone interact. energy: -0.317 local terms energy: -128.945475 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -36.563 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: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -341.449902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.449902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.618583 (E_RNA) where: Base-Base interactions energy: -232.927 where: short stacking energy: -92.008 Base-Backbone interact. energy: -0.272 local terms energy: -108.420294 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -351.421422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.421422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.930984 (E_RNA) where: Base-Base interactions energy: -241.412 where: short stacking energy: -102.573 Base-Backbone interact. energy: -0.239 local terms energy: -110.279432 where: bonds (distance) C4'-P energy: -9.117 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -32.087 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: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -315.149095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.149095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.585160 (E_RNA) where: Base-Base interactions energy: -217.234 where: short stacking energy: -89.347 Base-Backbone interact. energy: -0.055 local terms energy: -98.295735 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -20.328 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: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -450.078705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.078705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.295604 (E_RNA) where: Base-Base interactions energy: -294.351 where: short stacking energy: -129.503 Base-Backbone interact. energy: -0.090 local terms energy: -155.854813 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -38.358 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: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -437.564701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.564701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.633719 (E_RNA) where: Base-Base interactions energy: -292.992 where: short stacking energy: -129.415 Base-Backbone interact. energy: -0.252 local terms energy: -144.388932 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -436.819895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.819895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.080666 (E_RNA) where: Base-Base interactions energy: -299.234 where: short stacking energy: -136.628 Base-Backbone interact. energy: -0.103 local terms energy: -137.744282 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -39.943 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: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -396.323724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.323724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.832169 (E_RNA) where: Base-Base interactions energy: -270.378 where: short stacking energy: -120.077 Base-Backbone interact. energy: -1.055 local terms energy: -125.399257 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -29.786 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: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -409.061750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.061750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.185954 (E_RNA) where: Base-Base interactions energy: -277.845 where: short stacking energy: -129.115 Base-Backbone interact. energy: 0.175 local terms energy: -131.515876 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -31.615 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: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -381.632655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.632655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.743610 (E_RNA) where: Base-Base interactions energy: -259.497 where: short stacking energy: -122.433 Base-Backbone interact. energy: -0.419 local terms energy: -121.827508 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -358.222271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.222271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.448979 (E_RNA) where: Base-Base interactions energy: -235.958 where: short stacking energy: -100.092 Base-Backbone interact. energy: -0.115 local terms energy: -122.376000 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -357.853774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.853774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.141164 (E_RNA) where: Base-Base interactions energy: -243.558 where: short stacking energy: -98.109 Base-Backbone interact. energy: -0.055 local terms energy: -114.527676 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -348.117678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.117678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.772219 (E_RNA) where: Base-Base interactions energy: -238.454 where: short stacking energy: -97.178 Base-Backbone interact. energy: -0.475 local terms energy: -109.842836 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -27.382 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: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -339.668249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.668249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.822499 (E_RNA) where: Base-Base interactions energy: -228.830 where: short stacking energy: -99.319 Base-Backbone interact. energy: -0.283 local terms energy: -110.710064 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -24.774 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: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -453.879155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.879155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.896547 (E_RNA) where: Base-Base interactions energy: -306.349 where: short stacking energy: -138.835 Base-Backbone interact. energy: -0.767 local terms energy: -146.781025 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -42.208 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: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -439.493452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.493452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.569789 (E_RNA) where: Base-Base interactions energy: -288.226 where: short stacking energy: -126.548 Base-Backbone interact. energy: 0.348 local terms energy: -151.691606 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -40.122 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: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -414.433593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.433593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.827528 (E_RNA) where: Base-Base interactions energy: -280.128 where: short stacking energy: -137.660 Base-Backbone interact. energy: 0.408 local terms energy: -135.108089 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -433.825399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.825399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.877816 (E_RNA) where: Base-Base interactions energy: -297.207 where: short stacking energy: -128.799 Base-Backbone interact. energy: -0.370 local terms energy: -136.300774 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -41.148 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: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -386.927448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.927448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.997548 (E_RNA) where: Base-Base interactions energy: -265.661 where: short stacking energy: -105.044 Base-Backbone interact. energy: -0.234 local terms energy: -121.103006 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -33.951 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: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -380.547779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.547779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.866181 (E_RNA) where: Base-Base interactions energy: -245.707 where: short stacking energy: -122.980 Base-Backbone interact. energy: -1.199 local terms energy: -133.959930 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -352.676829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.676829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.817633 (E_RNA) where: Base-Base interactions energy: -232.388 where: short stacking energy: -99.073 Base-Backbone interact. energy: 1.633 local terms energy: -123.062387 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -354.524837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.524837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.628795 (E_RNA) where: Base-Base interactions energy: -239.417 where: short stacking energy: -101.900 Base-Backbone interact. energy: 0.720 local terms energy: -115.931202 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -22.695 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: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -343.725478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.725478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.998502 (E_RNA) where: Base-Base interactions energy: -231.010 where: short stacking energy: -107.105 Base-Backbone interact. energy: 0.171 local terms energy: -113.159323 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -317.630971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.630971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.894876 (E_RNA) where: Base-Base interactions energy: -222.162 where: short stacking energy: -96.464 Base-Backbone interact. energy: 0.019 local terms energy: -95.752591 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -23.031 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: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -455.657745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.657745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.787393 (E_RNA) where: Base-Base interactions energy: -306.112 where: short stacking energy: -138.688 Base-Backbone interact. energy: -0.656 local terms energy: -149.019778 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -450.377574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.377574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.480058 (E_RNA) where: Base-Base interactions energy: -309.094 where: short stacking energy: -125.672 Base-Backbone interact. energy: 1.046 local terms energy: -142.432148 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -40.079 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: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -413.849869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.849869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.897502 (E_RNA) where: Base-Base interactions energy: -287.159 where: short stacking energy: -128.632 Base-Backbone interact. energy: 0.462 local terms energy: -127.200535 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -426.382783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.382783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.764189 (E_RNA) where: Base-Base interactions energy: -280.187 where: short stacking energy: -134.246 Base-Backbone interact. energy: -0.314 local terms energy: -146.263651 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -397.532420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.532420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.886088 (E_RNA) where: Base-Base interactions energy: -259.672 where: short stacking energy: -114.087 Base-Backbone interact. energy: 0.063 local terms energy: -138.276980 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -384.360951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.360951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.291628 (E_RNA) where: Base-Base interactions energy: -262.221 where: short stacking energy: -115.690 Base-Backbone interact. energy: 0.834 local terms energy: -123.905098 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 0.931 (S_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: 227 Temperature: 1.200000 Total energy: -361.067879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.067879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.353493 (E_RNA) where: Base-Base interactions energy: -244.386 where: short stacking energy: -110.189 Base-Backbone interact. energy: -0.097 local terms energy: -116.870439 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -350.832867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.832867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.260009 (E_RNA) where: Base-Base interactions energy: -240.763 where: short stacking energy: -101.179 Base-Backbone interact. energy: -0.241 local terms energy: -110.255976 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -343.911707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.911707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.181134 (E_RNA) where: Base-Base interactions energy: -232.075 where: short stacking energy: -103.554 Base-Backbone interact. energy: -0.593 local terms energy: -111.513171 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -322.990588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.990588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.285791 (E_RNA) where: Base-Base interactions energy: -217.198 where: short stacking energy: -92.264 Base-Backbone interact. energy: -0.520 local terms energy: -105.568043 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -19.232 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: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -468.130578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.130578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.571345 (E_RNA) where: Base-Base interactions energy: -311.075 where: short stacking energy: -136.163 Base-Backbone interact. energy: -0.506 local terms energy: -156.989930 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -41.449 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: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -448.687915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.687915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.727358 (E_RNA) where: Base-Base interactions energy: -308.145 where: short stacking energy: -135.816 Base-Backbone interact. energy: -0.404 local terms energy: -140.178787 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -439.793181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.793181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.824018 (E_RNA) where: Base-Base interactions energy: -301.063 where: short stacking energy: -133.602 Base-Backbone interact. energy: 0.323 local terms energy: -139.083793 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -37.430 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: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -416.356871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.356871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.729534 (E_RNA) where: Base-Base interactions energy: -280.344 where: short stacking energy: -131.771 Base-Backbone interact. energy: -0.172 local terms energy: -136.213297 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -385.077099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.077099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.283731 (E_RNA) where: Base-Base interactions energy: -245.686 where: short stacking energy: -101.185 Base-Backbone interact. energy: 0.006 local terms energy: -139.604522 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -371.184478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.184478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.241248 (E_RNA) where: Base-Base interactions energy: -251.043 where: short stacking energy: -119.901 Base-Backbone interact. energy: -1.506 local terms energy: -118.691405 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -354.866542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.866542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.888114 (E_RNA) where: Base-Base interactions energy: -233.176 where: short stacking energy: -107.740 Base-Backbone interact. energy: -0.388 local terms energy: -121.324722 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -29.792 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: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -359.455680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.455680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.069254 (E_RNA) where: Base-Base interactions energy: -258.773 where: short stacking energy: -111.920 Base-Backbone interact. energy: -0.303 local terms energy: -100.993379 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -343.493503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.493503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.704624 (E_RNA) where: Base-Base interactions energy: -236.181 where: short stacking energy: -104.913 Base-Backbone interact. energy: 1.471 local terms energy: -108.994876 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -355.838539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.838539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.487783 (E_RNA) where: Base-Base interactions energy: -238.732 where: short stacking energy: -116.934 Base-Backbone interact. energy: -1.159 local terms energy: -116.596799 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -462.027840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.027840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.359488 (E_RNA) where: Base-Base interactions energy: -316.398 where: short stacking energy: -133.260 Base-Backbone interact. energy: 0.199 local terms energy: -146.159779 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -42.181 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: 229 Temperature: 0.950000 Total energy: -441.588157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.588157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.630232 (E_RNA) where: Base-Base interactions energy: -302.500 where: short stacking energy: -140.741 Base-Backbone interact. energy: 0.816 local terms energy: -139.946227 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -438.199820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.199820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.231469 (E_RNA) where: Base-Base interactions energy: -293.423 where: short stacking energy: -122.087 Base-Backbone interact. energy: -0.383 local terms energy: -144.425009 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -37.193 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -415.619381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.619381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.021887 (E_RNA) where: Base-Base interactions energy: -271.220 where: short stacking energy: -117.534 Base-Backbone interact. energy: -0.770 local terms energy: -144.032046 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -40.433 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: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -386.837767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.837767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.837767 (E_RNA) where: Base-Base interactions energy: -256.824 where: short stacking energy: -119.546 Base-Backbone interact. energy: 0.288 local terms energy: -130.301082 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -368.313419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.313419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.481932 (E_RNA) where: Base-Base interactions energy: -242.763 where: short stacking energy: -103.295 Base-Backbone interact. energy: -0.858 local terms energy: -124.861276 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -19.699 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: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -356.718621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.718621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.932664 (E_RNA) where: Base-Base interactions energy: -239.939 where: short stacking energy: -110.271 Base-Backbone interact. energy: -2.063 local terms energy: -114.930572 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -365.270902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.270902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.503689 (E_RNA) where: Base-Base interactions energy: -245.954 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.108 local terms energy: -119.441463 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -27.818 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: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -334.666173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.666173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.134573 (E_RNA) where: Base-Base interactions energy: -223.189 where: short stacking energy: -85.849 Base-Backbone interact. energy: -0.102 local terms energy: -111.844126 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -20.837 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: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -330.186422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.186422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.537188 (E_RNA) where: Base-Base interactions energy: -213.925 where: short stacking energy: -92.353 Base-Backbone interact. energy: -0.712 local terms energy: -115.899546 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -20.328 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: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -448.018065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.018065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.156663 (E_RNA) where: Base-Base interactions energy: -293.972 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.611 local terms energy: -153.573664 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -463.112844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.112844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.329793 (E_RNA) where: Base-Base interactions energy: -318.937 where: short stacking energy: -144.763 Base-Backbone interact. energy: -0.776 local terms energy: -143.617511 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -449.167094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.167094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.402845 (E_RNA) where: Base-Base interactions energy: -301.888 where: short stacking energy: -130.211 Base-Backbone interact. energy: -0.098 local terms energy: -147.417162 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -423.187994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.187994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.360428 (E_RNA) where: Base-Base interactions energy: -286.472 where: short stacking energy: -129.031 Base-Backbone interact. energy: -0.341 local terms energy: -136.547347 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -404.677997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.677997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.881066 (E_RNA) where: Base-Base interactions energy: -278.679 where: short stacking energy: -119.137 Base-Backbone interact. energy: -0.027 local terms energy: -126.175023 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -360.817562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.817562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.110927 (E_RNA) where: Base-Base interactions energy: -248.903 where: short stacking energy: -100.502 Base-Backbone interact. energy: -0.256 local terms energy: -111.951961 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -340.521543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.521543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.659419 (E_RNA) where: Base-Base interactions energy: -235.294 where: short stacking energy: -99.655 Base-Backbone interact. energy: -0.494 local terms energy: -104.871189 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -16.534 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: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -353.940749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.940749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.531597 (E_RNA) where: Base-Base interactions energy: -241.319 where: short stacking energy: -97.088 Base-Backbone interact. energy: -0.476 local terms energy: -112.736786 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -26.866 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: 230 Temperature: 1.300000 Total energy: -340.381166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.381166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.479606 (E_RNA) where: Base-Base interactions energy: -235.898 where: short stacking energy: -96.385 Base-Backbone interact. energy: -0.731 local terms energy: -103.850446 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -335.172053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.172053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.741361 (E_RNA) where: Base-Base interactions energy: -223.975 where: short stacking energy: -93.394 Base-Backbone interact. energy: -1.049 local terms energy: -110.717980 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -454.175425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.175425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.413008 (E_RNA) where: Base-Base interactions energy: -296.273 where: short stacking energy: -131.571 Base-Backbone interact. energy: -0.374 local terms energy: -157.765843 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -42.734 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: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -467.938063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.938063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.279530 (E_RNA) where: Base-Base interactions energy: -311.794 where: short stacking energy: -135.741 Base-Backbone interact. energy: -0.246 local terms energy: -156.239933 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -456.910365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.910365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.093486 (E_RNA) where: Base-Base interactions energy: -313.118 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.274 local terms energy: -143.701263 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -401.858875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.858875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.193149 (E_RNA) where: Base-Base interactions energy: -271.981 where: short stacking energy: -125.078 Base-Backbone interact. energy: 0.735 local terms energy: -130.947024 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -30.096 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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -397.277745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.277745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.605197 (E_RNA) where: Base-Base interactions energy: -270.366 where: short stacking energy: -120.276 Base-Backbone interact. energy: 0.831 local terms energy: -128.070185 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -362.377023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.377023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.725907 (E_RNA) where: Base-Base interactions energy: -232.503 where: short stacking energy: -99.599 Base-Backbone interact. energy: -0.905 local terms energy: -129.317619 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -24.567 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: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -373.247940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.247940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.740098 (E_RNA) where: Base-Base interactions energy: -253.418 where: short stacking energy: -116.350 Base-Backbone interact. energy: -0.970 local terms energy: -119.352383 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -27.751 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: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -362.639311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.639311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.148183 (E_RNA) where: Base-Base interactions energy: -240.897 where: short stacking energy: -105.807 Base-Backbone interact. energy: -0.432 local terms energy: -121.818809 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -345.109134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.109134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.861766 (E_RNA) where: Base-Base interactions energy: -234.737 where: short stacking energy: -96.511 Base-Backbone interact. energy: -0.530 local terms energy: -110.594583 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -26.169 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: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -334.113236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.113236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.956215 (E_RNA) where: Base-Base interactions energy: -217.628 where: short stacking energy: -96.494 Base-Backbone interact. energy: -0.046 local terms energy: -117.282744 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -463.531817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.531817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.601192 (E_RNA) where: Base-Base interactions energy: -315.955 where: short stacking energy: -140.266 Base-Backbone interact. energy: -0.169 local terms energy: -147.477205 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -455.758898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.758898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.918494 (E_RNA) where: Base-Base interactions energy: -306.904 where: short stacking energy: -134.793 Base-Backbone interact. energy: -0.780 local terms energy: -148.234769 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -44.634 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: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -455.222746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.222746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.641262 (E_RNA) where: Base-Base interactions energy: -314.246 where: short stacking energy: -138.518 Base-Backbone interact. energy: -0.802 local terms energy: -140.593339 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -39.882 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: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -379.823883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.823883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.101695 (E_RNA) where: Base-Base interactions energy: -248.489 where: short stacking energy: -112.596 Base-Backbone interact. energy: -1.267 local terms energy: -130.345493 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -389.951476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.951476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.098924 (E_RNA) where: Base-Base interactions energy: -261.211 where: short stacking energy: -113.404 Base-Backbone interact. energy: -0.483 local terms energy: -128.405157 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -375.707632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.707632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.087932 (E_RNA) where: Base-Base interactions energy: -256.228 where: short stacking energy: -116.876 Base-Backbone interact. energy: -0.143 local terms energy: -119.716857 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -36.992 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: 232 Temperature: 1.200000 Total energy: -400.885555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.885555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.906075 (E_RNA) where: Base-Base interactions energy: -273.321 where: short stacking energy: -117.057 Base-Backbone interact. energy: -1.034 local terms energy: -126.551172 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -361.732775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.732775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.790949 (E_RNA) where: Base-Base interactions energy: -250.073 where: short stacking energy: -104.517 Base-Backbone interact. energy: -0.388 local terms energy: -111.330215 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -26.676 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: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -349.956356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.956356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.956356 (E_RNA) where: Base-Base interactions energy: -237.592 where: short stacking energy: -105.129 Base-Backbone interact. energy: 0.778 local terms energy: -113.142253 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -25.132 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: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -327.735744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.735744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.086418 (E_RNA) where: Base-Base interactions energy: -223.658 where: short stacking energy: -99.150 Base-Backbone interact. energy: -0.063 local terms energy: -104.365737 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -457.738000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.738000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.789065 (E_RNA) where: Base-Base interactions energy: -312.916 where: short stacking energy: -126.679 Base-Backbone interact. energy: -0.136 local terms energy: -144.736841 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -40.573 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: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -465.639801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.639801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.735448 (E_RNA) where: Base-Base interactions energy: -309.633 where: short stacking energy: -143.623 Base-Backbone interact. energy: -0.166 local terms energy: -155.936700 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -43.084 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: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -441.653690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.653690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.783189 (E_RNA) where: Base-Base interactions energy: -296.828 where: short stacking energy: -134.837 Base-Backbone interact. energy: -0.904 local terms energy: -144.051164 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -384.965063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.965063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.292515 (E_RNA) where: Base-Base interactions energy: -262.514 where: short stacking energy: -118.672 Base-Backbone interact. energy: -0.790 local terms energy: -121.988567 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -37.987 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: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -388.885489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.885489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.892001 (E_RNA) where: Base-Base interactions energy: -269.351 where: short stacking energy: -117.950 Base-Backbone interact. energy: -0.264 local terms energy: -119.277325 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -27.601 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: 233 Temperature: 1.150000 Total energy: -388.885246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.885246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.959298 (E_RNA) where: Base-Base interactions energy: -268.996 where: short stacking energy: -118.622 Base-Backbone interact. energy: -0.182 local terms energy: -119.781733 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -34.104 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: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -357.280745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.280745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.706139 (E_RNA) where: Base-Base interactions energy: -253.077 where: short stacking energy: -96.503 Base-Backbone interact. energy: -0.076 local terms energy: -104.553065 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -349.961041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.961041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.055658 (E_RNA) where: Base-Base interactions energy: -233.113 where: short stacking energy: -93.316 Base-Backbone interact. energy: -0.190 local terms energy: -116.753035 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -344.128237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.128237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.128237 (E_RNA) where: Base-Base interactions energy: -243.372 where: short stacking energy: -98.324 Base-Backbone interact. energy: 1.645 local terms energy: -102.401834 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -20.484 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: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -330.537730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.537730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.924597 (E_RNA) where: Base-Base interactions energy: -223.447 where: short stacking energy: -83.950 Base-Backbone interact. energy: 1.471 local terms energy: -108.948263 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -18.814 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: 234 Temperature: 0.900000 Total energy: -463.949699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.949699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.016173 (E_RNA) where: Base-Base interactions energy: -319.430 where: short stacking energy: -139.178 Base-Backbone interact. energy: -0.206 local terms energy: -144.380011 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -452.972055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.972055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.983258 (E_RNA) where: Base-Base interactions energy: -307.003 where: short stacking energy: -137.736 Base-Backbone interact. energy: -0.630 local terms energy: -145.350424 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.011 (S_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: 234 Temperature: 1.000000 Total energy: -457.097776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.097776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.158579 (E_RNA) where: Base-Base interactions energy: -310.307 where: short stacking energy: -134.850 Base-Backbone interact. energy: -0.142 local terms energy: -146.709745 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -43.765 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: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -418.170081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.170081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.241780 (E_RNA) where: Base-Base interactions energy: -276.976 where: short stacking energy: -124.757 Base-Backbone interact. energy: -0.036 local terms energy: -141.230236 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -35.066 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: 234 Temperature: 1.100000 Total energy: -412.432154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.432154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.484083 (E_RNA) where: Base-Base interactions energy: -277.657 where: short stacking energy: -124.296 Base-Backbone interact. energy: -0.571 local terms energy: -134.255984 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -37.391 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: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -387.340108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.340108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.502477 (E_RNA) where: Base-Base interactions energy: -251.090 where: short stacking energy: -110.147 Base-Backbone interact. energy: -1.294 local terms energy: -135.118954 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -28.079 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -353.163236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.163236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.441317 (E_RNA) where: Base-Base interactions energy: -235.605 where: short stacking energy: -105.334 Base-Backbone interact. energy: 1.035 local terms energy: -118.870697 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -369.339955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.339955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.593507 (E_RNA) where: Base-Base interactions energy: -245.906 where: short stacking energy: -106.033 Base-Backbone interact. energy: 0.436 local terms energy: -124.124132 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -30.816 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: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -341.768346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.768346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.373894 (E_RNA) where: Base-Base interactions energy: -230.657 where: short stacking energy: -99.014 Base-Backbone interact. energy: 1.828 local terms energy: -113.544691 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -326.253734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.253734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.797815 (E_RNA) where: Base-Base interactions energy: -228.122 where: short stacking energy: -97.247 Base-Backbone interact. energy: -0.842 local terms energy: -97.834373 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -17.773 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: 235 Temperature: 0.900000 Total energy: -463.529784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.529784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.618651 (E_RNA) where: Base-Base interactions energy: -314.885 where: short stacking energy: -137.499 Base-Backbone interact. energy: -1.333 local terms energy: -147.400413 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -442.008755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.008755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.386661 (E_RNA) where: Base-Base interactions energy: -301.465 where: short stacking energy: -136.241 Base-Backbone interact. energy: -1.280 local terms energy: -139.641776 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -426.632233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.632233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.927606 (E_RNA) where: Base-Base interactions energy: -293.285 where: short stacking energy: -119.322 Base-Backbone interact. energy: -0.287 local terms energy: -133.355192 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -33.149 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: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -426.807107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.807107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.292667 (E_RNA) where: Base-Base interactions energy: -286.397 where: short stacking energy: -122.770 Base-Backbone interact. energy: -0.207 local terms energy: -140.688815 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -371.276120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.276120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.352507 (E_RNA) where: Base-Base interactions energy: -241.934 where: short stacking energy: -107.412 Base-Backbone interact. energy: -0.762 local terms energy: -128.656054 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -28.204 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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -376.503242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.503242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.523955 (E_RNA) where: Base-Base interactions energy: -245.498 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.144 local terms energy: -130.881849 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -28.397 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: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -381.594443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.594443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.983618 (E_RNA) where: Base-Base interactions energy: -259.698 where: short stacking energy: -115.280 Base-Backbone interact. energy: -1.281 local terms energy: -121.005012 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -343.449048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.449048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.734537 (E_RNA) where: Base-Base interactions energy: -232.355 where: short stacking energy: -101.277 Base-Backbone interact. energy: -0.221 local terms energy: -111.158036 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -23.850 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: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -334.267184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.267184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.553109 (E_RNA) where: Base-Base interactions energy: -228.806 where: short stacking energy: -98.740 Base-Backbone interact. energy: 0.889 local terms energy: -106.636478 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -346.508488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.508488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.656188 (E_RNA) where: Base-Base interactions energy: -237.514 where: short stacking energy: -101.867 Base-Backbone interact. energy: 0.269 local terms energy: -109.411225 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -21.353 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: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -471.500127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.500127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.577416 (E_RNA) where: Base-Base interactions energy: -317.198 where: short stacking energy: -131.939 Base-Backbone interact. energy: 0.005 local terms energy: -154.384153 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -45.691 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: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -453.349085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.349085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.398884 (E_RNA) where: Base-Base interactions energy: -320.862 where: short stacking energy: -144.737 Base-Backbone interact. energy: -0.140 local terms energy: -132.396969 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -437.203760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.203760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.679985 (E_RNA) where: Base-Base interactions energy: -291.627 where: short stacking energy: -134.588 Base-Backbone interact. energy: -0.329 local terms energy: -145.724298 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -426.951315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.951315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.307811 (E_RNA) where: Base-Base interactions energy: -299.383 where: short stacking energy: -130.611 Base-Backbone interact. energy: -0.500 local terms energy: -127.424918 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -381.107275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.107275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.379844 (E_RNA) where: Base-Base interactions energy: -254.700 where: short stacking energy: -101.002 Base-Backbone interact. energy: -0.351 local terms energy: -126.328927 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -24.035 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: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -360.780437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.780437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.951505 (E_RNA) where: Base-Base interactions energy: -233.677 where: short stacking energy: -108.168 Base-Backbone interact. energy: -0.786 local terms energy: -126.487773 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -376.192593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.192593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.243313 (E_RNA) where: Base-Base interactions energy: -257.189 where: short stacking energy: -105.142 Base-Backbone interact. energy: 2.315 local terms energy: -121.368488 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -341.878570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.878570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.392675 (E_RNA) where: Base-Base interactions energy: -223.324 where: short stacking energy: -99.195 Base-Backbone interact. energy: -0.916 local terms energy: -118.151802 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -342.410898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.410898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.995593 (E_RNA) where: Base-Base interactions energy: -219.077 where: short stacking energy: -95.302 Base-Backbone interact. energy: -1.245 local terms energy: -122.674260 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -329.515731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.515731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.595336 (E_RNA) where: Base-Base interactions energy: -216.525 where: short stacking energy: -96.263 Base-Backbone interact. energy: -0.735 local terms energy: -112.335563 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -18.342 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: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -470.630826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.630826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.703349 (E_RNA) where: Base-Base interactions energy: -329.724 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.672 local terms energy: -140.306807 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -452.378637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.378637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.399475 (E_RNA) where: Base-Base interactions energy: -304.255 where: short stacking energy: -133.939 Base-Backbone interact. energy: -0.821 local terms energy: -147.323272 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -456.943921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.943921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.020623 (E_RNA) where: Base-Base interactions energy: -314.270 where: short stacking energy: -130.635 Base-Backbone interact. energy: -0.363 local terms energy: -142.387312 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -403.236742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.236742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.319627 (E_RNA) where: Base-Base interactions energy: -279.756 where: short stacking energy: -122.351 Base-Backbone interact. energy: 0.768 local terms energy: -124.332394 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -32.127 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -430.037588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.037588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.041294 (E_RNA) where: Base-Base interactions energy: -311.255 where: short stacking energy: -132.768 Base-Backbone interact. energy: -0.481 local terms energy: -118.305087 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -396.627488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.627488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.840869 (E_RNA) where: Base-Base interactions energy: -265.304 where: short stacking energy: -113.307 Base-Backbone interact. energy: 4.597 local terms energy: -136.134170 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -358.441858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.441858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.808788 (E_RNA) where: Base-Base interactions energy: -240.656 where: short stacking energy: -108.169 Base-Backbone interact. energy: -0.497 local terms energy: -117.655576 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -24.442 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: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -350.583715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.583715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.710425 (E_RNA) where: Base-Base interactions energy: -231.469 where: short stacking energy: -101.512 Base-Backbone interact. energy: -0.246 local terms energy: -118.994931 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -21.957 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: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -342.069581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.069581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.593162 (E_RNA) where: Base-Base interactions energy: -224.617 where: short stacking energy: -107.054 Base-Backbone interact. energy: -0.062 local terms energy: -117.913380 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -30.602 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: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -323.199922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.199922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.347699 (E_RNA) where: Base-Base interactions energy: -231.569 where: short stacking energy: -92.126 Base-Backbone interact. energy: -0.775 local terms energy: -91.003920 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -24.453 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: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -472.538845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.538845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.835537 (E_RNA) where: Base-Base interactions energy: -324.353 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.425 local terms energy: -148.058038 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -41.712 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: 238 Temperature: 0.950000 Total energy: -461.907499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.907499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.118206 (E_RNA) where: Base-Base interactions energy: -312.679 where: short stacking energy: -141.696 Base-Backbone interact. energy: -0.601 local terms energy: -148.838332 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -43.320 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: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -443.212185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.212185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.744911 (E_RNA) where: Base-Base interactions energy: -293.821 where: short stacking energy: -130.378 Base-Backbone interact. energy: -1.710 local terms energy: -148.214239 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -41.439 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -394.655995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.655995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.809852 (E_RNA) where: Base-Base interactions energy: -274.437 where: short stacking energy: -116.539 Base-Backbone interact. energy: -0.169 local terms energy: -120.203167 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -406.061425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.061425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.541456 (E_RNA) where: Base-Base interactions energy: -272.652 where: short stacking energy: -123.780 Base-Backbone interact. energy: -0.233 local terms energy: -133.656886 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -38.203 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: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -388.560657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.560657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.888812 (E_RNA) where: Base-Base interactions energy: -285.358 where: short stacking energy: -113.977 Base-Backbone interact. energy: -0.450 local terms energy: -103.080940 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -26.926 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: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -350.674215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.674215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.276230 (E_RNA) where: Base-Base interactions energy: -229.903 where: short stacking energy: -106.856 Base-Backbone interact. energy: -0.522 local terms energy: -120.851657 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -351.146973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.146973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.513649 (E_RNA) where: Base-Base interactions energy: -244.402 where: short stacking energy: -108.005 Base-Backbone interact. energy: -0.963 local terms energy: -106.147861 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -325.921679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.921679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.706538 (E_RNA) where: Base-Base interactions energy: -223.013 where: short stacking energy: -96.473 Base-Backbone interact. energy: -0.948 local terms energy: -102.745880 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -25.642 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: 238 Temperature: 1.350000 Total energy: -317.037386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.037386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.720629 (E_RNA) where: Base-Base interactions energy: -206.530 where: short stacking energy: -83.018 Base-Backbone interact. energy: 1.309 local terms energy: -112.499373 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -461.294470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.294470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.371547 (E_RNA) where: Base-Base interactions energy: -310.825 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.983 local terms energy: -149.563868 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -44.348 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: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -464.830127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.830127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.960704 (E_RNA) where: Base-Base interactions energy: -315.982 where: short stacking energy: -139.640 Base-Backbone interact. energy: -0.774 local terms energy: -148.205405 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -456.303705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.303705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.544276 (E_RNA) where: Base-Base interactions energy: -312.635 where: short stacking energy: -134.621 Base-Backbone interact. energy: -1.298 local terms energy: -142.611860 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -449.025193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.025193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.067916 (E_RNA) where: Base-Base interactions energy: -298.183 where: short stacking energy: -136.454 Base-Backbone interact. energy: -0.033 local terms energy: -150.851182 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -42.830 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: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -363.382395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.382395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.466463 (E_RNA) where: Base-Base interactions energy: -236.337 where: short stacking energy: -104.845 Base-Backbone interact. energy: -0.214 local terms energy: -126.915487 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -406.323050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.323050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.538907 (E_RNA) where: Base-Base interactions energy: -270.235 where: short stacking energy: -122.493 Base-Backbone interact. energy: -0.042 local terms energy: -136.261191 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -37.891 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: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -360.297541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.297541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.462879 (E_RNA) where: Base-Base interactions energy: -231.836 where: short stacking energy: -102.919 Base-Backbone interact. energy: -0.365 local terms energy: -128.262448 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -343.745401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.745401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.972519 (E_RNA) where: Base-Base interactions energy: -232.667 where: short stacking energy: -88.591 Base-Backbone interact. energy: 0.009 local terms energy: -111.314721 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -27.412 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: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -351.155170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.155170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.460590 (E_RNA) where: Base-Base interactions energy: -245.042 where: short stacking energy: -101.128 Base-Backbone interact. energy: -0.695 local terms energy: -105.723726 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -332.142246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.142246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.664272 (E_RNA) where: Base-Base interactions energy: -220.877 where: short stacking energy: -96.175 Base-Backbone interact. energy: -0.333 local terms energy: -111.454034 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -466.288334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.288334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.392198 (E_RNA) where: Base-Base interactions energy: -316.400 where: short stacking energy: -140.427 Base-Backbone interact. energy: -1.102 local terms energy: -148.890092 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -463.944376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.944376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.038273 (E_RNA) where: Base-Base interactions energy: -320.604 where: short stacking energy: -146.733 Base-Backbone interact. energy: -0.712 local terms energy: -142.722631 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -447.107176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.107176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.373044 (E_RNA) where: Base-Base interactions energy: -296.929 where: short stacking energy: -133.400 Base-Backbone interact. energy: -0.241 local terms energy: -150.203215 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -425.618272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.618272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.864720 (E_RNA) where: Base-Base interactions energy: -284.823 where: short stacking energy: -128.573 Base-Backbone interact. energy: -0.019 local terms energy: -141.022455 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -394.884738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.884738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.122752 (E_RNA) where: Base-Base interactions energy: -264.510 where: short stacking energy: -118.326 Base-Backbone interact. energy: -1.143 local terms energy: -129.470163 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -33.629 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: 240 Temperature: 1.150000 Total energy: -366.758562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.758562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.023943 (E_RNA) where: Base-Base interactions energy: -234.968 where: short stacking energy: -103.498 Base-Backbone interact. energy: -1.074 local terms energy: -130.981586 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -366.460582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.460582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.499883 (E_RNA) where: Base-Base interactions energy: -249.650 where: short stacking energy: -112.367 Base-Backbone interact. energy: 0.047 local terms energy: -116.896161 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -24.394 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: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -361.860333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.860333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.978581 (E_RNA) where: Base-Base interactions energy: -239.501 where: short stacking energy: -106.833 Base-Backbone interact. energy: -0.417 local terms energy: -122.060185 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -21.390 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: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -342.826904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.826904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.127730 (E_RNA) where: Base-Base interactions energy: -224.054 where: short stacking energy: -89.474 Base-Backbone interact. energy: -0.003 local terms energy: -119.070756 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -26.202 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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -341.528072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.528072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.589995 (E_RNA) where: Base-Base interactions energy: -229.026 where: short stacking energy: -90.977 Base-Backbone interact. energy: -0.212 local terms energy: -112.352581 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -25.207 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: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -468.901050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.901050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.378863 (E_RNA) where: Base-Base interactions energy: -320.651 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.262 local terms energy: -148.465753 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -40.219 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: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -456.935823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.935823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.176035 (E_RNA) where: Base-Base interactions energy: -309.562 where: short stacking energy: -142.294 Base-Backbone interact. energy: -0.242 local terms energy: -147.372762 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -42.126 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: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -445.422253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.422253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.462577 (E_RNA) where: Base-Base interactions energy: -303.526 where: short stacking energy: -137.866 Base-Backbone interact. energy: -1.164 local terms energy: -140.772496 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -430.079499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.079499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.377069 (E_RNA) where: Base-Base interactions energy: -297.587 where: short stacking energy: -133.483 Base-Backbone interact. energy: -0.591 local terms energy: -132.199087 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -398.106672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.106672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.196542 (E_RNA) where: Base-Base interactions energy: -266.715 where: short stacking energy: -115.181 Base-Backbone interact. energy: -0.154 local terms energy: -131.328237 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -33.452 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: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -381.240930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.240930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.376691 (E_RNA) where: Base-Base interactions energy: -255.275 where: short stacking energy: -112.468 Base-Backbone interact. energy: -0.278 local terms energy: -125.823246 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -37.849 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: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -381.909239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.909239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.040331 (E_RNA) where: Base-Base interactions energy: -264.599 where: short stacking energy: -109.978 Base-Backbone interact. energy: -0.732 local terms energy: -116.709259 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -28.733 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: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -359.438870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.438870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.584136 (E_RNA) where: Base-Base interactions energy: -239.032 where: short stacking energy: -104.182 Base-Backbone interact. energy: -0.072 local terms energy: -120.479697 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -331.256912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.256912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.579704 (E_RNA) where: Base-Base interactions energy: -216.895 where: short stacking energy: -94.328 Base-Backbone interact. energy: -0.220 local terms energy: -114.465368 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -332.095395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.095395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.521691 (E_RNA) where: Base-Base interactions energy: -234.629 where: short stacking energy: -103.984 Base-Backbone interact. energy: -0.034 local terms energy: -97.858781 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -24.141 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: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -460.762458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.762458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.853836 (E_RNA) where: Base-Base interactions energy: -320.744 where: short stacking energy: -135.254 Base-Backbone interact. energy: -0.443 local terms energy: -139.667641 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -38.773 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -459.606813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.606813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.739929 (E_RNA) where: Base-Base interactions energy: -309.567 where: short stacking energy: -136.292 Base-Backbone interact. energy: 0.857 local terms energy: -151.030556 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -438.603369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.603369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.711757 (E_RNA) where: Base-Base interactions energy: -298.005 where: short stacking energy: -133.322 Base-Backbone interact. energy: 0.205 local terms energy: -140.911570 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -37.404 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: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -433.855063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.855063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.933932 (E_RNA) where: Base-Base interactions energy: -281.776 where: short stacking energy: -128.040 Base-Backbone interact. energy: -0.127 local terms energy: -152.031430 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -403.362129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.362129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.034702 (E_RNA) where: Base-Base interactions energy: -269.644 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.099 local terms energy: -134.291795 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -32.346 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: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -380.539002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.539002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.077191 (E_RNA) where: Base-Base interactions energy: -251.524 where: short stacking energy: -116.585 Base-Backbone interact. energy: -0.254 local terms energy: -129.298612 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -359.718242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.718242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.207400 (E_RNA) where: Base-Base interactions energy: -243.627 where: short stacking energy: -110.882 Base-Backbone interact. energy: -0.295 local terms energy: -116.285382 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -25.948 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: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -338.205963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.205963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.281044 (E_RNA) where: Base-Base interactions energy: -223.970 where: short stacking energy: -99.957 Base-Backbone interact. energy: -0.630 local terms energy: -113.680676 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -349.670022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.670022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.228935 (E_RNA) where: Base-Base interactions energy: -236.339 where: short stacking energy: -107.242 Base-Backbone interact. energy: -0.296 local terms energy: -113.593825 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -314.462556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.462556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.248762 (E_RNA) where: Base-Base interactions energy: -210.657 where: short stacking energy: -96.701 Base-Backbone interact. energy: -1.024 local terms energy: -103.567486 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -475.511287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.511287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.948856 (E_RNA) where: Base-Base interactions energy: -323.480 where: short stacking energy: -144.645 Base-Backbone interact. energy: -0.625 local terms energy: -151.843771 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -42.885 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: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -436.952463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.952463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.249578 (E_RNA) where: Base-Base interactions energy: -293.488 where: short stacking energy: -129.207 Base-Backbone interact. energy: -0.485 local terms energy: -143.276718 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -33.914 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: 243 Temperature: 1.000000 Total energy: -445.382487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.382487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.123674 (E_RNA) where: Base-Base interactions energy: -301.978 where: short stacking energy: -135.330 Base-Backbone interact. energy: -0.698 local terms energy: -143.448374 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -420.670486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.670486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.853501 (E_RNA) where: Base-Base interactions energy: -279.111 where: short stacking energy: -124.659 Base-Backbone interact. energy: -1.273 local terms energy: -140.469411 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -387.619149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.619149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.619149 (E_RNA) where: Base-Base interactions energy: -266.229 where: short stacking energy: -116.041 Base-Backbone interact. energy: -1.890 local terms energy: -119.500149 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -386.954042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.954042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.897718 (E_RNA) where: Base-Base interactions energy: -266.126 where: short stacking energy: -132.283 Base-Backbone interact. energy: -0.302 local terms energy: -121.469199 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -362.823702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.823702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.072952 (E_RNA) where: Base-Base interactions energy: -241.100 where: short stacking energy: -90.305 Base-Backbone interact. energy: -0.960 local terms energy: -121.012844 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -22.849 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: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -337.712658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.712658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.722038 (E_RNA) where: Base-Base interactions energy: -217.509 where: short stacking energy: -93.402 Base-Backbone interact. energy: -0.138 local terms energy: -120.075479 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -21.864 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -337.632062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.632062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.972556 (E_RNA) where: Base-Base interactions energy: -225.880 where: short stacking energy: -91.565 Base-Backbone interact. energy: -0.199 local terms energy: -111.893313 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -320.394907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.394907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.394907 (E_RNA) where: Base-Base interactions energy: -209.416 where: short stacking energy: -84.800 Base-Backbone interact. energy: -0.631 local terms energy: -110.348684 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -19.716 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: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -466.717074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.717074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.752127 (E_RNA) where: Base-Base interactions energy: -317.181 where: short stacking energy: -138.927 Base-Backbone interact. energy: -0.520 local terms energy: -149.051491 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -446.073807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.073807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.185372 (E_RNA) where: Base-Base interactions energy: -295.831 where: short stacking energy: -120.822 Base-Backbone interact. energy: -0.112 local terms energy: -150.242379 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -435.810442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.810442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.946842 (E_RNA) where: Base-Base interactions energy: -298.643 where: short stacking energy: -138.792 Base-Backbone interact. energy: -0.090 local terms energy: -137.214456 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -40.721 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: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -424.329636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.329636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.616896 (E_RNA) where: Base-Base interactions energy: -282.353 where: short stacking energy: -128.949 Base-Backbone interact. energy: -1.223 local terms energy: -141.041593 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -401.964913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.964913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.001477 (E_RNA) where: Base-Base interactions energy: -269.754 where: short stacking energy: -118.479 Base-Backbone interact. energy: -0.197 local terms energy: -132.050303 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -390.505221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.505221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.537159 (E_RNA) where: Base-Base interactions energy: -261.623 where: short stacking energy: -109.127 Base-Backbone interact. energy: 0.073 local terms energy: -128.987418 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -29.256 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: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -347.004073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.004073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.261776 (E_RNA) where: Base-Base interactions energy: -231.546 where: short stacking energy: -98.893 Base-Backbone interact. energy: -0.229 local terms energy: -115.486848 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -341.354867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.354867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.686603 (E_RNA) where: Base-Base interactions energy: -223.144 where: short stacking energy: -92.390 Base-Backbone interact. energy: 0.374 local terms energy: -118.916582 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -22.222 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: 244 Temperature: 1.300000 Total energy: -347.294862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.294862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.389794 (E_RNA) where: Base-Base interactions energy: -241.019 where: short stacking energy: -102.932 Base-Backbone interact. energy: -0.326 local terms energy: -106.044732 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -29.447 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: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -338.255666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.255666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.411680 (E_RNA) where: Base-Base interactions energy: -233.739 where: short stacking energy: -99.178 Base-Backbone interact. energy: 0.442 local terms energy: -105.113898 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -19.725 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: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -470.854580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.854580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.570584 (E_RNA) where: Base-Base interactions energy: -322.724 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.224 local terms energy: -148.622448 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -43.136 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: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -436.597561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.597561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.658871 (E_RNA) where: Base-Base interactions energy: -289.981 where: short stacking energy: -125.910 Base-Backbone interact. energy: -0.511 local terms energy: -146.166783 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -431.991708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.991708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.211593 (E_RNA) where: Base-Base interactions energy: -295.592 where: short stacking energy: -129.313 Base-Backbone interact. energy: -0.524 local terms energy: -136.095245 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -34.134 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: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -417.641955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.641955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.869049 (E_RNA) where: Base-Base interactions energy: -276.792 where: short stacking energy: -116.324 Base-Backbone interact. energy: -0.261 local terms energy: -140.815940 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -437.329714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.329714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.390289 (E_RNA) where: Base-Base interactions energy: -296.619 where: short stacking energy: -124.575 Base-Backbone interact. energy: -0.096 local terms energy: -140.675699 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -391.574949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.574949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.741505 (E_RNA) where: Base-Base interactions energy: -263.738 where: short stacking energy: -115.125 Base-Backbone interact. energy: 1.075 local terms energy: -129.078341 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -355.229529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.229529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.421688 (E_RNA) where: Base-Base interactions energy: -238.677 where: short stacking energy: -103.264 Base-Backbone interact. energy: -1.009 local terms energy: -115.735138 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -25.874 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: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -358.198435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.198435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.450480 (E_RNA) where: Base-Base interactions energy: -238.057 where: short stacking energy: -106.810 Base-Backbone interact. energy: -0.286 local terms energy: -120.108083 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -29.256 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: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -343.831275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.831275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.071324 (E_RNA) where: Base-Base interactions energy: -249.644 where: short stacking energy: -113.124 Base-Backbone interact. energy: -0.447 local terms energy: -93.980875 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -1.853 tors. eta vs tors. theta energy: -28.088 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: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -327.899312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.899312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.256273 (E_RNA) where: Base-Base interactions energy: -212.788 where: short stacking energy: -94.485 Base-Backbone interact. energy: -1.635 local terms energy: -113.832613 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -453.224903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.224903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.363519 (E_RNA) where: Base-Base interactions energy: -305.919 where: short stacking energy: -139.120 Base-Backbone interact. energy: 0.714 local terms energy: -148.158341 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -422.985836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.985836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.106816 (E_RNA) where: Base-Base interactions energy: -283.990 where: short stacking energy: -121.542 Base-Backbone interact. energy: -0.208 local terms energy: -138.909484 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -425.083782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.083782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.440470 (E_RNA) where: Base-Base interactions energy: -289.070 where: short stacking energy: -128.916 Base-Backbone interact. energy: -0.311 local terms energy: -136.059345 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -401.447409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.447409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.527574 (E_RNA) where: Base-Base interactions energy: -261.848 where: short stacking energy: -117.205 Base-Backbone interact. energy: 0.121 local terms energy: -139.801037 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -32.571 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: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -385.901821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.901821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.376674 (E_RNA) where: Base-Base interactions energy: -269.681 where: short stacking energy: -108.675 Base-Backbone interact. energy: -0.142 local terms energy: -116.553359 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -29.408 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: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -387.310523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.310523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.614092 (E_RNA) where: Base-Base interactions energy: -267.937 where: short stacking energy: -113.979 Base-Backbone interact. energy: 0.456 local terms energy: -120.132744 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -366.546840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.546840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.100090 (E_RNA) where: Base-Base interactions energy: -246.327 where: short stacking energy: -105.253 Base-Backbone interact. energy: -0.227 local terms energy: -120.546853 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -29.278 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: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -353.170255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.170255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.431813 (E_RNA) where: Base-Base interactions energy: -240.069 where: short stacking energy: -105.844 Base-Backbone interact. energy: -0.098 local terms energy: -113.265160 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -23.961 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: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -334.530981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.530981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.728605 (E_RNA) where: Base-Base interactions energy: -215.858 where: short stacking energy: -84.818 Base-Backbone interact. energy: 0.420 local terms energy: -119.290777 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -25.604 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: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -321.802310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.802310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.852721 (E_RNA) where: Base-Base interactions energy: -221.493 where: short stacking energy: -91.144 Base-Backbone interact. energy: -1.002 local terms energy: -99.357407 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -21.672 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: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -468.363665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.363665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.790175 (E_RNA) where: Base-Base interactions energy: -315.589 where: short stacking energy: -129.943 Base-Backbone interact. energy: -1.505 local terms energy: -151.696074 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -441.068714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.068714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.085664 (E_RNA) where: Base-Base interactions energy: -291.281 where: short stacking energy: -134.822 Base-Backbone interact. energy: -0.238 local terms energy: -149.566666 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -39.968 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: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -417.599524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.599524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.599524 (E_RNA) where: Base-Base interactions energy: -277.676 where: short stacking energy: -119.647 Base-Backbone interact. energy: -0.177 local terms energy: -139.746385 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -393.092165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.092165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.306026 (E_RNA) where: Base-Base interactions energy: -263.577 where: short stacking energy: -116.682 Base-Backbone interact. energy: -0.145 local terms energy: -129.584014 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -392.034393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.034393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.679817 (E_RNA) where: Base-Base interactions energy: -269.221 where: short stacking energy: -117.890 Base-Backbone interact. energy: -0.247 local terms energy: -123.212405 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -397.410093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.410093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.806968 (E_RNA) where: Base-Base interactions energy: -259.410 where: short stacking energy: -114.735 Base-Backbone interact. energy: -0.783 local terms energy: -137.613684 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -357.769280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.769280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.842943 (E_RNA) where: Base-Base interactions energy: -242.603 where: short stacking energy: -113.790 Base-Backbone interact. energy: -0.168 local terms energy: -115.072548 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -25.114 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: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -350.450658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.450658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.726088 (E_RNA) where: Base-Base interactions energy: -234.771 where: short stacking energy: -108.711 Base-Backbone interact. energy: -0.287 local terms energy: -115.667854 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -26.109 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: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -331.586599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.586599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.767054 (E_RNA) where: Base-Base interactions energy: -220.751 where: short stacking energy: -93.096 Base-Backbone interact. energy: 1.968 local terms energy: -112.984459 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -19.163 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: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -339.514664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.514664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.697457 (E_RNA) where: Base-Base interactions energy: -231.615 where: short stacking energy: -104.191 Base-Backbone interact. energy: -0.616 local terms energy: -107.465770 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -462.735466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.735466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.195248 (E_RNA) where: Base-Base interactions energy: -319.942 where: short stacking energy: -135.135 Base-Backbone interact. energy: -0.317 local terms energy: -142.936882 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -428.866360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.866360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.955916 (E_RNA) where: Base-Base interactions energy: -282.892 where: short stacking energy: -127.076 Base-Backbone interact. energy: -0.009 local terms energy: -146.054707 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -42.024 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: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -406.842847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.842847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.232899 (E_RNA) where: Base-Base interactions energy: -271.968 where: short stacking energy: -117.315 Base-Backbone interact. energy: -0.055 local terms energy: -135.210057 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -413.125270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.125270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.153422 (E_RNA) where: Base-Base interactions energy: -276.957 where: short stacking energy: -126.184 Base-Backbone interact. energy: -0.239 local terms energy: -135.956707 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -36.770 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: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -383.703752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.703752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.030552 (E_RNA) where: Base-Base interactions energy: -249.561 where: short stacking energy: -113.230 Base-Backbone interact. energy: -0.509 local terms energy: -133.961125 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -378.635276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.635276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.647496 (E_RNA) where: Base-Base interactions energy: -258.193 where: short stacking energy: -106.847 Base-Backbone interact. energy: -0.269 local terms energy: -120.185104 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -366.193627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.193627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.614798 (E_RNA) where: Base-Base interactions energy: -247.936 where: short stacking energy: -115.768 Base-Backbone interact. energy: -0.003 local terms energy: -118.675278 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -373.385505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.385505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.805813 (E_RNA) where: Base-Base interactions energy: -244.430 where: short stacking energy: -107.676 Base-Backbone interact. energy: -1.107 local terms energy: -128.269349 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -337.701001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.701001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.263825 (E_RNA) where: Base-Base interactions energy: -228.574 where: short stacking energy: -94.752 Base-Backbone interact. energy: 0.048 local terms energy: -109.737627 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -329.216451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.216451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.879359 (E_RNA) where: Base-Base interactions energy: -219.669 where: short stacking energy: -86.263 Base-Backbone interact. energy: -0.282 local terms energy: -109.928699 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -19.208 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: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -459.368501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.368501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.836945 (E_RNA) where: Base-Base interactions energy: -315.991 where: short stacking energy: -136.369 Base-Backbone interact. energy: -1.116 local terms energy: -142.729275 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -409.606681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.606681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.721484 (E_RNA) where: Base-Base interactions energy: -264.083 where: short stacking energy: -117.528 Base-Backbone interact. energy: -0.597 local terms energy: -145.040697 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -30.511 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: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -441.849272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.849272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.072550 (E_RNA) where: Base-Base interactions energy: -286.556 where: short stacking energy: -127.365 Base-Backbone interact. energy: -0.277 local terms energy: -155.239611 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -38.195 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: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -382.681807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.681807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.010139 (E_RNA) where: Base-Base interactions energy: -248.706 where: short stacking energy: -109.505 Base-Backbone interact. energy: -0.487 local terms energy: -133.816878 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -391.025817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.025817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.154235 (E_RNA) where: Base-Base interactions energy: -260.665 where: short stacking energy: -110.840 Base-Backbone interact. energy: -0.322 local terms energy: -130.167322 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -373.645402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.645402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.954089 (E_RNA) where: Base-Base interactions energy: -246.587 where: short stacking energy: -112.167 Base-Backbone interact. energy: -0.147 local terms energy: -127.219926 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -31.625 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: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -368.796110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.796110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.897045 (E_RNA) where: Base-Base interactions energy: -244.277 where: short stacking energy: -108.006 Base-Backbone interact. energy: -1.468 local terms energy: -123.152550 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -353.095477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.095477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.540393 (E_RNA) where: Base-Base interactions energy: -231.396 where: short stacking energy: -106.135 Base-Backbone interact. energy: -0.182 local terms energy: -121.962248 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -331.861786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.861786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.887066 (E_RNA) where: Base-Base interactions energy: -224.903 where: short stacking energy: -92.765 Base-Backbone interact. energy: -1.312 local terms energy: -105.672527 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -23.915 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: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -336.407191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.407191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.547939 (E_RNA) where: Base-Base interactions energy: -234.089 where: short stacking energy: -97.667 Base-Backbone interact. energy: -1.853 local terms energy: -100.605349 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -25.950 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: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -466.079172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.079172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.363671 (E_RNA) where: Base-Base interactions energy: -323.816 where: short stacking energy: -145.786 Base-Backbone interact. energy: -0.199 local terms energy: -142.348387 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -39.823 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: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -429.425138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.425138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.486405 (E_RNA) where: Base-Base interactions energy: -281.759 where: short stacking energy: -125.083 Base-Backbone interact. energy: -0.350 local terms energy: -147.377362 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -432.814070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.814070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.063833 (E_RNA) where: Base-Base interactions energy: -290.025 where: short stacking energy: -137.866 Base-Backbone interact. energy: -0.373 local terms energy: -142.665565 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -41.998 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: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -394.623144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.623144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.841296 (E_RNA) where: Base-Base interactions energy: -262.510 where: short stacking energy: -120.230 Base-Backbone interact. energy: -0.200 local terms energy: -132.130977 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -30.149 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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -393.511222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.511222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.902265 (E_RNA) where: Base-Base interactions energy: -268.495 where: short stacking energy: -112.979 Base-Backbone interact. energy: -0.306 local terms energy: -125.101776 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -394.839455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.839455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.122999 (E_RNA) where: Base-Base interactions energy: -255.329 where: short stacking energy: -122.022 Base-Backbone interact. energy: -0.147 local terms energy: -139.646222 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -34.297 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: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -358.268102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.268102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.678163 (E_RNA) where: Base-Base interactions energy: -235.754 where: short stacking energy: -110.608 Base-Backbone interact. energy: 3.050 local terms energy: -125.973375 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -28.544 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -354.955169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.955169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.329805 (E_RNA) where: Base-Base interactions energy: -228.036 where: short stacking energy: -103.079 Base-Backbone interact. energy: -0.214 local terms energy: -127.080444 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -29.195 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: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -355.714655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.714655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.795886 (E_RNA) where: Base-Base interactions energy: -241.434 where: short stacking energy: -109.526 Base-Backbone interact. energy: -1.077 local terms energy: -113.284981 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -31.484 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: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -319.033599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.033599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.411865 (E_RNA) where: Base-Base interactions energy: -210.711 where: short stacking energy: -97.525 Base-Backbone interact. energy: 0.579 local terms energy: -109.279855 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -24.064 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: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -471.975740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.975740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.189351 (E_RNA) where: Base-Base interactions energy: -315.958 where: short stacking energy: -137.562 Base-Backbone interact. energy: -1.695 local terms energy: -154.536303 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -426.029952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.029952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.091533 (E_RNA) where: Base-Base interactions energy: -287.840 where: short stacking energy: -131.773 Base-Backbone interact. energy: -0.775 local terms energy: -137.476676 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -35.871 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: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -441.744535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.744535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.040291 (E_RNA) where: Base-Base interactions energy: -300.701 where: short stacking energy: -126.823 Base-Backbone interact. energy: -0.201 local terms energy: -141.138145 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -37.931 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: 251 Temperature: 1.050000 Total energy: -416.903816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.903816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.000920 (E_RNA) where: Base-Base interactions energy: -281.818 where: short stacking energy: -135.152 Base-Backbone interact. energy: -0.667 local terms energy: -134.516026 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -401.490122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.490122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.509114 (E_RNA) where: Base-Base interactions energy: -272.491 where: short stacking energy: -121.058 Base-Backbone interact. energy: -0.952 local terms energy: -128.065806 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -361.061067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.061067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.690100 (E_RNA) where: Base-Base interactions energy: -249.543 where: short stacking energy: -110.488 Base-Backbone interact. energy: -0.198 local terms energy: -111.948328 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -33.207 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: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -361.105685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.105685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.684223 (E_RNA) where: Base-Base interactions energy: -244.556 where: short stacking energy: -111.292 Base-Backbone interact. energy: -0.319 local terms energy: -116.808922 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -368.150985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.150985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.625551 (E_RNA) where: Base-Base interactions energy: -245.315 where: short stacking energy: -111.058 Base-Backbone interact. energy: -0.021 local terms energy: -123.288931 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -31.494 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: 251 Temperature: 1.300000 Total energy: -334.095849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.095849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.543025 (E_RNA) where: Base-Base interactions energy: -214.650 where: short stacking energy: -96.510 Base-Backbone interact. energy: -0.706 local terms energy: -119.187869 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -22.470 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: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -339.635822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.635822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.196441 (E_RNA) where: Base-Base interactions energy: -218.222 where: short stacking energy: -93.060 Base-Backbone interact. energy: -0.479 local terms energy: -121.495809 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -464.264992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.264992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.286096 (E_RNA) where: Base-Base interactions energy: -313.042 where: short stacking energy: -140.068 Base-Backbone interact. energy: -1.638 local terms energy: -149.605415 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -37.461 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: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -418.556141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.556141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.985063 (E_RNA) where: Base-Base interactions energy: -278.543 where: short stacking energy: -119.822 Base-Backbone interact. energy: -0.824 local terms energy: -139.617995 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -30.503 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: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -437.758010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.758010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.041528 (E_RNA) where: Base-Base interactions energy: -300.540 where: short stacking energy: -134.023 Base-Backbone interact. energy: 0.119 local terms energy: -137.620657 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -412.218557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.218557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.405589 (E_RNA) where: Base-Base interactions energy: -274.516 where: short stacking energy: -120.686 Base-Backbone interact. energy: 0.494 local terms energy: -138.383918 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -423.939694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.939694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.021145 (E_RNA) where: Base-Base interactions energy: -276.418 where: short stacking energy: -122.777 Base-Backbone interact. energy: -0.316 local terms energy: -147.287972 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -362.210973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.210973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.569164 (E_RNA) where: Base-Base interactions energy: -240.989 where: short stacking energy: -108.951 Base-Backbone interact. energy: -0.173 local terms energy: -121.407212 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -25.436 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: 252 Temperature: 1.200000 Total energy: -374.433496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.433496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.672910 (E_RNA) where: Base-Base interactions energy: -267.255 where: short stacking energy: -110.214 Base-Backbone interact. energy: 1.276 local terms energy: -108.693890 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -362.154987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.154987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.665741 (E_RNA) where: Base-Base interactions energy: -246.963 where: short stacking energy: -102.132 Base-Backbone interact. energy: -0.410 local terms energy: -115.292479 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -31.317 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: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -330.637642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.637642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.990342 (E_RNA) where: Base-Base interactions energy: -220.444 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.867 local terms energy: -109.679466 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -327.109881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.109881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.481053 (E_RNA) where: Base-Base interactions energy: -229.584 where: short stacking energy: -101.338 Base-Backbone interact. energy: -1.125 local terms energy: -96.772474 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -21.536 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: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -471.100691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.100691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.284528 (E_RNA) where: Base-Base interactions energy: -316.575 where: short stacking energy: -134.429 Base-Backbone interact. energy: -0.218 local terms energy: -154.491586 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -40.713 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: 253 Temperature: 0.950000 Total energy: -422.203634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.203634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.270620 (E_RNA) where: Base-Base interactions energy: -282.053 where: short stacking energy: -116.813 Base-Backbone interact. energy: -0.629 local terms energy: -139.588357 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -403.932006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.932006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.978687 (E_RNA) where: Base-Base interactions energy: -269.504 where: short stacking energy: -117.368 Base-Backbone interact. energy: -0.613 local terms energy: -133.861476 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -32.153 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: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -417.891750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.891750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.967330 (E_RNA) where: Base-Base interactions energy: -285.544 where: short stacking energy: -121.911 Base-Backbone interact. energy: -0.671 local terms energy: -131.752417 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -33.500 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: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -399.457206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.457206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.908798 (E_RNA) where: Base-Base interactions energy: -266.504 where: short stacking energy: -120.855 Base-Backbone interact. energy: -0.189 local terms energy: -133.216157 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -37.851 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: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -395.561934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.561934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.701098 (E_RNA) where: Base-Base interactions energy: -272.732 where: short stacking energy: -115.883 Base-Backbone interact. energy: -0.665 local terms energy: -122.303772 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -362.897187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.897187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.071356 (E_RNA) where: Base-Base interactions energy: -248.052 where: short stacking energy: -115.503 Base-Backbone interact. energy: -0.546 local terms energy: -114.473295 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -348.482887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.482887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.705839 (E_RNA) where: Base-Base interactions energy: -233.531 where: short stacking energy: -96.294 Base-Backbone interact. energy: -0.148 local terms energy: -115.027112 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -24.313 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: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -337.447098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.447098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.701376 (E_RNA) where: Base-Base interactions energy: -227.793 where: short stacking energy: -109.828 Base-Backbone interact. energy: 0.444 local terms energy: -110.352170 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -26.081 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: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -328.979635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.979635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.888504 (E_RNA) where: Base-Base interactions energy: -218.468 where: short stacking energy: -97.928 Base-Backbone interact. energy: -1.557 local terms energy: -110.863234 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -473.760442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.760442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.994826 (E_RNA) where: Base-Base interactions energy: -319.715 where: short stacking energy: -137.235 Base-Backbone interact. energy: -0.919 local terms energy: -153.360510 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -437.829841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.829841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.927024 (E_RNA) where: Base-Base interactions energy: -299.628 where: short stacking energy: -133.963 Base-Backbone interact. energy: -0.289 local terms energy: -138.009473 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -423.807414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.807414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.877097 (E_RNA) where: Base-Base interactions energy: -284.182 where: short stacking energy: -118.781 Base-Backbone interact. energy: -1.039 local terms energy: -138.655866 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -412.126418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.126418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.398866 (E_RNA) where: Base-Base interactions energy: -268.491 where: short stacking energy: -104.226 Base-Backbone interact. energy: -1.836 local terms energy: -142.072759 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -396.677314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.677314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.324964 (E_RNA) where: Base-Base interactions energy: -266.467 where: short stacking energy: -122.231 Base-Backbone interact. energy: -0.341 local terms energy: -130.517090 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -403.370125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.370125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.604454 (E_RNA) where: Base-Base interactions energy: -272.037 where: short stacking energy: -120.044 Base-Backbone interact. energy: -0.854 local terms energy: -130.713403 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -34.330 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: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -377.720039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.720039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.962485 (E_RNA) where: Base-Base interactions energy: -247.630 where: short stacking energy: -118.682 Base-Backbone interact. energy: -0.016 local terms energy: -130.316022 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -358.603993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.603993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.695395 (E_RNA) where: Base-Base interactions energy: -233.699 where: short stacking energy: -102.238 Base-Backbone interact. energy: -0.100 local terms energy: -124.896207 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -23.742 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: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -331.823804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.823804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.298920 (E_RNA) where: Base-Base interactions energy: -226.986 where: short stacking energy: -96.672 Base-Backbone interact. energy: -0.504 local terms energy: -104.808848 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -26.051 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: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -344.632203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.632203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.801933 (E_RNA) where: Base-Base interactions energy: -231.532 where: short stacking energy: -105.807 Base-Backbone interact. energy: -0.052 local terms energy: -113.217021 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -26.821 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: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -467.210646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.210646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.264612 (E_RNA) where: Base-Base interactions energy: -321.215 where: short stacking energy: -141.424 Base-Backbone interact. energy: 0.659 local terms energy: -146.708624 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -458.562042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.562042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.785732 (E_RNA) where: Base-Base interactions energy: -310.593 where: short stacking energy: -134.381 Base-Backbone interact. energy: -0.204 local terms energy: -147.988450 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -418.222281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.222281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.277681 (E_RNA) where: Base-Base interactions energy: -281.524 where: short stacking energy: -123.230 Base-Backbone interact. energy: -0.297 local terms energy: -136.456982 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -417.859413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.859413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.944047 (E_RNA) where: Base-Base interactions energy: -281.239 where: short stacking energy: -123.449 Base-Backbone interact. energy: -0.956 local terms energy: -135.749172 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -40.609 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: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -386.899479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.899479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.958151 (E_RNA) where: Base-Base interactions energy: -260.796 where: short stacking energy: -116.727 Base-Backbone interact. energy: -1.187 local terms energy: -124.975100 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -28.588 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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -383.123314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.123314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.238026 (E_RNA) where: Base-Base interactions energy: -252.246 where: short stacking energy: -115.701 Base-Backbone interact. energy: -0.953 local terms energy: -130.038541 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -33.572 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: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -384.408340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.408340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.466952 (E_RNA) where: Base-Base interactions energy: -257.244 where: short stacking energy: -113.429 Base-Backbone interact. energy: -1.126 local terms energy: -126.096514 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -33.040 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: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -359.124925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.124925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.425409 (E_RNA) where: Base-Base interactions energy: -255.775 where: short stacking energy: -112.838 Base-Backbone interact. energy: -0.257 local terms energy: -103.393966 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -344.752191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.752191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.800822 (E_RNA) where: Base-Base interactions energy: -233.761 where: short stacking energy: -89.753 Base-Backbone interact. energy: -0.299 local terms energy: -110.740899 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -25.941 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: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -330.868142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.868142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.197541 (E_RNA) where: Base-Base interactions energy: -225.956 where: short stacking energy: -103.437 Base-Backbone interact. energy: -0.323 local terms energy: -104.917773 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -20.434 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: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -465.534859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.534859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.901365 (E_RNA) where: Base-Base interactions energy: -309.217 where: short stacking energy: -131.714 Base-Backbone interact. energy: -0.135 local terms energy: -156.549172 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -38.956 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: 256 Temperature: 0.950000 Total energy: -452.366012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.366012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.394360 (E_RNA) where: Base-Base interactions energy: -301.636 where: short stacking energy: -133.215 Base-Backbone interact. energy: -1.005 local terms energy: -149.753912 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -404.514842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.514842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.788761 (E_RNA) where: Base-Base interactions energy: -274.996 where: short stacking energy: -116.863 Base-Backbone interact. energy: -0.497 local terms energy: -129.295084 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -407.775279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.775279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.988490 (E_RNA) where: Base-Base interactions energy: -267.179 where: short stacking energy: -124.305 Base-Backbone interact. energy: -0.389 local terms energy: -140.420557 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -389.140858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.140858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.287475 (E_RNA) where: Base-Base interactions energy: -261.046 where: short stacking energy: -109.884 Base-Backbone interact. energy: -0.383 local terms energy: -127.857955 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -405.777726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.777726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.161500 (E_RNA) where: Base-Base interactions energy: -270.475 where: short stacking energy: -122.208 Base-Backbone interact. energy: -0.055 local terms energy: -135.631770 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -361.396676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.396676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.687847 (E_RNA) where: Base-Base interactions energy: -244.214 where: short stacking energy: -113.281 Base-Backbone interact. energy: 0.133 local terms energy: -117.606809 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -33.390 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: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -351.733247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.733247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.945130 (E_RNA) where: Base-Base interactions energy: -238.179 where: short stacking energy: -105.623 Base-Backbone interact. energy: -0.018 local terms energy: -113.748642 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -29.521 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: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -347.633386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.633386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.935461 (E_RNA) where: Base-Base interactions energy: -231.482 where: short stacking energy: -104.807 Base-Backbone interact. energy: -0.151 local terms energy: -116.302000 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -30.943 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: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -351.076220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.076220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.443916 (E_RNA) where: Base-Base interactions energy: -231.803 where: short stacking energy: -89.448 Base-Backbone interact. energy: -0.567 local terms energy: -119.073806 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -460.114787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.114787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.754795 (E_RNA) where: Base-Base interactions energy: -313.180 where: short stacking energy: -138.169 Base-Backbone interact. energy: -1.347 local terms energy: -146.228190 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -449.294263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.294263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.400473 (E_RNA) where: Base-Base interactions energy: -303.626 where: short stacking energy: -139.287 Base-Backbone interact. energy: 0.410 local terms energy: -146.184141 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -416.219930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.219930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.253260 (E_RNA) where: Base-Base interactions energy: -282.579 where: short stacking energy: -129.939 Base-Backbone interact. energy: -0.432 local terms energy: -133.242194 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -32.419 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: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -428.833746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.833746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.088294 (E_RNA) where: Base-Base interactions energy: -287.328 where: short stacking energy: -123.501 Base-Backbone interact. energy: -0.992 local terms energy: -140.768221 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -394.161353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.161353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.333865 (E_RNA) where: Base-Base interactions energy: -267.728 where: short stacking energy: -117.050 Base-Backbone interact. energy: -0.192 local terms energy: -126.414518 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -35.715 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: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -385.690695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.690695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.914251 (E_RNA) where: Base-Base interactions energy: -258.669 where: short stacking energy: -106.680 Base-Backbone interact. energy: -0.154 local terms energy: -127.091740 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -379.825130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.825130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.851964 (E_RNA) where: Base-Base interactions energy: -255.123 where: short stacking energy: -106.555 Base-Backbone interact. energy: -1.351 local terms energy: -123.376983 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -30.065 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: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -368.848987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.848987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.163549 (E_RNA) where: Base-Base interactions energy: -246.635 where: short stacking energy: -112.284 Base-Backbone interact. energy: -0.941 local terms energy: -121.587764 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -35.494 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: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -346.897783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.897783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.965418 (E_RNA) where: Base-Base interactions energy: -246.766 where: short stacking energy: -110.506 Base-Backbone interact. energy: 0.091 local terms energy: -100.291333 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -24.325 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: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -322.561270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.561270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.752133 (E_RNA) where: Base-Base interactions energy: -223.093 where: short stacking energy: -92.899 Base-Backbone interact. energy: 2.484 local terms energy: -102.143229 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -24.251 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: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -467.849342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.849342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.122500 (E_RNA) where: Base-Base interactions energy: -317.457 where: short stacking energy: -136.600 Base-Backbone interact. energy: -0.245 local terms energy: -150.420299 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -445.848717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.848717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.027144 (E_RNA) where: Base-Base interactions energy: -301.108 where: short stacking energy: -142.471 Base-Backbone interact. energy: -0.968 local terms energy: -143.950456 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -429.880053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.880053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.994058 (E_RNA) where: Base-Base interactions energy: -287.266 where: short stacking energy: -129.359 Base-Backbone interact. energy: -0.129 local terms energy: -142.599300 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -404.750889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.750889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.082428 (E_RNA) where: Base-Base interactions energy: -269.824 where: short stacking energy: -120.339 Base-Backbone interact. energy: -0.156 local terms energy: -135.102850 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -31.813 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: 258 Temperature: 1.100000 Total energy: -372.575061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.575061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.726798 (E_RNA) where: Base-Base interactions energy: -239.701 where: short stacking energy: -108.881 Base-Backbone interact. energy: -0.199 local terms energy: -132.827178 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -380.869397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.869397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.516586 (E_RNA) where: Base-Base interactions energy: -263.504 where: short stacking energy: -122.294 Base-Backbone interact. energy: -0.092 local terms energy: -117.919957 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -28.455 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: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -359.872845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.872845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.111864 (E_RNA) where: Base-Base interactions energy: -242.599 where: short stacking energy: -111.976 Base-Backbone interact. energy: 1.016 local terms energy: -118.528486 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -360.397366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.397366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.697421 (E_RNA) where: Base-Base interactions energy: -247.353 where: short stacking energy: -104.741 Base-Backbone interact. energy: -0.311 local terms energy: -113.033279 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -347.867302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.867302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.345796 (E_RNA) where: Base-Base interactions energy: -229.384 where: short stacking energy: -94.765 Base-Backbone interact. energy: -1.353 local terms energy: -117.609194 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -344.612755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.612755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.904679 (E_RNA) where: Base-Base interactions energy: -237.977 where: short stacking energy: -96.036 Base-Backbone interact. energy: -0.260 local terms energy: -106.667787 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -21.364 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: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -461.605400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.605400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.660684 (E_RNA) where: Base-Base interactions energy: -313.973 where: short stacking energy: -140.744 Base-Backbone interact. energy: 0.258 local terms energy: -147.946240 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -41.431 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: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -433.143668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.143668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.491326 (E_RNA) where: Base-Base interactions energy: -292.460 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.064 local terms energy: -140.967525 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -39.683 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -439.548535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.548535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.782900 (E_RNA) where: Base-Base interactions energy: -291.962 where: short stacking energy: -130.572 Base-Backbone interact. energy: 0.070 local terms energy: -147.890937 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -401.930610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.930610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.010714 (E_RNA) where: Base-Base interactions energy: -266.260 where: short stacking energy: -104.785 Base-Backbone interact. energy: -0.840 local terms energy: -134.910723 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -31.994 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: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -395.693649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.693649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.433981 (E_RNA) where: Base-Base interactions energy: -260.908 where: short stacking energy: -115.672 Base-Backbone interact. energy: -0.034 local terms energy: -135.492659 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -384.084937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.084937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.160012 (E_RNA) where: Base-Base interactions energy: -256.158 where: short stacking energy: -119.474 Base-Backbone interact. energy: -0.039 local terms energy: -127.962989 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -34.021 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: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -381.405072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.405072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.616017 (E_RNA) where: Base-Base interactions energy: -260.429 where: short stacking energy: -110.434 Base-Backbone interact. energy: -1.422 local terms energy: -119.765445 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -26.214 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: 259 Temperature: 1.250000 Total energy: -366.681126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.681126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.708044 (E_RNA) where: Base-Base interactions energy: -240.433 where: short stacking energy: -90.341 Base-Backbone interact. energy: -0.243 local terms energy: -126.032356 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -27.883 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: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -365.882971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.882971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.951622 (E_RNA) where: Base-Base interactions energy: -242.432 where: short stacking energy: -101.166 Base-Backbone interact. energy: -0.502 local terms energy: -123.018329 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -27.584 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: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -332.618753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.618753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.778814 (E_RNA) where: Base-Base interactions energy: -219.710 where: short stacking energy: -93.888 Base-Backbone interact. energy: 1.244 local terms energy: -114.312801 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -28.245 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: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -465.759290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.759290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.815436 (E_RNA) where: Base-Base interactions energy: -317.767 where: short stacking energy: -141.414 Base-Backbone interact. energy: -0.810 local terms energy: -147.239223 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -42.371 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: 260 Temperature: 0.950000 Total energy: -452.010752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.010752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.090884 (E_RNA) where: Base-Base interactions energy: -310.931 where: short stacking energy: -134.237 Base-Backbone interact. energy: -0.426 local terms energy: -140.733724 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -39.893 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: 260 Temperature: 1.000000 Total energy: -438.947519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.947519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.328572 (E_RNA) where: Base-Base interactions energy: -297.140 where: short stacking energy: -126.804 Base-Backbone interact. energy: -0.530 local terms energy: -141.657881 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -401.437263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.437263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.531223 (E_RNA) where: Base-Base interactions energy: -273.751 where: short stacking energy: -118.649 Base-Backbone interact. energy: -1.304 local terms energy: -126.476057 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -32.137 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: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -409.234137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.234137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.666067 (E_RNA) where: Base-Base interactions energy: -273.168 where: short stacking energy: -121.211 Base-Backbone interact. energy: -0.262 local terms energy: -136.236723 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -32.174 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -387.855140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.855140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.208459 (E_RNA) where: Base-Base interactions energy: -253.420 where: short stacking energy: -110.805 Base-Backbone interact. energy: -0.213 local terms energy: -134.575238 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -30.638 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: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -355.541159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.541159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.870212 (E_RNA) where: Base-Base interactions energy: -236.637 where: short stacking energy: -93.263 Base-Backbone interact. energy: -1.308 local terms energy: -117.924636 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -364.239750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.239750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.241959 (E_RNA) where: Base-Base interactions energy: -256.811 where: short stacking energy: -109.214 Base-Backbone interact. energy: 1.382 local terms energy: -108.812855 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -26.911 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: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -349.241788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.241788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.610980 (E_RNA) where: Base-Base interactions energy: -231.427 where: short stacking energy: -109.049 Base-Backbone interact. energy: -0.389 local terms energy: -117.794358 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -27.644 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: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -328.770350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.770350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.827860 (E_RNA) where: Base-Base interactions energy: -227.587 where: short stacking energy: -92.884 Base-Backbone interact. energy: -0.421 local terms energy: -100.819861 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -20.159 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: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -451.506822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.506822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.528461 (E_RNA) where: Base-Base interactions energy: -307.731 where: short stacking energy: -120.459 Base-Backbone interact. energy: -0.105 local terms energy: -143.691856 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -449.420911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.420911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.871521 (E_RNA) where: Base-Base interactions energy: -305.601 where: short stacking energy: -141.576 Base-Backbone interact. energy: -0.129 local terms energy: -144.141036 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -41.648 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: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -430.687246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.687246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.981670 (E_RNA) where: Base-Base interactions energy: -291.501 where: short stacking energy: -130.756 Base-Backbone interact. energy: -0.032 local terms energy: -139.448178 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -390.550436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.550436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.800007 (E_RNA) where: Base-Base interactions energy: -269.035 where: short stacking energy: -116.004 Base-Backbone interact. energy: -0.878 local terms energy: -120.887172 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -27.850 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: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -377.049132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.049132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.118156 (E_RNA) where: Base-Base interactions energy: -243.900 where: short stacking energy: -103.430 Base-Backbone interact. energy: -0.421 local terms energy: -132.796839 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -389.094610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.094610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.714445 (E_RNA) where: Base-Base interactions energy: -266.440 where: short stacking energy: -116.604 Base-Backbone interact. energy: -0.112 local terms energy: -123.162365 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -369.273502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.273502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.552917 (E_RNA) where: Base-Base interactions energy: -242.487 where: short stacking energy: -103.211 Base-Backbone interact. energy: -0.219 local terms energy: -126.846809 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -32.446 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: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -342.449006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.449006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.868098 (E_RNA) where: Base-Base interactions energy: -233.121 where: short stacking energy: -99.791 Base-Backbone interact. energy: -1.003 local terms energy: -108.743884 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -20.550 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: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -350.746811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.746811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.907296 (E_RNA) where: Base-Base interactions energy: -244.261 where: short stacking energy: -106.555 Base-Backbone interact. energy: -0.037 local terms energy: -106.609244 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -28.795 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: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -326.989811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.989811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.442034 (E_RNA) where: Base-Base interactions energy: -217.737 where: short stacking energy: -99.243 Base-Backbone interact. energy: -0.306 local terms energy: -109.398437 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -451.572013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.572013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.649587 (E_RNA) where: Base-Base interactions energy: -306.439 where: short stacking energy: -126.976 Base-Backbone interact. energy: -0.130 local terms energy: -145.081502 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -434.251266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.251266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.275355 (E_RNA) where: Base-Base interactions energy: -291.464 where: short stacking energy: -126.422 Base-Backbone interact. energy: -0.369 local terms energy: -142.442773 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -412.861103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.861103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.002132 (E_RNA) where: Base-Base interactions energy: -275.624 where: short stacking energy: -118.967 Base-Backbone interact. energy: 0.868 local terms energy: -138.246520 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -36.145 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: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -416.663864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.663864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.921270 (E_RNA) where: Base-Base interactions energy: -286.384 where: short stacking energy: -123.251 Base-Backbone interact. energy: -0.838 local terms energy: -129.698854 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -376.575548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.575548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.932942 (E_RNA) where: Base-Base interactions energy: -247.915 where: short stacking energy: -110.216 Base-Backbone interact. energy: -0.704 local terms energy: -128.313298 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -35.527 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: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -383.194012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.194012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.410409 (E_RNA) where: Base-Base interactions energy: -263.916 where: short stacking energy: -115.236 Base-Backbone interact. energy: 0.536 local terms energy: -120.030111 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -31.781 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: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -378.924838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.924838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.182707 (E_RNA) where: Base-Base interactions energy: -259.651 where: short stacking energy: -110.102 Base-Backbone interact. energy: -0.037 local terms energy: -119.494329 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -361.608734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.608734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.858736 (E_RNA) where: Base-Base interactions energy: -251.559 where: short stacking energy: -108.629 Base-Backbone interact. energy: -1.475 local terms energy: -108.824546 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -24.296 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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -346.611942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.611942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.915805 (E_RNA) where: Base-Base interactions energy: -234.821 where: short stacking energy: -100.920 Base-Backbone interact. energy: -0.197 local terms energy: -111.898463 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -22.287 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: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -338.859132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.859132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.059691 (E_RNA) where: Base-Base interactions energy: -230.270 where: short stacking energy: -96.558 Base-Backbone interact. energy: -0.612 local terms energy: -108.177282 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -28.057 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: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -465.980500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.980500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.005115 (E_RNA) where: Base-Base interactions energy: -315.366 where: short stacking energy: -140.873 Base-Backbone interact. energy: 0.181 local terms energy: -150.820245 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -43.490 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -429.391751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.391751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.468438 (E_RNA) where: Base-Base interactions energy: -292.033 where: short stacking energy: -131.212 Base-Backbone interact. energy: -0.762 local terms energy: -136.673404 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -39.077 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: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -424.023507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.023507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.067605 (E_RNA) where: Base-Base interactions energy: -291.342 where: short stacking energy: -127.000 Base-Backbone interact. energy: -0.425 local terms energy: -132.300552 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -35.884 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: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -414.728197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.728197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.046845 (E_RNA) where: Base-Base interactions energy: -279.196 where: short stacking energy: -116.029 Base-Backbone interact. energy: -0.070 local terms energy: -135.780512 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -35.399 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: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -405.928375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.928375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.049005 (E_RNA) where: Base-Base interactions energy: -266.478 where: short stacking energy: -109.077 Base-Backbone interact. energy: -0.345 local terms energy: -139.225162 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -386.730306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.730306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.158188 (E_RNA) where: Base-Base interactions energy: -253.929 where: short stacking energy: -115.816 Base-Backbone interact. energy: -0.689 local terms energy: -132.539652 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -353.054288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.054288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.248478 (E_RNA) where: Base-Base interactions energy: -235.426 where: short stacking energy: -105.949 Base-Backbone interact. energy: 3.173 local terms energy: -120.996167 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -23.411 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: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -375.396439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.396439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.612498 (E_RNA) where: Base-Base interactions energy: -255.578 where: short stacking energy: -107.213 Base-Backbone interact. energy: -0.222 local terms energy: -119.811788 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -29.297 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: 263 Temperature: 1.300000 Total energy: -348.483140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.483140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.728811 (E_RNA) where: Base-Base interactions energy: -240.662 where: short stacking energy: -112.307 Base-Backbone interact. energy: -0.204 local terms energy: -107.863263 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -29.231 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -332.134360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.134360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.567677 (E_RNA) where: Base-Base interactions energy: -232.923 where: short stacking energy: -85.013 Base-Backbone interact. energy: -0.891 local terms energy: -98.753916 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -24.539 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: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -469.645434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.645434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.828670 (E_RNA) where: Base-Base interactions energy: -319.128 where: short stacking energy: -145.197 Base-Backbone interact. energy: -0.110 local terms energy: -150.590243 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -432.019068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.019068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.466455 (E_RNA) where: Base-Base interactions energy: -289.337 where: short stacking energy: -128.594 Base-Backbone interact. energy: -0.354 local terms energy: -142.775522 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -427.829462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.829462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.105451 (E_RNA) where: Base-Base interactions energy: -290.044 where: short stacking energy: -126.872 Base-Backbone interact. energy: -0.107 local terms energy: -137.954450 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -34.915 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: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -409.347474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.347474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.737840 (E_RNA) where: Base-Base interactions energy: -270.006 where: short stacking energy: -121.911 Base-Backbone interact. energy: -0.518 local terms energy: -139.213696 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -389.517234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.517234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.959405 (E_RNA) where: Base-Base interactions energy: -271.512 where: short stacking energy: -124.189 Base-Backbone interact. energy: -0.206 local terms energy: -118.240793 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -32.753 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: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -415.723896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.723896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.786073 (E_RNA) where: Base-Base interactions energy: -282.070 where: short stacking energy: -124.148 Base-Backbone interact. energy: -1.329 local terms energy: -132.387652 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -35.121 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: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -352.464126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.464126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.928882 (E_RNA) where: Base-Base interactions energy: -232.117 where: short stacking energy: -95.515 Base-Backbone interact. energy: -2.445 local terms energy: -118.366704 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -355.288182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.288182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.234280 (E_RNA) where: Base-Base interactions energy: -240.799 where: short stacking energy: -105.789 Base-Backbone interact. energy: -0.058 local terms energy: -116.377835 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -24.055 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: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -335.211167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.211167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.827291 (E_RNA) where: Base-Base interactions energy: -219.629 where: short stacking energy: -102.986 Base-Backbone interact. energy: -0.610 local terms energy: -115.588289 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -25.675 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: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -330.546778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.546778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.406069 (E_RNA) where: Base-Base interactions energy: -216.490 where: short stacking energy: -107.559 Base-Backbone interact. energy: -0.137 local terms energy: -114.779361 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -473.819456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.819456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.870231 (E_RNA) where: Base-Base interactions energy: -317.098 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.068 local terms energy: -156.704933 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -42.047 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: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -437.885820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.885820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.400451 (E_RNA) where: Base-Base interactions energy: -292.021 where: short stacking energy: -123.943 Base-Backbone interact. energy: -0.114 local terms energy: -146.264524 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -403.728583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.728583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.008209 (E_RNA) where: Base-Base interactions energy: -278.725 where: short stacking energy: -117.954 Base-Backbone interact. energy: -0.749 local terms energy: -124.533966 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -32.610 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -409.531975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.531975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.795078 (E_RNA) where: Base-Base interactions energy: -267.789 where: short stacking energy: -120.966 Base-Backbone interact. energy: -0.599 local terms energy: -141.407440 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -33.610 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: 265 Temperature: 1.100000 Total energy: -406.443802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.443802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.777670 (E_RNA) where: Base-Base interactions energy: -268.525 where: short stacking energy: -127.163 Base-Backbone interact. energy: 0.130 local terms energy: -138.382591 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -374.250134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.250134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.356611 (E_RNA) where: Base-Base interactions energy: -256.955 where: short stacking energy: -112.918 Base-Backbone interact. energy: -0.665 local terms energy: -116.736295 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -26.076 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: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -365.988305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.988305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.155416 (E_RNA) where: Base-Base interactions energy: -257.190 where: short stacking energy: -116.736 Base-Backbone interact. energy: -0.505 local terms energy: -108.460015 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -26.583 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: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -363.912227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.912227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.445532 (E_RNA) where: Base-Base interactions energy: -246.501 where: short stacking energy: -103.881 Base-Backbone interact. energy: -0.621 local terms energy: -117.323456 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -35.295 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: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -333.030734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.030734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.628813 (E_RNA) where: Base-Base interactions energy: -222.878 where: short stacking energy: -90.075 Base-Backbone interact. energy: 1.302 local terms energy: -112.052838 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -350.327521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.327521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.613433 (E_RNA) where: Base-Base interactions energy: -237.830 where: short stacking energy: -105.380 Base-Backbone interact. energy: -0.359 local terms energy: -112.424735 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -31.095 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: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -473.286589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.286589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.366181 (E_RNA) where: Base-Base interactions energy: -316.682 where: short stacking energy: -144.068 Base-Backbone interact. energy: -0.083 local terms energy: -156.600339 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -40.725 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: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -418.852959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.852959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.086339 (E_RNA) where: Base-Base interactions energy: -282.983 where: short stacking energy: -126.223 Base-Backbone interact. energy: 0.047 local terms energy: -136.150795 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -35.663 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -382.056220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.056220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.303191 (E_RNA) where: Base-Base interactions energy: -251.645 where: short stacking energy: -113.622 Base-Backbone interact. energy: -0.471 local terms energy: -130.187241 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -25.003 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: 266 Temperature: 1.050000 Total energy: -425.066955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.066955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.344028 (E_RNA) where: Base-Base interactions energy: -288.403 where: short stacking energy: -132.974 Base-Backbone interact. energy: 2.832 local terms energy: -139.773520 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -385.924217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.924217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.106464 (E_RNA) where: Base-Base interactions energy: -255.063 where: short stacking energy: -115.709 Base-Backbone interact. energy: -0.343 local terms energy: -130.700401 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -29.722 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: 266 Temperature: 1.150000 Total energy: -406.318655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.318655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.545334 (E_RNA) where: Base-Base interactions energy: -272.804 where: short stacking energy: -124.163 Base-Backbone interact. energy: -0.203 local terms energy: -133.538566 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -30.334 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: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -384.937402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.937402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.487346 (E_RNA) where: Base-Base interactions energy: -261.339 where: short stacking energy: -114.756 Base-Backbone interact. energy: -0.628 local terms energy: -123.520644 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -30.092 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: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -371.785436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.785436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.981368 (E_RNA) where: Base-Base interactions energy: -252.355 where: short stacking energy: -102.137 Base-Backbone interact. energy: -0.363 local terms energy: -119.262822 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -346.489821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.489821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.595537 (E_RNA) where: Base-Base interactions energy: -226.690 where: short stacking energy: -91.809 Base-Backbone interact. energy: -0.523 local terms energy: -119.382346 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -18.793 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: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -329.831916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.831916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.151590 (E_RNA) where: Base-Base interactions energy: -239.509 where: short stacking energy: -103.290 Base-Backbone interact. energy: 1.013 local terms energy: -91.655865 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -24.543 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: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -470.428588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.428588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.485460 (E_RNA) where: Base-Base interactions energy: -314.155 where: short stacking energy: -143.177 Base-Backbone interact. energy: -0.154 local terms energy: -156.176194 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -427.340978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.340978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.358896 (E_RNA) where: Base-Base interactions energy: -287.476 where: short stacking energy: -122.323 Base-Backbone interact. energy: -0.993 local terms energy: -138.889907 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -395.368650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.368650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.498047 (E_RNA) where: Base-Base interactions energy: -269.087 where: short stacking energy: -126.863 Base-Backbone interact. energy: -0.705 local terms energy: -125.705655 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -442.900634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.900634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.001597 (E_RNA) where: Base-Base interactions energy: -290.149 where: short stacking energy: -119.985 Base-Backbone interact. energy: -0.115 local terms energy: -152.737677 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -41.335 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: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -389.435707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.435707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.760986 (E_RNA) where: Base-Base interactions energy: -257.082 where: short stacking energy: -107.667 Base-Backbone interact. energy: -1.316 local terms energy: -131.362860 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -369.526348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.526348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.690116 (E_RNA) where: Base-Base interactions energy: -249.685 where: short stacking energy: -107.704 Base-Backbone interact. energy: -0.505 local terms energy: -119.499520 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -374.614519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.614519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.089340 (E_RNA) where: Base-Base interactions energy: -260.353 where: short stacking energy: -102.126 Base-Backbone interact. energy: -0.650 local terms energy: -114.085927 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -21.843 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: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -362.344015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.344015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.131602 (E_RNA) where: Base-Base interactions energy: -237.664 where: short stacking energy: -104.393 Base-Backbone interact. energy: -0.711 local terms energy: -124.756254 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -31.464 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: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -345.437373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.437373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.902255 (E_RNA) where: Base-Base interactions energy: -235.016 where: short stacking energy: -96.649 Base-Backbone interact. energy: 0.545 local terms energy: -111.430971 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -26.989 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: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -327.240659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.240659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.594821 (E_RNA) where: Base-Base interactions energy: -217.229 where: short stacking energy: -86.913 Base-Backbone interact. energy: -1.078 local terms energy: -109.287687 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -465.698059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.698059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.878857 (E_RNA) where: Base-Base interactions energy: -315.649 where: short stacking energy: -138.004 Base-Backbone interact. energy: -0.400 local terms energy: -149.830082 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -437.911509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.911509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.032133 (E_RNA) where: Base-Base interactions energy: -295.545 where: short stacking energy: -135.886 Base-Backbone interact. energy: -0.752 local terms energy: -141.735681 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -418.995730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.995730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.384073 (E_RNA) where: Base-Base interactions energy: -279.324 where: short stacking energy: -128.599 Base-Backbone interact. energy: -0.856 local terms energy: -139.203949 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -39.194 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: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -401.103186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.103186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.229834 (E_RNA) where: Base-Base interactions energy: -266.108 where: short stacking energy: -116.276 Base-Backbone interact. energy: -0.116 local terms energy: -135.006429 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -30.826 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -412.080644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.080644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.384695 (E_RNA) where: Base-Base interactions energy: -283.806 where: short stacking energy: -131.708 Base-Backbone interact. energy: 1.695 local terms energy: -130.273081 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -383.216058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.216058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.384609 (E_RNA) where: Base-Base interactions energy: -258.907 where: short stacking energy: -108.839 Base-Backbone interact. energy: -0.110 local terms energy: -124.368078 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -33.529 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: 268 Temperature: 1.200000 Total energy: -363.696634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.696634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.769151 (E_RNA) where: Base-Base interactions energy: -229.419 where: short stacking energy: -99.873 Base-Backbone interact. energy: 0.376 local terms energy: -134.726108 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -370.390666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.390666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.478740 (E_RNA) where: Base-Base interactions energy: -244.915 where: short stacking energy: -106.954 Base-Backbone interact. energy: -0.080 local terms energy: -125.483276 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -355.898698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.898698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.022305 (E_RNA) where: Base-Base interactions energy: -231.346 where: short stacking energy: -101.440 Base-Backbone interact. energy: -0.235 local terms energy: -124.441482 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -25.443 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: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -330.786937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.786937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.053483 (E_RNA) where: Base-Base interactions energy: -217.456 where: short stacking energy: -92.725 Base-Backbone interact. energy: -0.158 local terms energy: -113.439092 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -22.752 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: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -458.798581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.798581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.902930 (E_RNA) where: Base-Base interactions energy: -313.412 where: short stacking energy: -149.540 Base-Backbone interact. energy: -1.168 local terms energy: -144.323300 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -445.548720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.548720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.739753 (E_RNA) where: Base-Base interactions energy: -294.247 where: short stacking energy: -134.709 Base-Backbone interact. energy: -0.663 local terms energy: -150.829551 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -450.138741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.138741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.271047 (E_RNA) where: Base-Base interactions energy: -306.210 where: short stacking energy: -134.942 Base-Backbone interact. energy: -1.369 local terms energy: -142.692469 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -408.630898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.630898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.169277 (E_RNA) where: Base-Base interactions energy: -281.242 where: short stacking energy: -123.988 Base-Backbone interact. energy: -0.028 local terms energy: -127.898649 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -401.397410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.397410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.655475 (E_RNA) where: Base-Base interactions energy: -270.861 where: short stacking energy: -121.827 Base-Backbone interact. energy: -1.995 local terms energy: -128.799833 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -394.703203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.703203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.703203 (E_RNA) where: Base-Base interactions energy: -279.875 where: short stacking energy: -120.219 Base-Backbone interact. energy: 1.963 local terms energy: -116.791289 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -32.194 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: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -372.876059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.876059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.912110 (E_RNA) where: Base-Base interactions energy: -250.632 where: short stacking energy: -113.057 Base-Backbone interact. energy: -0.574 local terms energy: -121.706298 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -29.223 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: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -369.278111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.278111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.364847 (E_RNA) where: Base-Base interactions energy: -253.536 where: short stacking energy: -111.641 Base-Backbone interact. energy: 3.034 local terms energy: -118.862381 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -32.033 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: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -364.874200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.874200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.235557 (E_RNA) where: Base-Base interactions energy: -248.651 where: short stacking energy: -108.058 Base-Backbone interact. energy: 1.343 local terms energy: -117.928304 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -326.911948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.911948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.520210 (E_RNA) where: Base-Base interactions energy: -220.967 where: short stacking energy: -92.888 Base-Backbone interact. energy: -0.226 local terms energy: -106.327699 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -24.808 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: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -465.562461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.562461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.562461 (E_RNA) where: Base-Base interactions energy: -317.240 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.056 local terms energy: -148.266709 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -446.221427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.221427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.286254 (E_RNA) where: Base-Base interactions energy: -309.996 where: short stacking energy: -138.971 Base-Backbone interact. energy: -0.075 local terms energy: -136.214789 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -40.000 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: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -449.042322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.042322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.109091 (E_RNA) where: Base-Base interactions energy: -308.325 where: short stacking energy: -135.330 Base-Backbone interact. energy: -1.302 local terms energy: -139.482155 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -409.703594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.703594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.813111 (E_RNA) where: Base-Base interactions energy: -271.880 where: short stacking energy: -119.642 Base-Backbone interact. energy: -0.113 local terms energy: -137.819846 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -36.687 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: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -411.715573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.715573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.782129 (E_RNA) where: Base-Base interactions energy: -272.336 where: short stacking energy: -114.765 Base-Backbone interact. energy: -1.348 local terms energy: -138.097995 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -33.612 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: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -379.936857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.936857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.168371 (E_RNA) where: Base-Base interactions energy: -253.555 where: short stacking energy: -112.857 Base-Backbone interact. energy: -0.127 local terms energy: -126.486515 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -29.105 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -351.988105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.988105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.517234 (E_RNA) where: Base-Base interactions energy: -225.304 where: short stacking energy: -101.902 Base-Backbone interact. energy: 1.625 local terms energy: -128.838921 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -22.364 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: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -345.091075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.091075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.152474 (E_RNA) where: Base-Base interactions energy: -234.650 where: short stacking energy: -103.922 Base-Backbone interact. energy: -0.797 local terms energy: -109.705525 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -21.160 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: 270 Temperature: 1.300000 Total energy: -337.120380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.120380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.286953 (E_RNA) where: Base-Base interactions energy: -215.386 where: short stacking energy: -95.839 Base-Backbone interact. energy: -0.050 local terms energy: -121.850454 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -28.980 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: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -343.007413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.007413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.815248 (E_RNA) where: Base-Base interactions energy: -227.485 where: short stacking energy: -96.594 Base-Backbone interact. energy: 1.794 local terms energy: -118.123978 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -450.277152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.277152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.423148 (E_RNA) where: Base-Base interactions energy: -304.842 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.008 local terms energy: -145.573433 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -43.333 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: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -440.649131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.649131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.884163 (E_RNA) where: Base-Base interactions energy: -288.813 where: short stacking energy: -135.292 Base-Backbone interact. energy: -0.064 local terms energy: -152.007579 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -42.912 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: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -431.624063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.624063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.654526 (E_RNA) where: Base-Base interactions energy: -293.660 where: short stacking energy: -127.856 Base-Backbone interact. energy: -0.379 local terms energy: -137.614961 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -32.907 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: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -419.849141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.849141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.868015 (E_RNA) where: Base-Base interactions energy: -290.668 where: short stacking energy: -122.707 Base-Backbone interact. energy: -0.458 local terms energy: -128.742930 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -399.923743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.923743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.974104 (E_RNA) where: Base-Base interactions energy: -277.081 where: short stacking energy: -121.181 Base-Backbone interact. energy: -0.734 local terms energy: -122.159464 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -373.273997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.273997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.705648 (E_RNA) where: Base-Base interactions energy: -249.135 where: short stacking energy: -93.682 Base-Backbone interact. energy: -0.047 local terms energy: -124.523809 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -24.574 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: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -381.331711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.331711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.397877 (E_RNA) where: Base-Base interactions energy: -262.157 where: short stacking energy: -109.563 Base-Backbone interact. energy: -1.787 local terms energy: -117.453610 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -32.668 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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -337.721275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.721275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.271843 (E_RNA) where: Base-Base interactions energy: -228.947 where: short stacking energy: -89.933 Base-Backbone interact. energy: -1.279 local terms energy: -108.046316 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -368.650416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.650416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.775080 (E_RNA) where: Base-Base interactions energy: -251.872 where: short stacking energy: -107.093 Base-Backbone interact. energy: -0.002 local terms energy: -116.901072 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -27.112 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: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -328.401045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.401045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.735701 (E_RNA) where: Base-Base interactions energy: -215.647 where: short stacking energy: -94.994 Base-Backbone interact. energy: -0.305 local terms energy: -112.783065 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -453.107216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.107216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.561007 (E_RNA) where: Base-Base interactions energy: -297.545 where: short stacking energy: -141.697 Base-Backbone interact. energy: -1.837 local terms energy: -154.178510 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -39.320 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: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -458.442878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.442878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.611398 (E_RNA) where: Base-Base interactions energy: -305.587 where: short stacking energy: -131.411 Base-Backbone interact. energy: -0.043 local terms energy: -152.981183 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -39.594 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -432.145320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.145320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.194757 (E_RNA) where: Base-Base interactions energy: -285.766 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.431 local terms energy: -145.997631 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -410.471302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.471302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.549938 (E_RNA) where: Base-Base interactions energy: -276.650 where: short stacking energy: -127.041 Base-Backbone interact. energy: -0.415 local terms energy: -133.484910 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -370.977635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.977635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.542044 (E_RNA) where: Base-Base interactions energy: -251.658 where: short stacking energy: -112.119 Base-Backbone interact. energy: -0.596 local terms energy: -119.287965 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -370.118048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.118048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.446311 (E_RNA) where: Base-Base interactions energy: -243.475 where: short stacking energy: -98.520 Base-Backbone interact. energy: 0.055 local terms energy: -127.026074 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -24.704 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: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -359.112042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.112042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.278343 (E_RNA) where: Base-Base interactions energy: -239.298 where: short stacking energy: -99.447 Base-Backbone interact. energy: -0.459 local terms energy: -119.521452 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -22.576 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: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -351.621132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.621132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.621132 (E_RNA) where: Base-Base interactions energy: -229.795 where: short stacking energy: -97.640 Base-Backbone interact. energy: -0.800 local terms energy: -121.026358 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -26.115 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: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -352.700066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.700066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.474758 (E_RNA) where: Base-Base interactions energy: -248.936 where: short stacking energy: -104.333 Base-Backbone interact. energy: 4.657 local terms energy: -109.196001 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -332.789763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.789763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.929757 (E_RNA) where: Base-Base interactions energy: -230.717 where: short stacking energy: -102.125 Base-Backbone interact. energy: -0.116 local terms energy: -102.096287 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -29.420 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: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -449.950192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.950192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.433387 (E_RNA) where: Base-Base interactions energy: -306.035 where: short stacking energy: -139.321 Base-Backbone interact. energy: -1.060 local terms energy: -143.338628 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -43.593 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: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -439.646964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.646964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.201553 (E_RNA) where: Base-Base interactions energy: -296.594 where: short stacking energy: -125.553 Base-Backbone interact. energy: -0.032 local terms energy: -143.575836 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -40.704 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: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -434.514191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.514191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.740046 (E_RNA) where: Base-Base interactions energy: -291.667 where: short stacking energy: -129.184 Base-Backbone interact. energy: -0.017 local terms energy: -143.055555 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -403.074419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.074419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.190293 (E_RNA) where: Base-Base interactions energy: -264.826 where: short stacking energy: -116.890 Base-Backbone interact. energy: -0.036 local terms energy: -138.328460 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -366.406955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.406955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.520744 (E_RNA) where: Base-Base interactions energy: -238.539 where: short stacking energy: -110.596 Base-Backbone interact. energy: -0.289 local terms energy: -127.693174 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -391.695838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.695838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.876886 (E_RNA) where: Base-Base interactions energy: -250.707 where: short stacking energy: -118.816 Base-Backbone interact. energy: -0.126 local terms energy: -141.044597 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -365.099778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.099778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.167224 (E_RNA) where: Base-Base interactions energy: -242.220 where: short stacking energy: -103.861 Base-Backbone interact. energy: -1.409 local terms energy: -121.538391 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -30.491 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: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -350.674454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.674454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.748417 (E_RNA) where: Base-Base interactions energy: -252.897 where: short stacking energy: -100.473 Base-Backbone interact. energy: -0.737 local terms energy: -97.114551 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -21.230 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: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -323.108080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.108080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.674735 (E_RNA) where: Base-Base interactions energy: -222.427 where: short stacking energy: -93.064 Base-Backbone interact. energy: -0.453 local terms energy: -100.794594 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -332.831418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.831418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.244391 (E_RNA) where: Base-Base interactions energy: -233.548 where: short stacking energy: -104.969 Base-Backbone interact. energy: -0.257 local terms energy: -99.439815 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -21.600 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: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -459.225143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.225143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.848219 (E_RNA) where: Base-Base interactions energy: -311.092 where: short stacking energy: -135.002 Base-Backbone interact. energy: -0.161 local terms energy: -148.594835 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -448.018799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.018799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.469813 (E_RNA) where: Base-Base interactions energy: -305.131 where: short stacking energy: -135.793 Base-Backbone interact. energy: -0.656 local terms energy: -142.682150 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -40.132 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: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -417.571901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.571901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.780003 (E_RNA) where: Base-Base interactions energy: -281.920 where: short stacking energy: -123.177 Base-Backbone interact. energy: -0.987 local terms energy: -134.873078 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -37.468 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: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -415.874055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.874055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.930687 (E_RNA) where: Base-Base interactions energy: -281.306 where: short stacking energy: -127.697 Base-Backbone interact. energy: 0.158 local terms energy: -134.782349 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -392.513296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.513296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.625551 (E_RNA) where: Base-Base interactions energy: -273.357 where: short stacking energy: -131.385 Base-Backbone interact. energy: -0.325 local terms energy: -118.943186 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -385.230866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.230866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.572185 (E_RNA) where: Base-Base interactions energy: -260.440 where: short stacking energy: -122.890 Base-Backbone interact. energy: -0.043 local terms energy: -125.088889 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -34.462 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: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -362.286458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.286458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.578453 (E_RNA) where: Base-Base interactions energy: -241.109 where: short stacking energy: -100.703 Base-Backbone interact. energy: -0.196 local terms energy: -121.273597 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -376.125673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.125673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.481289 (E_RNA) where: Base-Base interactions energy: -264.737 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.401 local terms energy: -111.343932 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -351.451557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.451557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.761163 (E_RNA) where: Base-Base interactions energy: -240.218 where: short stacking energy: -113.812 Base-Backbone interact. energy: -0.273 local terms energy: -111.270342 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -304.248521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.248521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.045963 (E_RNA) where: Base-Base interactions energy: -199.692 where: short stacking energy: -79.421 Base-Backbone interact. energy: -0.797 local terms energy: -104.556801 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -14.978 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -468.058769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.058769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.354112 (E_RNA) where: Base-Base interactions energy: -314.171 where: short stacking energy: -135.741 Base-Backbone interact. energy: -0.041 local terms energy: -154.141794 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -428.886421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.886421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.012317 (E_RNA) where: Base-Base interactions energy: -290.241 where: short stacking energy: -114.841 Base-Backbone interact. energy: -0.505 local terms energy: -138.266354 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -38.389 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: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -433.905517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.905517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.062871 (E_RNA) where: Base-Base interactions energy: -294.440 where: short stacking energy: -128.486 Base-Backbone interact. energy: 0.012 local terms energy: -139.634517 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -39.959 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: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -436.608335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.608335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.760787 (E_RNA) where: Base-Base interactions energy: -297.121 where: short stacking energy: -128.700 Base-Backbone interact. energy: -0.165 local terms energy: -139.474545 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -42.137 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: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -380.634177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.634177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.778879 (E_RNA) where: Base-Base interactions energy: -242.432 where: short stacking energy: -105.855 Base-Backbone interact. energy: -0.262 local terms energy: -138.084844 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -372.002635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.002635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.090581 (E_RNA) where: Base-Base interactions energy: -248.185 where: short stacking energy: -105.497 Base-Backbone interact. energy: -0.714 local terms energy: -123.191509 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -23.469 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: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -372.637924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.637924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.537254 (E_RNA) where: Base-Base interactions energy: -245.208 where: short stacking energy: -116.228 Base-Backbone interact. energy: -0.197 local terms energy: -128.132219 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -360.672769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.672769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.017958 (E_RNA) where: Base-Base interactions energy: -240.770 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.461 local terms energy: -119.787349 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -31.771 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: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -344.131499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.131499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.405595 (E_RNA) where: Base-Base interactions energy: -234.594 where: short stacking energy: -101.035 Base-Backbone interact. energy: -0.132 local terms energy: -109.679941 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -354.435694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.435694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.582755 (E_RNA) where: Base-Base interactions energy: -242.798 where: short stacking energy: -105.510 Base-Backbone interact. energy: -2.164 local terms energy: -109.621000 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -25.865 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: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -453.723585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.723585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.887126 (E_RNA) where: Base-Base interactions energy: -304.803 where: short stacking energy: -139.204 Base-Backbone interact. energy: -0.167 local terms energy: -148.917400 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -40.346 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: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -423.273390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.273390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.554135 (E_RNA) where: Base-Base interactions energy: -280.060 where: short stacking energy: -120.032 Base-Backbone interact. energy: 0.496 local terms energy: -143.990607 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -424.781930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.781930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.921953 (E_RNA) where: Base-Base interactions energy: -288.957 where: short stacking energy: -121.289 Base-Backbone interact. energy: -2.792 local terms energy: -133.172918 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -30.929 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: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -412.468020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.468020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.679644 (E_RNA) where: Base-Base interactions energy: -276.832 where: short stacking energy: -121.706 Base-Backbone interact. energy: -0.056 local terms energy: -135.790762 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -37.268 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: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -374.079770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.079770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.391278 (E_RNA) where: Base-Base interactions energy: -256.188 where: short stacking energy: -107.782 Base-Backbone interact. energy: -0.784 local terms energy: -117.419592 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -367.282030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.282030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.361932 (E_RNA) where: Base-Base interactions energy: -261.184 where: short stacking energy: -105.371 Base-Backbone interact. energy: -0.640 local terms energy: -105.538520 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -383.198818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.198818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.221822 (E_RNA) where: Base-Base interactions energy: -254.916 where: short stacking energy: -110.966 Base-Backbone interact. energy: -0.952 local terms energy: -127.353620 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -32.078 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: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -349.251621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.251621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.503896 (E_RNA) where: Base-Base interactions energy: -238.856 where: short stacking energy: -103.847 Base-Backbone interact. energy: 1.440 local terms energy: -112.087575 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -29.091 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: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -338.151471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.151471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.667815 (E_RNA) where: Base-Base interactions energy: -222.805 where: short stacking energy: -93.922 Base-Backbone interact. energy: 0.142 local terms energy: -116.004970 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -318.406293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.406293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.028322 (E_RNA) where: Base-Base interactions energy: -212.439 where: short stacking energy: -88.357 Base-Backbone interact. energy: -0.237 local terms energy: -106.352961 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -459.501247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.501247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.561838 (E_RNA) where: Base-Base interactions energy: -310.549 where: short stacking energy: -138.454 Base-Backbone interact. energy: -0.330 local terms energy: -148.682914 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -429.119431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.119431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.461219 (E_RNA) where: Base-Base interactions energy: -286.530 where: short stacking energy: -123.339 Base-Backbone interact. energy: -0.894 local terms energy: -142.037403 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -419.146536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.146536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.304964 (E_RNA) where: Base-Base interactions energy: -277.501 where: short stacking energy: -106.455 Base-Backbone interact. energy: -0.368 local terms energy: -141.435882 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -33.690 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: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -405.883858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.883858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.073610 (E_RNA) where: Base-Base interactions energy: -277.965 where: short stacking energy: -128.718 Base-Backbone interact. energy: -0.127 local terms energy: -127.980909 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -34.455 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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -398.970023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.970023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.103686 (E_RNA) where: Base-Base interactions energy: -265.826 where: short stacking energy: -122.828 Base-Backbone interact. energy: 0.853 local terms energy: -134.130574 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -359.632163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.632163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.706346 (E_RNA) where: Base-Base interactions energy: -233.958 where: short stacking energy: -97.566 Base-Backbone interact. energy: -0.326 local terms energy: -125.422573 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -26.903 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: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -371.296186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.296186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.455341 (E_RNA) where: Base-Base interactions energy: -242.304 where: short stacking energy: -105.888 Base-Backbone interact. energy: -0.471 local terms energy: -128.680169 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -358.827083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.827083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.258200 (E_RNA) where: Base-Base interactions energy: -246.981 where: short stacking energy: -112.977 Base-Backbone interact. energy: -0.926 local terms energy: -111.350930 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -339.511906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.511906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.455055 (E_RNA) where: Base-Base interactions energy: -229.439 where: short stacking energy: -107.505 Base-Backbone interact. energy: -0.138 local terms energy: -110.878011 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -332.020351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.020351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.719768 (E_RNA) where: Base-Base interactions energy: -224.898 where: short stacking energy: -100.086 Base-Backbone interact. energy: -1.344 local terms energy: -106.477231 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -27.981 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: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -441.137916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.137916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.213131 (E_RNA) where: Base-Base interactions energy: -294.814 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.060 local terms energy: -146.339542 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -36.396 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: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -451.210548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.210548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.348998 (E_RNA) where: Base-Base interactions energy: -305.634 where: short stacking energy: -132.342 Base-Backbone interact. energy: -0.281 local terms energy: -145.433416 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -416.152914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.152914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.315033 (E_RNA) where: Base-Base interactions energy: -278.593 where: short stacking energy: -127.271 Base-Backbone interact. energy: -0.436 local terms energy: -137.286608 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -414.268564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.268564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.358179 (E_RNA) where: Base-Base interactions energy: -274.741 where: short stacking energy: -122.241 Base-Backbone interact. energy: -0.902 local terms energy: -138.715024 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -385.754545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.754545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.298308 (E_RNA) where: Base-Base interactions energy: -256.620 where: short stacking energy: -115.090 Base-Backbone interact. energy: -1.118 local terms energy: -128.560681 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -33.649 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: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -399.650459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.650459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.866806 (E_RNA) where: Base-Base interactions energy: -268.724 where: short stacking energy: -119.774 Base-Backbone interact. energy: 1.944 local terms energy: -133.086309 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -34.995 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: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -367.840064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.840064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.095598 (E_RNA) where: Base-Base interactions energy: -250.412 where: short stacking energy: -116.196 Base-Backbone interact. energy: -0.185 local terms energy: -117.498390 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -373.751163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.751163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.848909 (E_RNA) where: Base-Base interactions energy: -255.069 where: short stacking energy: -111.865 Base-Backbone interact. energy: 1.491 local terms energy: -120.269999 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -31.390 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -324.919529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.919529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.180265 (E_RNA) where: Base-Base interactions energy: -220.987 where: short stacking energy: -86.773 Base-Backbone interact. energy: 0.842 local terms energy: -105.034851 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -317.570379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.570379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.739981 (E_RNA) where: Base-Base interactions energy: -217.028 where: short stacking energy: -88.862 Base-Backbone interact. energy: -0.304 local terms energy: -100.408382 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -17.818 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: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -450.408280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.408280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.514026 (E_RNA) where: Base-Base interactions energy: -301.098 where: short stacking energy: -132.893 Base-Backbone interact. energy: -0.192 local terms energy: -149.224539 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -38.371 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: 279 Temperature: 0.950000 Total energy: -409.104473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.104473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.452004 (E_RNA) where: Base-Base interactions energy: -274.209 where: short stacking energy: -113.261 Base-Backbone interact. energy: -0.899 local terms energy: -134.344788 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -440.470970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.470970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.791924 (E_RNA) where: Base-Base interactions energy: -304.380 where: short stacking energy: -135.136 Base-Backbone interact. energy: -0.415 local terms energy: -135.996652 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -42.336 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: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -409.689781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.689781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.922995 (E_RNA) where: Base-Base interactions energy: -270.261 where: short stacking energy: -120.339 Base-Backbone interact. energy: -0.212 local terms energy: -139.449944 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -396.627297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.627297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.824721 (E_RNA) where: Base-Base interactions energy: -264.591 where: short stacking energy: -123.919 Base-Backbone interact. energy: 1.346 local terms energy: -133.579711 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -27.223 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: 279 Temperature: 1.150000 Total energy: -367.004862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.004862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.551761 (E_RNA) where: Base-Base interactions energy: -257.353 where: short stacking energy: -116.079 Base-Backbone interact. energy: -0.249 local terms energy: -109.949164 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -358.849845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.849845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.099715 (E_RNA) where: Base-Base interactions energy: -236.492 where: short stacking energy: -101.227 Base-Backbone interact. energy: -1.294 local terms energy: -121.313344 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -24.014 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: 279 Temperature: 1.250000 Total energy: -347.957040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.957040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.275978 (E_RNA) where: Base-Base interactions energy: -242.349 where: short stacking energy: -93.501 Base-Backbone interact. energy: -1.327 local terms energy: -104.599716 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -348.477470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.477470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.531175 (E_RNA) where: Base-Base interactions energy: -247.813 where: short stacking energy: -105.700 Base-Backbone interact. energy: 3.390 local terms energy: -104.108274 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -29.232 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: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -335.160292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.160292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.366897 (E_RNA) where: Base-Base interactions energy: -218.527 where: short stacking energy: -89.357 Base-Backbone interact. energy: -1.137 local terms energy: -115.703369 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -27.284 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: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -453.065732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.065732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.487968 (E_RNA) where: Base-Base interactions energy: -302.898 where: short stacking energy: -133.292 Base-Backbone interact. energy: -0.006 local terms energy: -150.584149 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -40.920 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: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -412.276998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.276998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.573939 (E_RNA) where: Base-Base interactions energy: -277.717 where: short stacking energy: -117.392 Base-Backbone interact. energy: -0.567 local terms energy: -134.289966 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -431.161084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.161084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.516664 (E_RNA) where: Base-Base interactions energy: -281.163 where: short stacking energy: -129.156 Base-Backbone interact. energy: -0.132 local terms energy: -150.221033 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -406.298867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.298867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.692878 (E_RNA) where: Base-Base interactions energy: -266.142 where: short stacking energy: -113.976 Base-Backbone interact. energy: -0.745 local terms energy: -139.806251 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -34.855 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: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -390.423353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.423353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.738963 (E_RNA) where: Base-Base interactions energy: -264.091 where: short stacking energy: -122.794 Base-Backbone interact. energy: -0.999 local terms energy: -125.648286 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -33.894 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: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -375.356220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.356220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.574518 (E_RNA) where: Base-Base interactions energy: -246.603 where: short stacking energy: -110.145 Base-Backbone interact. energy: -0.091 local terms energy: -128.880187 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -31.145 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: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -387.984870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.984870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.092240 (E_RNA) where: Base-Base interactions energy: -271.663 where: short stacking energy: -119.687 Base-Backbone interact. energy: -0.060 local terms energy: -116.369273 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -27.819 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: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -340.194249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.194249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.368052 (E_RNA) where: Base-Base interactions energy: -226.977 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.243 local terms energy: -113.147917 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -348.909089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.909089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.057353 (E_RNA) where: Base-Base interactions energy: -229.105 where: short stacking energy: -83.698 Base-Backbone interact. energy: -0.482 local terms energy: -119.470378 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -19.622 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: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -328.093237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.093237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.165134 (E_RNA) where: Base-Base interactions energy: -226.438 where: short stacking energy: -89.550 Base-Backbone interact. energy: -1.367 local terms energy: -100.359521 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -16.159 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: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -445.930034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.930034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.016921 (E_RNA) where: Base-Base interactions energy: -296.266 where: short stacking energy: -135.792 Base-Backbone interact. energy: -0.808 local terms energy: -148.943081 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -41.135 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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -428.147930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.147930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.251932 (E_RNA) where: Base-Base interactions energy: -293.637 where: short stacking energy: -122.455 Base-Backbone interact. energy: -0.273 local terms energy: -134.342335 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -38.033 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: 281 Temperature: 1.000000 Total energy: -418.505316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.505316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.625242 (E_RNA) where: Base-Base interactions energy: -288.318 where: short stacking energy: -114.153 Base-Backbone interact. energy: -0.471 local terms energy: -129.835790 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -32.439 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: 281 Temperature: 1.050000 Total energy: -416.411757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.411757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.724256 (E_RNA) where: Base-Base interactions energy: -282.547 where: short stacking energy: -116.962 Base-Backbone interact. energy: -0.717 local terms energy: -133.460620 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -34.572 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: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -382.160786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.160786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.591847 (E_RNA) where: Base-Base interactions energy: -263.127 where: short stacking energy: -121.275 Base-Backbone interact. energy: -0.175 local terms energy: -119.289462 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -29.054 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: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -383.965830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.965830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.143283 (E_RNA) where: Base-Base interactions energy: -265.929 where: short stacking energy: -116.845 Base-Backbone interact. energy: -0.702 local terms energy: -117.511672 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -29.642 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: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -372.679267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.679267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.104974 (E_RNA) where: Base-Base interactions energy: -256.715 where: short stacking energy: -106.345 Base-Backbone interact. energy: -0.471 local terms energy: -115.918925 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -29.560 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: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -350.159838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.159838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.203249 (E_RNA) where: Base-Base interactions energy: -242.411 where: short stacking energy: -106.894 Base-Backbone interact. energy: -0.819 local terms energy: -106.973218 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -28.367 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: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -326.655981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.655981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.866517 (E_RNA) where: Base-Base interactions energy: -221.398 where: short stacking energy: -98.138 Base-Backbone interact. energy: -0.726 local terms energy: -104.742776 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -304.050882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.050882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.670559 (E_RNA) where: Base-Base interactions energy: -199.726 where: short stacking energy: -85.044 Base-Backbone interact. energy: -0.594 local terms energy: -104.349863 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -20.285 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: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -449.050660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.050660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.087990 (E_RNA) where: Base-Base interactions energy: -301.986 where: short stacking energy: -139.031 Base-Backbone interact. energy: -0.223 local terms energy: -146.879352 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -431.134769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.134769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.205494 (E_RNA) where: Base-Base interactions energy: -300.532 where: short stacking energy: -125.575 Base-Backbone interact. energy: -0.307 local terms energy: -130.367061 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -410.599027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.599027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.677612 (E_RNA) where: Base-Base interactions energy: -270.715 where: short stacking energy: -113.948 Base-Backbone interact. energy: -0.558 local terms energy: -139.404814 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -34.963 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: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -408.701047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.701047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.756499 (E_RNA) where: Base-Base interactions energy: -274.911 where: short stacking energy: -108.530 Base-Backbone interact. energy: -0.968 local terms energy: -132.877421 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -31.734 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: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -413.982518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.982518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.353006 (E_RNA) where: Base-Base interactions energy: -282.132 where: short stacking energy: -131.449 Base-Backbone interact. energy: -0.699 local terms energy: -131.522306 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -404.873666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.873666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.960757 (E_RNA) where: Base-Base interactions energy: -277.679 where: short stacking energy: -119.580 Base-Backbone interact. energy: -0.344 local terms energy: -126.937822 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -35.034 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: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -380.015211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.015211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.219909 (E_RNA) where: Base-Base interactions energy: -262.007 where: short stacking energy: -111.359 Base-Backbone interact. energy: 0.844 local terms energy: -119.057498 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -363.753118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.753118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.149864 (E_RNA) where: Base-Base interactions energy: -252.053 where: short stacking energy: -115.145 Base-Backbone interact. energy: -0.560 local terms energy: -111.536710 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -33.966 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: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -327.928115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.928115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.269625 (E_RNA) where: Base-Base interactions energy: -219.852 where: short stacking energy: -97.703 Base-Backbone interact. energy: -0.227 local terms energy: -108.190831 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -344.426218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.426218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.701624 (E_RNA) where: Base-Base interactions energy: -237.356 where: short stacking energy: -104.822 Base-Backbone interact. energy: -0.193 local terms energy: -107.152776 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -28.123 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: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -443.840213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.840213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.954507 (E_RNA) where: Base-Base interactions energy: -291.354 where: short stacking energy: -130.343 Base-Backbone interact. energy: -0.127 local terms energy: -152.473618 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -39.397 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: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -449.491898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.491898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.888475 (E_RNA) where: Base-Base interactions energy: -306.575 where: short stacking energy: -125.635 Base-Backbone interact. energy: -0.980 local terms energy: -142.334070 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -417.198739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.198739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.198739 (E_RNA) where: Base-Base interactions energy: -276.616 where: short stacking energy: -132.765 Base-Backbone interact. energy: -0.094 local terms energy: -140.488659 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -419.084559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.084559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.198902 (E_RNA) where: Base-Base interactions energy: -280.354 where: short stacking energy: -124.076 Base-Backbone interact. energy: -0.955 local terms energy: -137.890354 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -394.814337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.814337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.456532 (E_RNA) where: Base-Base interactions energy: -266.374 where: short stacking energy: -117.299 Base-Backbone interact. energy: -0.081 local terms energy: -129.001393 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -30.932 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: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -368.682308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.682308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.828330 (E_RNA) where: Base-Base interactions energy: -251.378 where: short stacking energy: -99.490 Base-Backbone interact. energy: 1.321 local terms energy: -118.771625 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -369.462030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.462030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.851564 (E_RNA) where: Base-Base interactions energy: -248.011 where: short stacking energy: -106.546 Base-Backbone interact. energy: -0.014 local terms energy: -121.826119 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -33.336 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: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -367.546251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.546251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.883815 (E_RNA) where: Base-Base interactions energy: -239.908 where: short stacking energy: -107.548 Base-Backbone interact. energy: 0.176 local terms energy: -128.151750 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -34.605 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: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -332.851529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.851529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.358014 (E_RNA) where: Base-Base interactions energy: -230.545 where: short stacking energy: -98.449 Base-Backbone interact. energy: -0.583 local terms energy: -102.229759 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -324.213397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.213397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.670917 (E_RNA) where: Base-Base interactions energy: -217.314 where: short stacking energy: -87.271 Base-Backbone interact. energy: -0.411 local terms energy: -106.945414 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -20.023 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: 284 Temperature: 0.900000 Total energy: -450.135462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.135462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.234084 (E_RNA) where: Base-Base interactions energy: -304.509 where: short stacking energy: -129.307 Base-Backbone interact. energy: -0.031 local terms energy: -145.694452 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -37.379 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: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -447.176079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.176079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.295947 (E_RNA) where: Base-Base interactions energy: -305.143 where: short stacking energy: -128.864 Base-Backbone interact. energy: 0.330 local terms energy: -142.483063 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -34.256 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: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -420.283415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.283415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.661329 (E_RNA) where: Base-Base interactions energy: -282.904 where: short stacking energy: -129.330 Base-Backbone interact. energy: -0.147 local terms energy: -137.610059 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -36.132 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: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -411.886164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.886164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.240236 (E_RNA) where: Base-Base interactions energy: -273.040 where: short stacking energy: -127.948 Base-Backbone interact. energy: -0.075 local terms energy: -139.125077 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -397.731716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.731716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.809897 (E_RNA) where: Base-Base interactions energy: -266.776 where: short stacking energy: -118.610 Base-Backbone interact. energy: -0.051 local terms energy: -130.982889 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -31.821 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: 284 Temperature: 1.150000 Total energy: -364.487971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.487971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.656656 (E_RNA) where: Base-Base interactions energy: -245.355 where: short stacking energy: -104.597 Base-Backbone interact. energy: -1.152 local terms energy: -118.150132 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -23.479 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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -380.265350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.265350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.398921 (E_RNA) where: Base-Base interactions energy: -251.591 where: short stacking energy: -109.653 Base-Backbone interact. energy: -1.220 local terms energy: -127.587753 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -30.649 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: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -375.510419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.510419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.857066 (E_RNA) where: Base-Base interactions energy: -255.246 where: short stacking energy: -106.782 Base-Backbone interact. energy: -0.467 local terms energy: -120.144739 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -325.852990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.852990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.064719 (E_RNA) where: Base-Base interactions energy: -220.411 where: short stacking energy: -99.372 Base-Backbone interact. energy: -0.774 local terms energy: -104.880245 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -27.056 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: 284 Temperature: 1.350000 Total energy: -332.116731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.116731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.860863 (E_RNA) where: Base-Base interactions energy: -225.381 where: short stacking energy: -104.542 Base-Backbone interact. energy: -0.497 local terms energy: -106.983099 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -24.438 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: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -439.795469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.795469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.865289 (E_RNA) where: Base-Base interactions energy: -294.051 where: short stacking energy: -132.580 Base-Backbone interact. energy: -0.088 local terms energy: -145.726877 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -433.812522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.812522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.343009 (E_RNA) where: Base-Base interactions energy: -288.138 where: short stacking energy: -132.569 Base-Backbone interact. energy: -0.402 local terms energy: -145.803286 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -428.316654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.316654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.531331 (E_RNA) where: Base-Base interactions energy: -289.240 where: short stacking energy: -127.836 Base-Backbone interact. energy: 1.846 local terms energy: -141.137794 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -35.021 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: 285 Temperature: 1.050000 Total energy: -407.063982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.063982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.484460 (E_RNA) where: Base-Base interactions energy: -275.497 where: short stacking energy: -126.592 Base-Backbone interact. energy: -0.157 local terms energy: -131.829991 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -35.431 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: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -391.837769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.837769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.988660 (E_RNA) where: Base-Base interactions energy: -261.293 where: short stacking energy: -113.583 Base-Backbone interact. energy: -0.143 local terms energy: -130.552383 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -378.195631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.195631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.355885 (E_RNA) where: Base-Base interactions energy: -260.433 where: short stacking energy: -119.523 Base-Backbone interact. energy: 0.256 local terms energy: -118.178964 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -34.730 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: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -359.930210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.930210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.202264 (E_RNA) where: Base-Base interactions energy: -245.414 where: short stacking energy: -107.142 Base-Backbone interact. energy: 0.603 local terms energy: -115.390635 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -30.376 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: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -365.356663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.356663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.876347 (E_RNA) where: Base-Base interactions energy: -243.398 where: short stacking energy: -103.917 Base-Backbone interact. energy: -1.516 local terms energy: -120.961779 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -356.663552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.663552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.788162 (E_RNA) where: Base-Base interactions energy: -233.956 where: short stacking energy: -102.604 Base-Backbone interact. energy: 1.354 local terms energy: -124.186289 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -28.655 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: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -333.161961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.161961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.233777 (E_RNA) where: Base-Base interactions energy: -227.247 where: short stacking energy: -100.309 Base-Backbone interact. energy: -0.929 local terms energy: -105.057525 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -23.341 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: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -459.757347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.757347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.804998 (E_RNA) where: Base-Base interactions energy: -307.900 where: short stacking energy: -136.003 Base-Backbone interact. energy: -0.770 local terms energy: -151.135164 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -445.202913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.202913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.372810 (E_RNA) where: Base-Base interactions energy: -301.199 where: short stacking energy: -126.574 Base-Backbone interact. energy: -0.860 local terms energy: -143.313749 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -43.079 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: 286 Temperature: 1.000000 Total energy: -411.437600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.437600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.552439 (E_RNA) where: Base-Base interactions energy: -282.702 where: short stacking energy: -114.653 Base-Backbone interact. energy: -0.156 local terms energy: -128.694379 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -419.163115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.163115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.328035 (E_RNA) where: Base-Base interactions energy: -283.781 where: short stacking energy: -134.914 Base-Backbone interact. energy: 0.257 local terms energy: -135.803267 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -398.160865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.160865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.251060 (E_RNA) where: Base-Base interactions energy: -278.929 where: short stacking energy: -121.906 Base-Backbone interact. energy: 1.686 local terms energy: -121.008345 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -33.247 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: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -387.400741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.400741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.439680 (E_RNA) where: Base-Base interactions energy: -260.337 where: short stacking energy: -117.270 Base-Backbone interact. energy: -0.563 local terms energy: -126.539095 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -29.653 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: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -378.721034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.721034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.942449 (E_RNA) where: Base-Base interactions energy: -251.723 where: short stacking energy: -111.613 Base-Backbone interact. energy: -0.229 local terms energy: -126.991231 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -349.988909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.988909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.171282 (E_RNA) where: Base-Base interactions energy: -227.474 where: short stacking energy: -95.479 Base-Backbone interact. energy: -0.274 local terms energy: -122.422959 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -26.066 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: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -338.084955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.084955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.268949 (E_RNA) where: Base-Base interactions energy: -226.544 where: short stacking energy: -87.337 Base-Backbone interact. energy: -0.581 local terms energy: -111.143807 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -25.586 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: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -329.805429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.805429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.981883 (E_RNA) where: Base-Base interactions energy: -214.856 where: short stacking energy: -87.964 Base-Backbone interact. energy: -0.390 local terms energy: -114.735625 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -25.529 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: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -447.255036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.255036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.360601 (E_RNA) where: Base-Base interactions energy: -301.514 where: short stacking energy: -134.085 Base-Backbone interact. energy: 0.108 local terms energy: -145.955107 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -38.680 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: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -446.431781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.431781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.873542 (E_RNA) where: Base-Base interactions energy: -300.995 where: short stacking energy: -131.861 Base-Backbone interact. energy: -0.253 local terms energy: -145.625231 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -412.946517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.946517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.353115 (E_RNA) where: Base-Base interactions energy: -278.496 where: short stacking energy: -131.594 Base-Backbone interact. energy: -0.433 local terms energy: -134.423433 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -425.052728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.052728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.352477 (E_RNA) where: Base-Base interactions energy: -288.125 where: short stacking energy: -139.277 Base-Backbone interact. energy: 0.651 local terms energy: -137.877802 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -42.755 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: 287 Temperature: 1.100000 Total energy: -407.647252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.647252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.084180 (E_RNA) where: Base-Base interactions energy: -273.076 where: short stacking energy: -125.227 Base-Backbone interact. energy: -0.539 local terms energy: -134.469513 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -372.332384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.332384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.566486 (E_RNA) where: Base-Base interactions energy: -249.249 where: short stacking energy: -112.729 Base-Backbone interact. energy: -1.244 local terms energy: -122.074138 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -33.179 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: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -377.855435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.855435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.189189 (E_RNA) where: Base-Base interactions energy: -252.147 where: short stacking energy: -111.191 Base-Backbone interact. energy: -0.419 local terms energy: -125.623468 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -28.036 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: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -345.709247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.709247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.025740 (E_RNA) where: Base-Base interactions energy: -232.334 where: short stacking energy: -95.471 Base-Backbone interact. energy: 0.561 local terms energy: -114.252257 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -24.368 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: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -357.829045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.829045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.142167 (E_RNA) where: Base-Base interactions energy: -238.105 where: short stacking energy: -113.094 Base-Backbone interact. energy: 0.766 local terms energy: -120.802887 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -33.083 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: 287 Temperature: 1.350000 Total energy: -311.717994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.717994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.063384 (E_RNA) where: Base-Base interactions energy: -214.205 where: short stacking energy: -94.145 Base-Backbone interact. energy: -0.427 local terms energy: -97.431480 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -18.843 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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -451.942604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.942604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.090741 (E_RNA) where: Base-Base interactions energy: -309.287 where: short stacking energy: -132.189 Base-Backbone interact. energy: -0.287 local terms energy: -142.516691 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -36.270 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -440.806251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.806251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.976078 (E_RNA) where: Base-Base interactions energy: -298.747 where: short stacking energy: -127.394 Base-Backbone interact. energy: -1.026 local terms energy: -141.202262 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -40.650 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: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -430.641687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.641687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.058875 (E_RNA) where: Base-Base interactions energy: -304.702 where: short stacking energy: -131.585 Base-Backbone interact. energy: -1.416 local terms energy: -124.940461 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -407.374784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.374784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.524577 (E_RNA) where: Base-Base interactions energy: -271.750 where: short stacking energy: -118.237 Base-Backbone interact. energy: 0.094 local terms energy: -135.868428 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -33.997 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: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -398.470070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.470070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.478166 (E_RNA) where: Base-Base interactions energy: -257.359 where: short stacking energy: -112.630 Base-Backbone interact. energy: -0.410 local terms energy: -140.708687 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -358.910600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.910600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.037200 (E_RNA) where: Base-Base interactions energy: -237.835 where: short stacking energy: -99.063 Base-Backbone interact. energy: -0.693 local terms energy: -120.509470 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -354.087468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.087468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.194686 (E_RNA) where: Base-Base interactions energy: -245.617 where: short stacking energy: -105.634 Base-Backbone interact. energy: -0.103 local terms energy: -108.474880 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -26.411 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: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -343.469009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.469009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.688249 (E_RNA) where: Base-Base interactions energy: -235.659 where: short stacking energy: -101.558 Base-Backbone interact. energy: -0.471 local terms energy: -107.558078 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -348.597552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.597552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.976110 (E_RNA) where: Base-Base interactions energy: -235.345 where: short stacking energy: -90.740 Base-Backbone interact. energy: 0.791 local terms energy: -114.421914 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -26.527 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: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -338.415712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.415712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.839398 (E_RNA) where: Base-Base interactions energy: -221.396 where: short stacking energy: -95.717 Base-Backbone interact. energy: -1.321 local terms energy: -116.122259 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -462.299198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.299198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.364623 (E_RNA) where: Base-Base interactions energy: -308.333 where: short stacking energy: -139.589 Base-Backbone interact. energy: -1.324 local terms energy: -152.707179 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -38.207 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: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -461.239917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.239917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.259943 (E_RNA) where: Base-Base interactions energy: -314.484 where: short stacking energy: -142.693 Base-Backbone interact. energy: -0.154 local terms energy: -146.622101 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -442.055995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.055995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.055995 (E_RNA) where: Base-Base interactions energy: -298.906 where: short stacking energy: -125.429 Base-Backbone interact. energy: -1.169 local terms energy: -141.980499 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -418.434426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.434426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.674143 (E_RNA) where: Base-Base interactions energy: -283.032 where: short stacking energy: -127.029 Base-Backbone interact. energy: -0.143 local terms energy: -135.499792 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -36.862 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: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -414.304533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.304533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.693106 (E_RNA) where: Base-Base interactions energy: -273.074 where: short stacking energy: -127.595 Base-Backbone interact. energy: -0.871 local terms energy: -140.748645 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -39.348 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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -363.281180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.281180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.387347 (E_RNA) where: Base-Base interactions energy: -248.262 where: short stacking energy: -101.913 Base-Backbone interact. energy: -0.515 local terms energy: -114.610133 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -382.334654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.334654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.582964 (E_RNA) where: Base-Base interactions energy: -255.345 where: short stacking energy: -123.148 Base-Backbone interact. energy: -1.021 local terms energy: -126.216905 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -37.570 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: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -369.987251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.987251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.192078 (E_RNA) where: Base-Base interactions energy: -246.501 where: short stacking energy: -99.437 Base-Backbone interact. energy: -0.874 local terms energy: -122.816788 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -28.119 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: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -342.235736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.235736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.820997 (E_RNA) where: Base-Base interactions energy: -234.955 where: short stacking energy: -105.470 Base-Backbone interact. energy: -1.005 local terms energy: -106.861176 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -334.269184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.269184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.180112 (E_RNA) where: Base-Base interactions energy: -232.355 where: short stacking energy: -94.047 Base-Backbone interact. energy: -0.607 local terms energy: -102.217635 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -19.966 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: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -455.887581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.887581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.197829 (E_RNA) where: Base-Base interactions energy: -306.928 where: short stacking energy: -143.171 Base-Backbone interact. energy: 1.628 local terms energy: -150.898742 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -465.109082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.109082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.277348 (E_RNA) where: Base-Base interactions energy: -315.083 where: short stacking energy: -138.720 Base-Backbone interact. energy: -0.685 local terms energy: -149.509628 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -40.697 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: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -432.028884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.028884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.390608 (E_RNA) where: Base-Base interactions energy: -280.273 where: short stacking energy: -138.186 Base-Backbone interact. energy: -0.023 local terms energy: -152.094669 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -40.406 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: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -420.038148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.038148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.101321 (E_RNA) where: Base-Base interactions energy: -284.410 where: short stacking energy: -123.659 Base-Backbone interact. energy: -0.469 local terms energy: -135.222066 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -37.216 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: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -405.024094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.024094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.262616 (E_RNA) where: Base-Base interactions energy: -273.866 where: short stacking energy: -119.716 Base-Backbone interact. energy: -0.107 local terms energy: -131.289600 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -383.415415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.415415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.007212 (E_RNA) where: Base-Base interactions energy: -265.648 where: short stacking energy: -113.213 Base-Backbone interact. energy: -0.970 local terms energy: -117.389279 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -367.655747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.655747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.796875 (E_RNA) where: Base-Base interactions energy: -248.592 where: short stacking energy: -98.460 Base-Backbone interact. energy: -1.211 local terms energy: -117.993920 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -347.725456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.725456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.986983 (E_RNA) where: Base-Base interactions energy: -240.112 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.352 local terms energy: -107.523479 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -30.167 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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -339.055844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.055844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.095601 (E_RNA) where: Base-Base interactions energy: -233.591 where: short stacking energy: -100.347 Base-Backbone interact. energy: -0.309 local terms energy: -105.194920 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -335.941848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.941848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.026183 (E_RNA) where: Base-Base interactions energy: -243.383 where: short stacking energy: -110.565 Base-Backbone interact. energy: 0.550 local terms energy: -93.193981 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -12.319 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -455.016755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.016755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.322418 (E_RNA) where: Base-Base interactions energy: -304.938 where: short stacking energy: -135.786 Base-Backbone interact. energy: -1.622 local terms energy: -148.762458 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -34.890 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -427.679069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.679069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.185959 (E_RNA) where: Base-Base interactions energy: -286.267 where: short stacking energy: -130.489 Base-Backbone interact. energy: -0.358 local terms energy: -141.560789 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -35.690 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: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -439.222417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.222417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.258846 (E_RNA) where: Base-Base interactions energy: -299.567 where: short stacking energy: -121.861 Base-Backbone interact. energy: -0.977 local terms energy: -138.714404 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -415.770099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.770099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.830778 (E_RNA) where: Base-Base interactions energy: -280.585 where: short stacking energy: -122.514 Base-Backbone interact. energy: -0.234 local terms energy: -135.011132 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -36.701 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: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -407.306394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.306394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.403046 (E_RNA) where: Base-Base interactions energy: -268.210 where: short stacking energy: -124.130 Base-Backbone interact. energy: -0.011 local terms energy: -139.181789 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -390.213661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.213661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.651837 (E_RNA) where: Base-Base interactions energy: -272.168 where: short stacking energy: -122.109 Base-Backbone interact. energy: -0.417 local terms energy: -118.066841 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -30.789 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: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -365.198009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.198009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.798964 (E_RNA) where: Base-Base interactions energy: -250.487 where: short stacking energy: -104.882 Base-Backbone interact. energy: -0.410 local terms energy: -114.901717 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -27.081 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: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -353.995299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.995299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.600026 (E_RNA) where: Base-Base interactions energy: -229.083 where: short stacking energy: -112.114 Base-Backbone interact. energy: -0.331 local terms energy: -125.186887 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -340.473486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.473486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.784097 (E_RNA) where: Base-Base interactions energy: -229.958 where: short stacking energy: -93.279 Base-Backbone interact. energy: -1.242 local terms energy: -109.584014 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -328.704061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.704061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.812660 (E_RNA) where: Base-Base interactions energy: -232.357 where: short stacking energy: -100.151 Base-Backbone interact. energy: -1.415 local terms energy: -95.041096 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -24.091 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: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -454.725999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.725999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.184430 (E_RNA) where: Base-Base interactions energy: -301.880 where: short stacking energy: -142.343 Base-Backbone interact. energy: -0.677 local terms energy: -152.627545 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -42.012 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: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -447.852585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.852585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.931634 (E_RNA) where: Base-Base interactions energy: -302.345 where: short stacking energy: -130.146 Base-Backbone interact. energy: -0.120 local terms energy: -145.466456 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -423.138392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.138392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.474991 (E_RNA) where: Base-Base interactions energy: -277.567 where: short stacking energy: -126.885 Base-Backbone interact. energy: -0.096 local terms energy: -145.812153 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -39.074 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: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -422.593438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.593438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.925998 (E_RNA) where: Base-Base interactions energy: -290.279 where: short stacking energy: -132.431 Base-Backbone interact. energy: -0.331 local terms energy: -132.316855 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -390.702101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.702101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.078472 (E_RNA) where: Base-Base interactions energy: -261.553 where: short stacking energy: -123.468 Base-Backbone interact. energy: -0.078 local terms energy: -129.446954 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -391.944062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.944062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.964255 (E_RNA) where: Base-Base interactions energy: -265.341 where: short stacking energy: -122.286 Base-Backbone interact. energy: -0.267 local terms energy: -126.355782 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -336.024412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.024412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.176634 (E_RNA) where: Base-Base interactions energy: -230.797 where: short stacking energy: -98.182 Base-Backbone interact. energy: -0.061 local terms energy: -105.319193 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -24.974 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: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -354.382406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.382406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.964576 (E_RNA) where: Base-Base interactions energy: -232.493 where: short stacking energy: -103.784 Base-Backbone interact. energy: -0.837 local terms energy: -121.635056 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -29.509 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -355.911425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.911425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.106770 (E_RNA) where: Base-Base interactions energy: -242.609 where: short stacking energy: -107.065 Base-Backbone interact. energy: -0.447 local terms energy: -113.051551 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -26.668 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: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -348.359599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.359599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.594292 (E_RNA) where: Base-Base interactions energy: -236.742 where: short stacking energy: -112.604 Base-Backbone interact. energy: -0.140 local terms energy: -111.712288 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -32.354 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: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -461.648171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.648171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.851012 (E_RNA) where: Base-Base interactions energy: -309.740 where: short stacking energy: -144.984 Base-Backbone interact. energy: -0.297 local terms energy: -151.814691 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -40.979 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: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -434.230354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.230354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.340217 (E_RNA) where: Base-Base interactions energy: -297.250 where: short stacking energy: -129.873 Base-Backbone interact. energy: 0.006 local terms energy: -137.095821 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -37.043 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: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -437.274276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.274276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.430982 (E_RNA) where: Base-Base interactions energy: -297.723 where: short stacking energy: -134.290 Base-Backbone interact. energy: -0.718 local terms energy: -138.990144 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -407.934798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.934798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.040016 (E_RNA) where: Base-Base interactions energy: -271.547 where: short stacking energy: -119.718 Base-Backbone interact. energy: -0.534 local terms energy: -135.959566 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -401.997692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.997692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.079677 (E_RNA) where: Base-Base interactions energy: -274.038 where: short stacking energy: -112.947 Base-Backbone interact. energy: -1.403 local terms energy: -126.639235 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -31.481 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: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -391.489395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.489395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.594370 (E_RNA) where: Base-Base interactions energy: -271.457 where: short stacking energy: -118.324 Base-Backbone interact. energy: -0.139 local terms energy: -119.998032 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -354.058733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.058733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.143152 (E_RNA) where: Base-Base interactions energy: -255.536 where: short stacking energy: -113.046 Base-Backbone interact. energy: -1.288 local terms energy: -97.319424 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -20.542 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: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -376.227426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.227426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.748253 (E_RNA) where: Base-Base interactions energy: -238.538 where: short stacking energy: -113.852 Base-Backbone interact. energy: -0.149 local terms energy: -138.061028 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -40.296 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: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -334.005489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.005489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.511860 (E_RNA) where: Base-Base interactions energy: -223.515 where: short stacking energy: -90.487 Base-Backbone interact. energy: 0.122 local terms energy: -111.118387 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -348.921337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.921337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.165930 (E_RNA) where: Base-Base interactions energy: -232.518 where: short stacking energy: -98.474 Base-Backbone interact. energy: -0.097 local terms energy: -116.550934 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -28.012 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: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -448.278989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.278989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.429150 (E_RNA) where: Base-Base interactions energy: -304.991 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.743 local terms energy: -142.694995 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -38.143 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: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -426.540677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.540677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.783542 (E_RNA) where: Base-Base interactions energy: -288.003 where: short stacking energy: -131.449 Base-Backbone interact. energy: -0.058 local terms energy: -138.721862 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -35.965 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: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -424.077426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.077426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.398938 (E_RNA) where: Base-Base interactions energy: -289.865 where: short stacking energy: -126.440 Base-Backbone interact. energy: -1.241 local terms energy: -133.293220 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -423.575105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.575105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.659029 (E_RNA) where: Base-Base interactions energy: -288.490 where: short stacking energy: -127.643 Base-Backbone interact. energy: -0.196 local terms energy: -134.972370 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -375.883351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.883351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.642642 (E_RNA) where: Base-Base interactions energy: -247.158 where: short stacking energy: -112.627 Base-Backbone interact. energy: 0.369 local terms energy: -129.853933 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -398.004284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.004284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.188958 (E_RNA) where: Base-Base interactions energy: -263.253 where: short stacking energy: -111.414 Base-Backbone interact. energy: -0.331 local terms energy: -134.604056 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -31.050 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: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -378.879026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.879026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.637521 (E_RNA) where: Base-Base interactions energy: -252.789 where: short stacking energy: -117.005 Base-Backbone interact. energy: -0.374 local terms energy: -126.475004 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -349.757471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.757471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.982320 (E_RNA) where: Base-Base interactions energy: -239.894 where: short stacking energy: -107.440 Base-Backbone interact. energy: -0.232 local terms energy: -109.856221 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -360.295564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.295564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.536763 (E_RNA) where: Base-Base interactions energy: -230.725 where: short stacking energy: -98.595 Base-Backbone interact. energy: -0.042 local terms energy: -129.769948 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -27.703 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: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -327.668840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.668840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.804288 (E_RNA) where: Base-Base interactions energy: -216.093 where: short stacking energy: -95.179 Base-Backbone interact. energy: 0.010 local terms energy: -111.721397 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -25.783 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: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -448.654689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.654689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.742188 (E_RNA) where: Base-Base interactions energy: -304.744 where: short stacking energy: -130.505 Base-Backbone interact. energy: -1.673 local terms energy: -142.324542 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -37.964 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: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -451.219416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.219416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.317884 (E_RNA) where: Base-Base interactions energy: -296.301 where: short stacking energy: -144.025 Base-Backbone interact. energy: -0.448 local terms energy: -154.568672 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -409.965284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.965284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.421990 (E_RNA) where: Base-Base interactions energy: -274.869 where: short stacking energy: -124.578 Base-Backbone interact. energy: -0.358 local terms energy: -135.194987 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -408.359377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.359377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.945248 (E_RNA) where: Base-Base interactions energy: -274.775 where: short stacking energy: -118.694 Base-Backbone interact. energy: -0.737 local terms energy: -133.432736 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -414.087299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.087299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.345478 (E_RNA) where: Base-Base interactions energy: -278.849 where: short stacking energy: -121.957 Base-Backbone interact. energy: -0.453 local terms energy: -135.044015 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -39.040 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -381.455318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.455318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.676002 (E_RNA) where: Base-Base interactions energy: -256.700 where: short stacking energy: -116.178 Base-Backbone interact. energy: -0.465 local terms energy: -124.511545 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -30.407 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: 295 Temperature: 1.200000 Total energy: -347.005617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.005617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.603128 (E_RNA) where: Base-Base interactions energy: -234.630 where: short stacking energy: -107.887 Base-Backbone interact. energy: 1.561 local terms energy: -114.534252 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -368.096220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.096220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.684089 (E_RNA) where: Base-Base interactions energy: -267.529 where: short stacking energy: -107.645 Base-Backbone interact. energy: -0.645 local terms energy: -100.510314 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -342.098856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.098856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.448031 (E_RNA) where: Base-Base interactions energy: -229.183 where: short stacking energy: -98.760 Base-Backbone interact. energy: -0.934 local terms energy: -112.331107 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -336.967128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.967128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.404318 (E_RNA) where: Base-Base interactions energy: -218.778 where: short stacking energy: -94.577 Base-Backbone interact. energy: -0.185 local terms energy: -118.440845 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -20.932 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: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -450.782695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.782695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.808895 (E_RNA) where: Base-Base interactions energy: -304.113 where: short stacking energy: -132.926 Base-Backbone interact. energy: -0.463 local terms energy: -146.232297 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -38.379 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: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -427.827227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.827227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.863736 (E_RNA) where: Base-Base interactions energy: -282.550 where: short stacking energy: -127.540 Base-Backbone interact. energy: -0.246 local terms energy: -145.067944 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -398.886305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.886305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.966005 (E_RNA) where: Base-Base interactions energy: -262.859 where: short stacking energy: -121.496 Base-Backbone interact. energy: -0.427 local terms energy: -135.680030 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -32.649 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: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -417.767356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.767356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.104934 (E_RNA) where: Base-Base interactions energy: -290.432 where: short stacking energy: -123.960 Base-Backbone interact. energy: -0.288 local terms energy: -127.385510 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -398.461967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.461967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.605961 (E_RNA) where: Base-Base interactions energy: -265.764 where: short stacking energy: -118.797 Base-Backbone interact. energy: -0.093 local terms energy: -132.749608 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -33.870 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: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -376.706288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.706288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.230604 (E_RNA) where: Base-Base interactions energy: -250.523 where: short stacking energy: -110.547 Base-Backbone interact. energy: -0.765 local terms energy: -125.942303 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -358.641239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.641239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.008150 (E_RNA) where: Base-Base interactions energy: -244.363 where: short stacking energy: -108.745 Base-Backbone interact. energy: -0.007 local terms energy: -114.637544 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -25.190 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: 296 Temperature: 1.250000 Total energy: -347.260801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.260801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.350346 (E_RNA) where: Base-Base interactions energy: -238.518 where: short stacking energy: -95.698 Base-Backbone interact. energy: -0.452 local terms energy: -108.380611 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -346.119641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.119641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.462490 (E_RNA) where: Base-Base interactions energy: -232.282 where: short stacking energy: -93.616 Base-Backbone interact. energy: 1.740 local terms energy: -115.919854 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -26.808 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: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -322.436023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.436023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.743682 (E_RNA) where: Base-Base interactions energy: -223.094 where: short stacking energy: -94.267 Base-Backbone interact. energy: 2.158 local terms energy: -101.807554 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -23.956 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: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -460.133691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.133691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.253984 (E_RNA) where: Base-Base interactions energy: -310.039 where: short stacking energy: -138.231 Base-Backbone interact. energy: -0.271 local terms energy: -149.943799 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -38.620 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: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -426.541723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.541723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.914492 (E_RNA) where: Base-Base interactions energy: -286.976 where: short stacking energy: -138.401 Base-Backbone interact. energy: -0.990 local terms energy: -138.948356 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -412.355547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.355547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.438230 (E_RNA) where: Base-Base interactions energy: -273.583 where: short stacking energy: -117.182 Base-Backbone interact. energy: -1.121 local terms energy: -137.733651 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -30.353 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: 297 Temperature: 1.050000 Total energy: -388.463610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.463610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.787427 (E_RNA) where: Base-Base interactions energy: -257.406 where: short stacking energy: -120.997 Base-Backbone interact. energy: 0.339 local terms energy: -131.720762 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -31.161 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: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -403.646845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.646845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.702529 (E_RNA) where: Base-Base interactions energy: -273.791 where: short stacking energy: -108.585 Base-Backbone interact. energy: -0.621 local terms energy: -129.289782 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -28.794 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: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -361.514651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.514651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.137519 (E_RNA) where: Base-Base interactions energy: -234.298 where: short stacking energy: -94.662 Base-Backbone interact. energy: 1.411 local terms energy: -129.250750 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -365.698734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.698734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.856287 (E_RNA) where: Base-Base interactions energy: -254.110 where: short stacking energy: -113.976 Base-Backbone interact. energy: -0.148 local terms energy: -111.598484 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -359.817667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.817667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.970551 (E_RNA) where: Base-Base interactions energy: -242.031 where: short stacking energy: -105.179 Base-Backbone interact. energy: -0.368 local terms energy: -117.571203 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -27.963 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: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -329.826100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.826100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.988808 (E_RNA) where: Base-Base interactions energy: -222.415 where: short stacking energy: -97.183 Base-Backbone interact. energy: -0.146 local terms energy: -107.427772 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -317.093811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.093811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.207372 (E_RNA) where: Base-Base interactions energy: -204.666 where: short stacking energy: -92.053 Base-Backbone interact. energy: 0.983 local terms energy: -114.524715 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -452.662050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.662050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.791954 (E_RNA) where: Base-Base interactions energy: -304.799 where: short stacking energy: -142.935 Base-Backbone interact. energy: -0.039 local terms energy: -147.953921 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -444.800707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.800707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.888702 (E_RNA) where: Base-Base interactions energy: -300.656 where: short stacking energy: -137.927 Base-Backbone interact. energy: -0.213 local terms energy: -144.019043 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -40.120 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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -430.650434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.650434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.827095 (E_RNA) where: Base-Base interactions energy: -285.057 where: short stacking energy: -123.680 Base-Backbone interact. energy: 0.213 local terms energy: -145.983072 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -38.249 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: 298 Temperature: 1.050000 Total energy: -387.347969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.347969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.013865 (E_RNA) where: Base-Base interactions energy: -251.531 where: short stacking energy: -109.673 Base-Backbone interact. energy: -0.959 local terms energy: -135.523295 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -414.384947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.384947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.800935 (E_RNA) where: Base-Base interactions energy: -282.042 where: short stacking energy: -126.204 Base-Backbone interact. energy: -0.056 local terms energy: -132.702297 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -379.850514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.850514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.463863 (E_RNA) where: Base-Base interactions energy: -266.881 where: short stacking energy: -113.188 Base-Backbone interact. energy: -0.008 local terms energy: -113.574817 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -360.078096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.078096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.651988 (E_RNA) where: Base-Base interactions energy: -246.403 where: short stacking energy: -113.638 Base-Backbone interact. energy: -0.057 local terms energy: -114.192127 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -352.918187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.918187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.326975 (E_RNA) where: Base-Base interactions energy: -239.764 where: short stacking energy: -107.901 Base-Backbone interact. energy: -0.863 local terms energy: -112.700100 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -337.497347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.497347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.902812 (E_RNA) where: Base-Base interactions energy: -237.685 where: short stacking energy: -108.585 Base-Backbone interact. energy: -0.051 local terms energy: -100.166204 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -26.569 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: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -338.193762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.193762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.490579 (E_RNA) where: Base-Base interactions energy: -227.782 where: short stacking energy: -93.236 Base-Backbone interact. energy: 0.531 local terms energy: -111.239134 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -443.001671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.001671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.055043 (E_RNA) where: Base-Base interactions energy: -299.159 where: short stacking energy: -135.981 Base-Backbone interact. energy: -0.420 local terms energy: -143.476569 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -39.997 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: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -433.987064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.987064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.247690 (E_RNA) where: Base-Base interactions energy: -282.649 where: short stacking energy: -133.551 Base-Backbone interact. energy: -1.182 local terms energy: -150.415992 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -443.395468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.395468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.590892 (E_RNA) where: Base-Base interactions energy: -309.840 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.621 local terms energy: -133.129940 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -412.082898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.082898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.416107 (E_RNA) where: Base-Base interactions energy: -271.765 where: short stacking energy: -114.938 Base-Backbone interact. energy: -0.205 local terms energy: -140.445423 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -34.471 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: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -400.485009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.485009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.777932 (E_RNA) where: Base-Base interactions energy: -266.414 where: short stacking energy: -118.398 Base-Backbone interact. energy: -0.539 local terms energy: -133.825105 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -372.603145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.603145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.811677 (E_RNA) where: Base-Base interactions energy: -255.481 where: short stacking energy: -114.253 Base-Backbone interact. energy: 0.332 local terms energy: -117.663448 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -370.205569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.205569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.577428 (E_RNA) where: Base-Base interactions energy: -247.795 where: short stacking energy: -108.688 Base-Backbone interact. energy: -0.046 local terms energy: -122.736745 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -37.211 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: 299 Temperature: 1.250000 Total energy: -362.197363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.197363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.758411 (E_RNA) where: Base-Base interactions energy: -238.421 where: short stacking energy: -100.041 Base-Backbone interact. energy: -1.654 local terms energy: -122.682997 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -31.170 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: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -333.610429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.610429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.006631 (E_RNA) where: Base-Base interactions energy: -218.613 where: short stacking energy: -95.655 Base-Backbone interact. energy: 0.083 local terms energy: -115.477180 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -16.661 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: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -336.967947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.967947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.149281 (E_RNA) where: Base-Base interactions energy: -235.921 where: short stacking energy: -97.805 Base-Backbone interact. energy: 1.537 local terms energy: -102.765413 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -22.629 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: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -456.042581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.042581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.157056 (E_RNA) where: Base-Base interactions energy: -307.598 where: short stacking energy: -142.298 Base-Backbone interact. energy: -0.600 local terms energy: -147.958902 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -43.024 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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -428.061501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.061501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.123438 (E_RNA) where: Base-Base interactions energy: -291.311 where: short stacking energy: -135.423 Base-Backbone interact. energy: 0.261 local terms energy: -137.073759 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -37.275 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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -429.602501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.602501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.727438 (E_RNA) where: Base-Base interactions energy: -292.661 where: short stacking energy: -129.190 Base-Backbone interact. energy: 0.607 local terms energy: -137.673578 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -35.769 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: 300 Temperature: 1.050000 Total energy: -424.311434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.311434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.787135 (E_RNA) where: Base-Base interactions energy: -274.977 where: short stacking energy: -117.473 Base-Backbone interact. energy: -1.079 local terms energy: -148.730606 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -37.771 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: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -407.241063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.241063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.290552 (E_RNA) where: Base-Base interactions energy: -269.841 where: short stacking energy: -122.356 Base-Backbone interact. energy: -0.165 local terms energy: -137.284671 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -33.345 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: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -385.048389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.048389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.362366 (E_RNA) where: Base-Base interactions energy: -257.043 where: short stacking energy: -109.962 Base-Backbone interact. energy: -0.032 local terms energy: -128.286964 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -29.710 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: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -360.386507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.386507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.398111 (E_RNA) where: Base-Base interactions energy: -242.385 where: short stacking energy: -108.509 Base-Backbone interact. energy: -1.131 local terms energy: -116.882250 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -351.003676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.003676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.345388 (E_RNA) where: Base-Base interactions energy: -236.858 where: short stacking energy: -99.596 Base-Backbone interact. energy: 0.678 local terms energy: -115.165800 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -22.616 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: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -372.483978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.483978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.827048 (E_RNA) where: Base-Base interactions energy: -248.346 where: short stacking energy: -106.598 Base-Backbone interact. energy: -0.663 local terms energy: -123.818178 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -32.928 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: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -349.760460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.760460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.964855 (E_RNA) where: Base-Base interactions energy: -227.634 where: short stacking energy: -106.441 Base-Backbone interact. energy: 1.946 local terms energy: -124.276546 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -32.739 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: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -424.432699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.432699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.460800 (E_RNA) where: Base-Base interactions energy: -272.566 where: short stacking energy: -114.262 Base-Backbone interact. energy: -0.213 local terms energy: -151.681521 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -34.332 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: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -417.495543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.495543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.569678 (E_RNA) where: Base-Base interactions energy: -282.165 where: short stacking energy: -115.131 Base-Backbone interact. energy: -0.363 local terms energy: -135.041720 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -435.354139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.354139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.453334 (E_RNA) where: Base-Base interactions energy: -291.469 where: short stacking energy: -124.615 Base-Backbone interact. energy: -0.200 local terms energy: -143.783800 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -442.982645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.982645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.555334 (E_RNA) where: Base-Base interactions energy: -295.122 where: short stacking energy: -138.980 Base-Backbone interact. energy: -0.494 local terms energy: -147.938836 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -43.633 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: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -399.460825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.460825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.862569 (E_RNA) where: Base-Base interactions energy: -263.704 where: short stacking energy: -111.929 Base-Backbone interact. energy: -1.062 local terms energy: -135.096671 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -374.331577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.331577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.537373 (E_RNA) where: Base-Base interactions energy: -253.813 where: short stacking energy: -110.154 Base-Backbone interact. energy: -0.692 local terms energy: -120.032456 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -24.596 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: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -373.704544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.704544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.176331 (E_RNA) where: Base-Base interactions energy: -245.416 where: short stacking energy: -114.861 Base-Backbone interact. energy: 6.271 local terms energy: -135.030954 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -352.511931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.511931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.011671 (E_RNA) where: Base-Base interactions energy: -228.046 where: short stacking energy: -99.604 Base-Backbone interact. energy: -0.194 local terms energy: -124.771713 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -30.244 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: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -336.481074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.481074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.796356 (E_RNA) where: Base-Base interactions energy: -225.562 where: short stacking energy: -92.461 Base-Backbone interact. energy: -0.667 local terms energy: -110.567190 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -322.511058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.511058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.771162 (E_RNA) where: Base-Base interactions energy: -216.435 where: short stacking energy: -90.301 Base-Backbone interact. energy: 1.478 local terms energy: -107.813704 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -433.947759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.947759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.112161 (E_RNA) where: Base-Base interactions energy: -295.283 where: short stacking energy: -136.426 Base-Backbone interact. energy: 5.179 local terms energy: -144.008424 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -29.574 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: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -429.428116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.428116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.624979 (E_RNA) where: Base-Base interactions energy: -285.519 where: short stacking energy: -123.650 Base-Backbone interact. energy: -0.148 local terms energy: -143.958095 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -457.785962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.785962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.087003 (E_RNA) where: Base-Base interactions energy: -317.004 where: short stacking energy: -137.799 Base-Backbone interact. energy: -0.017 local terms energy: -141.066050 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -44.107 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -416.184299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.184299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.223721 (E_RNA) where: Base-Base interactions energy: -271.079 where: short stacking energy: -120.718 Base-Backbone interact. energy: -0.178 local terms energy: -144.965929 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -34.086 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: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -384.666829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.666829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.713810 (E_RNA) where: Base-Base interactions energy: -250.712 where: short stacking energy: -105.671 Base-Backbone interact. energy: 0.498 local terms energy: -134.500169 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -377.204578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.204578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.376224 (E_RNA) where: Base-Base interactions energy: -246.539 where: short stacking energy: -120.057 Base-Backbone interact. energy: -0.936 local terms energy: -129.901199 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -378.933988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.933988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.287541 (E_RNA) where: Base-Base interactions energy: -255.456 where: short stacking energy: -109.892 Base-Backbone interact. energy: -0.452 local terms energy: -123.379073 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -28.572 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: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -348.402786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.402786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.853767 (E_RNA) where: Base-Base interactions energy: -236.951 where: short stacking energy: -105.325 Base-Backbone interact. energy: -0.585 local terms energy: -111.317955 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -26.503 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: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -360.121090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.121090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.267918 (E_RNA) where: Base-Base interactions energy: -251.651 where: short stacking energy: -99.834 Base-Backbone interact. energy: -0.376 local terms energy: -108.240990 where: bonds (distance) C4'-P energy: -8.747 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -317.649256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.649256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.185707 (E_RNA) where: Base-Base interactions energy: -213.152 where: short stacking energy: -90.172 Base-Backbone interact. energy: -0.241 local terms energy: -104.792180 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -431.032288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.032288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.575115 (E_RNA) where: Base-Base interactions energy: -283.534 where: short stacking energy: -134.696 Base-Backbone interact. energy: -0.342 local terms energy: -147.699334 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -444.431273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.431273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.996071 (E_RNA) where: Base-Base interactions energy: -302.895 where: short stacking energy: -138.205 Base-Backbone interact. energy: -0.035 local terms energy: -142.065914 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -41.489 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: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -421.496227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.496227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.546795 (E_RNA) where: Base-Base interactions energy: -281.144 where: short stacking energy: -117.474 Base-Backbone interact. energy: -0.604 local terms energy: -139.798734 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -410.119984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.119984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.311888 (E_RNA) where: Base-Base interactions energy: -275.797 where: short stacking energy: -127.582 Base-Backbone interact. energy: -0.642 local terms energy: -133.873475 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -376.764672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.764672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.113568 (E_RNA) where: Base-Base interactions energy: -252.446 where: short stacking energy: -94.713 Base-Backbone interact. energy: -0.280 local terms energy: -124.387957 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -364.977702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.977702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.175605 (E_RNA) where: Base-Base interactions energy: -251.557 where: short stacking energy: -109.527 Base-Backbone interact. energy: -0.578 local terms energy: -113.039793 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -19.665 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: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -369.073966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.073966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.338097 (E_RNA) where: Base-Base interactions energy: -244.213 where: short stacking energy: -103.543 Base-Backbone interact. energy: -1.689 local terms energy: -123.436158 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -366.975164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.975164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.704244 (E_RNA) where: Base-Base interactions energy: -235.284 where: short stacking energy: -103.207 Base-Backbone interact. energy: -0.347 local terms energy: -132.073754 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -325.989427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.989427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.299466 (E_RNA) where: Base-Base interactions energy: -216.899 where: short stacking energy: -89.313 Base-Backbone interact. energy: -0.241 local terms energy: -109.158644 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -21.601 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: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -330.450407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.450407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.781646 (E_RNA) where: Base-Base interactions energy: -218.762 where: short stacking energy: -98.235 Base-Backbone interact. energy: -0.269 local terms energy: -111.750855 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -24.804 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: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -469.884378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.884378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.065804 (E_RNA) where: Base-Base interactions energy: -320.975 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.338 local terms energy: -148.752598 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -431.811546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.811546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.875840 (E_RNA) where: Base-Base interactions energy: -292.004 where: short stacking energy: -132.017 Base-Backbone interact. energy: -0.664 local terms energy: -139.207838 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -37.025 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -433.538511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.538511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.643767 (E_RNA) where: Base-Base interactions energy: -295.322 where: short stacking energy: -139.191 Base-Backbone interact. energy: -1.464 local terms energy: -136.857347 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -393.828384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.828384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.040452 (E_RNA) where: Base-Base interactions energy: -270.293 where: short stacking energy: -129.130 Base-Backbone interact. energy: -0.468 local terms energy: -123.279212 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -33.612 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: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -390.396076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.396076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.771673 (E_RNA) where: Base-Base interactions energy: -264.889 where: short stacking energy: -122.811 Base-Backbone interact. energy: -0.535 local terms energy: -125.347778 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -377.444673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.444673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.637446 (E_RNA) where: Base-Base interactions energy: -252.994 where: short stacking energy: -102.310 Base-Backbone interact. energy: -0.143 local terms energy: -124.500138 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -30.584 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: 304 Temperature: 1.200000 Total energy: -356.463469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.463469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.660100 (E_RNA) where: Base-Base interactions energy: -251.443 where: short stacking energy: -105.361 Base-Backbone interact. energy: 0.824 local terms energy: -106.041223 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -28.187 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: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -348.336286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.336286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.823621 (E_RNA) where: Base-Base interactions energy: -230.651 where: short stacking energy: -104.075 Base-Backbone interact. energy: -1.098 local terms energy: -117.074426 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -350.959756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.959756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.210619 (E_RNA) where: Base-Base interactions energy: -251.410 where: short stacking energy: -109.557 Base-Backbone interact. energy: 1.526 local terms energy: -101.327319 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -339.880190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.880190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.454436 (E_RNA) where: Base-Base interactions energy: -229.008 where: short stacking energy: -95.579 Base-Backbone interact. energy: -0.199 local terms energy: -111.247953 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -473.896217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.896217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.896217 (E_RNA) where: Base-Base interactions energy: -323.490 where: short stacking energy: -139.493 Base-Backbone interact. energy: -0.322 local terms energy: -150.083926 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -436.662697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.662697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.706915 (E_RNA) where: Base-Base interactions energy: -285.128 where: short stacking energy: -125.095 Base-Backbone interact. energy: -0.004 local terms energy: -151.574747 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -413.010372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.010372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.087964 (E_RNA) where: Base-Base interactions energy: -284.049 where: short stacking energy: -130.330 Base-Backbone interact. energy: -0.236 local terms energy: -128.802207 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -400.736801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.736801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.974115 (E_RNA) where: Base-Base interactions energy: -271.268 where: short stacking energy: -121.058 Base-Backbone interact. energy: -0.151 local terms energy: -129.555128 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -34.966 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: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -373.883170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.883170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.045476 (E_RNA) where: Base-Base interactions energy: -248.004 where: short stacking energy: -102.615 Base-Backbone interact. energy: -1.347 local terms energy: -124.693740 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -389.254647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.254647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.629881 (E_RNA) where: Base-Base interactions energy: -251.185 where: short stacking energy: -119.681 Base-Backbone interact. energy: -0.209 local terms energy: -138.235503 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -384.776675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.776675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.946462 (E_RNA) where: Base-Base interactions energy: -254.080 where: short stacking energy: -106.518 Base-Backbone interact. energy: -0.089 local terms energy: -130.777878 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -30.949 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: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -369.545790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.545790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.705723 (E_RNA) where: Base-Base interactions energy: -247.545 where: short stacking energy: -106.053 Base-Backbone interact. energy: 0.048 local terms energy: -122.209366 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -26.595 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -350.748323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.748323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.984733 (E_RNA) where: Base-Base interactions energy: -234.584 where: short stacking energy: -108.606 Base-Backbone interact. energy: -0.189 local terms energy: -116.212541 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -30.789 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: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -326.475877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.475877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.589910 (E_RNA) where: Base-Base interactions energy: -218.235 where: short stacking energy: -95.147 Base-Backbone interact. energy: -0.217 local terms energy: -108.137874 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -20.622 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: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -471.491233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.491233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.733537 (E_RNA) where: Base-Base interactions energy: -329.449 where: short stacking energy: -142.360 Base-Backbone interact. energy: -0.480 local terms energy: -141.805236 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -42.059 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: 306 Temperature: 0.950000 Total energy: -436.978686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.978686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.209777 (E_RNA) where: Base-Base interactions energy: -294.345 where: short stacking energy: -123.011 Base-Backbone interact. energy: -0.112 local terms energy: -142.753045 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -431.331239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.331239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.384355 (E_RNA) where: Base-Base interactions energy: -284.282 where: short stacking energy: -131.328 Base-Backbone interact. energy: -1.042 local terms energy: -146.061125 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -404.292935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.292935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.615175 (E_RNA) where: Base-Base interactions energy: -272.418 where: short stacking energy: -122.370 Base-Backbone interact. energy: -0.441 local terms energy: -131.756171 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -405.626149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.626149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.708965 (E_RNA) where: Base-Base interactions energy: -281.817 where: short stacking energy: -130.457 Base-Backbone interact. energy: 1.665 local terms energy: -125.556757 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -27.878 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -388.968396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.968396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.072874 (E_RNA) where: Base-Base interactions energy: -255.628 where: short stacking energy: -113.946 Base-Backbone interact. energy: -0.499 local terms energy: -132.945852 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -343.231603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.231603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.426615 (E_RNA) where: Base-Base interactions energy: -239.715 where: short stacking energy: -106.327 Base-Backbone interact. energy: 1.895 local terms energy: -105.606099 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -362.917168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.917168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.036086 (E_RNA) where: Base-Base interactions energy: -244.447 where: short stacking energy: -111.832 Base-Backbone interact. energy: -0.354 local terms energy: -118.234273 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -29.400 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: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -342.951115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.951115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.450834 (E_RNA) where: Base-Base interactions energy: -223.163 where: short stacking energy: -97.007 Base-Backbone interact. energy: 0.340 local terms energy: -120.628234 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -28.526 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: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -327.321653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.321653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.814070 (E_RNA) where: Base-Base interactions energy: -221.347 where: short stacking energy: -97.525 Base-Backbone interact. energy: -0.808 local terms energy: -105.659872 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -25.670 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: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -478.581086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.581086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.788530 (E_RNA) where: Base-Base interactions energy: -316.461 where: short stacking energy: -144.811 Base-Backbone interact. energy: 0.151 local terms energy: -162.479132 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -431.583164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.583164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.678805 (E_RNA) where: Base-Base interactions energy: -289.566 where: short stacking energy: -133.500 Base-Backbone interact. energy: -0.286 local terms energy: -141.827068 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -36.321 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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -421.586359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.586359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.722262 (E_RNA) where: Base-Base interactions energy: -288.806 where: short stacking energy: -118.945 Base-Backbone interact. energy: -1.740 local terms energy: -131.176158 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -403.961959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.961959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.234995 (E_RNA) where: Base-Base interactions energy: -270.850 where: short stacking energy: -111.016 Base-Backbone interact. energy: -0.350 local terms energy: -133.034673 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -32.308 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -386.949814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.949814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.392858 (E_RNA) where: Base-Base interactions energy: -256.837 where: short stacking energy: -121.718 Base-Backbone interact. energy: -0.480 local terms energy: -130.075036 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -375.697782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.697782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.033105 (E_RNA) where: Base-Base interactions energy: -251.147 where: short stacking energy: -109.814 Base-Backbone interact. energy: -1.192 local terms energy: -123.693819 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -28.129 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: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -357.404957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.404957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.657338 (E_RNA) where: Base-Base interactions energy: -239.041 where: short stacking energy: -101.513 Base-Backbone interact. energy: -0.915 local terms energy: -117.700860 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -367.045306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.045306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.309557 (E_RNA) where: Base-Base interactions energy: -243.284 where: short stacking energy: -107.575 Base-Backbone interact. energy: -1.247 local terms energy: -122.778806 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -340.910541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.910541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.006725 (E_RNA) where: Base-Base interactions energy: -234.943 where: short stacking energy: -111.576 Base-Backbone interact. energy: -0.275 local terms energy: -105.788945 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -24.988 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: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -336.800174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.800174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.102416 (E_RNA) where: Base-Base interactions energy: -235.285 where: short stacking energy: -103.312 Base-Backbone interact. energy: -0.192 local terms energy: -101.625394 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -21.853 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: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -453.688875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.688875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.744461 (E_RNA) where: Base-Base interactions energy: -308.454 where: short stacking energy: -128.173 Base-Backbone interact. energy: -0.628 local terms energy: -144.661925 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -40.186 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: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -441.222811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.222811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.513658 (E_RNA) where: Base-Base interactions energy: -299.590 where: short stacking energy: -131.826 Base-Backbone interact. energy: -0.431 local terms energy: -141.493376 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -37.913 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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -431.720473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.720473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.869067 (E_RNA) where: Base-Base interactions energy: -294.952 where: short stacking energy: -126.884 Base-Backbone interact. energy: -0.257 local terms energy: -136.660130 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -39.179 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -425.169391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.169391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.315998 (E_RNA) where: Base-Base interactions energy: -293.757 where: short stacking energy: -130.892 Base-Backbone interact. energy: -0.837 local terms energy: -130.722205 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -384.775774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.775774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.833859 (E_RNA) where: Base-Base interactions energy: -250.377 where: short stacking energy: -110.831 Base-Backbone interact. energy: 0.023 local terms energy: -134.479676 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -370.056765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.056765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.450957 (E_RNA) where: Base-Base interactions energy: -240.221 where: short stacking energy: -108.765 Base-Backbone interact. energy: -0.115 local terms energy: -130.115084 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -27.857 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -359.171634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.171634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.261261 (E_RNA) where: Base-Base interactions energy: -241.008 where: short stacking energy: -98.386 Base-Backbone interact. energy: 2.931 local terms energy: -121.184805 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -339.603155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.603155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.934521 (E_RNA) where: Base-Base interactions energy: -228.199 where: short stacking energy: -91.428 Base-Backbone interact. energy: -0.185 local terms energy: -111.550722 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -364.607261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.607261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.759949 (E_RNA) where: Base-Base interactions energy: -257.940 where: short stacking energy: -107.408 Base-Backbone interact. energy: -0.309 local terms energy: -106.510721 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -23.174 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: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -330.274149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.274149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.842144 (E_RNA) where: Base-Base interactions energy: -213.988 where: short stacking energy: -87.472 Base-Backbone interact. energy: 0.783 local terms energy: -117.637189 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -19.029 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: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -458.371631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.371631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.818232 (E_RNA) where: Base-Base interactions energy: -314.167 where: short stacking energy: -141.920 Base-Backbone interact. energy: -0.066 local terms energy: -144.585355 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -37.679 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: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -443.467655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.467655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.571380 (E_RNA) where: Base-Base interactions energy: -298.567 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.062 local terms energy: -144.941642 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -422.701881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.701881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.818135 (E_RNA) where: Base-Base interactions energy: -290.542 where: short stacking energy: -127.201 Base-Backbone interact. energy: -2.341 local terms energy: -129.935416 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -411.513732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.513732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.872013 (E_RNA) where: Base-Base interactions energy: -289.020 where: short stacking energy: -130.855 Base-Backbone interact. energy: -0.143 local terms energy: -122.708485 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -35.127 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: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -403.640734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.640734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.904311 (E_RNA) where: Base-Base interactions energy: -272.295 where: short stacking energy: -118.614 Base-Backbone interact. energy: -0.989 local terms energy: -130.620775 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -387.985012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.985012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.183084 (E_RNA) where: Base-Base interactions energy: -266.775 where: short stacking energy: -119.244 Base-Backbone interact. energy: -0.239 local terms energy: -121.168848 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -31.643 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: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -359.145995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.145995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.726433 (E_RNA) where: Base-Base interactions energy: -250.625 where: short stacking energy: -112.262 Base-Backbone interact. energy: -0.285 local terms energy: -108.817082 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -347.355320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.355320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.423403 (E_RNA) where: Base-Base interactions energy: -221.816 where: short stacking energy: -89.253 Base-Backbone interact. energy: -1.802 local terms energy: -123.805239 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -24.735 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: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -356.000068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.000068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.291596 (E_RNA) where: Base-Base interactions energy: -247.378 where: short stacking energy: -106.788 Base-Backbone interact. energy: -0.540 local terms energy: -108.373559 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -22.993 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: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -302.324284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.324284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.562947 (E_RNA) where: Base-Base interactions energy: -196.761 where: short stacking energy: -77.554 Base-Backbone interact. energy: 0.270 local terms energy: -106.071786 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -478.847749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.847749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.028319 (E_RNA) where: Base-Base interactions energy: -323.403 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.373 local terms energy: -155.252174 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -433.566898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.566898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.698380 (E_RNA) where: Base-Base interactions energy: -289.292 where: short stacking energy: -130.796 Base-Backbone interact. energy: -0.221 local terms energy: -144.185945 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -409.238171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.238171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.307139 (E_RNA) where: Base-Base interactions energy: -271.355 where: short stacking energy: -117.955 Base-Backbone interact. energy: -0.206 local terms energy: -137.746437 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -35.292 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: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -440.334144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.334144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.872894 (E_RNA) where: Base-Base interactions energy: -300.868 where: short stacking energy: -128.544 Base-Backbone interact. energy: 2.054 local terms energy: -142.058483 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -397.516615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.516615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.029895 (E_RNA) where: Base-Base interactions energy: -263.083 where: short stacking energy: -122.682 Base-Backbone interact. energy: -0.515 local terms energy: -134.432009 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -377.051191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.051191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.194327 (E_RNA) where: Base-Base interactions energy: -245.638 where: short stacking energy: -109.256 Base-Backbone interact. energy: -1.928 local terms energy: -129.628512 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -26.311 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: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -377.384391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.384391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.384391 (E_RNA) where: Base-Base interactions energy: -265.393 where: short stacking energy: -107.323 Base-Backbone interact. energy: 0.022 local terms energy: -112.013247 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -27.172 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: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -358.030433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.030433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.669090 (E_RNA) where: Base-Base interactions energy: -238.509 where: short stacking energy: -102.315 Base-Backbone interact. energy: -0.298 local terms energy: -119.862212 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -366.894644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.894644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.931595 (E_RNA) where: Base-Base interactions energy: -242.693 where: short stacking energy: -99.163 Base-Backbone interact. energy: -0.140 local terms energy: -124.098719 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -26.314 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: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -349.012791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.012791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.229737 (E_RNA) where: Base-Base interactions energy: -246.356 where: short stacking energy: -104.807 Base-Backbone interact. energy: -0.755 local terms energy: -102.119168 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -9.620 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -458.022296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.022296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.155402 (E_RNA) where: Base-Base interactions energy: -310.641 where: short stacking energy: -138.072 Base-Backbone interact. energy: -0.675 local terms energy: -146.839602 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -43.332 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: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -440.378613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.378613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.602737 (E_RNA) where: Base-Base interactions energy: -302.057 where: short stacking energy: -135.058 Base-Backbone interact. energy: -0.641 local terms energy: -137.905529 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -427.036502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.036502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.189693 (E_RNA) where: Base-Base interactions energy: -292.061 where: short stacking energy: -138.281 Base-Backbone interact. energy: -0.952 local terms energy: -134.176765 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -36.502 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: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -436.239117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.239117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.455657 (E_RNA) where: Base-Base interactions energy: -289.005 where: short stacking energy: -112.303 Base-Backbone interact. energy: -1.184 local terms energy: -146.266812 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -388.960286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.960286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.060501 (E_RNA) where: Base-Base interactions energy: -266.849 where: short stacking energy: -116.998 Base-Backbone interact. energy: 0.352 local terms energy: -122.563411 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -365.972672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.972672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.413112 (E_RNA) where: Base-Base interactions energy: -259.903 where: short stacking energy: -108.532 Base-Backbone interact. energy: -1.133 local terms energy: -105.377525 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -354.417604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.417604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.853193 (E_RNA) where: Base-Base interactions energy: -241.841 where: short stacking energy: -107.448 Base-Backbone interact. energy: -1.008 local terms energy: -112.004189 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -340.463619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.463619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.720635 (E_RNA) where: Base-Base interactions energy: -234.181 where: short stacking energy: -103.228 Base-Backbone interact. energy: -0.953 local terms energy: -105.586884 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -25.617 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: 311 Temperature: 1.300000 Total energy: -336.175138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.175138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.304192 (E_RNA) where: Base-Base interactions energy: -227.557 where: short stacking energy: -93.321 Base-Backbone interact. energy: -0.713 local terms energy: -108.034231 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -21.556 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: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -332.293717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.293717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.541984 (E_RNA) where: Base-Base interactions energy: -217.298 where: short stacking energy: -89.562 Base-Backbone interact. energy: -0.714 local terms energy: -114.529527 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -22.026 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: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -459.664336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.664336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.863227 (E_RNA) where: Base-Base interactions energy: -313.381 where: short stacking energy: -143.122 Base-Backbone interact. energy: -0.756 local terms energy: -145.725418 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -44.793 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: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -428.090061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.090061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.204139 (E_RNA) where: Base-Base interactions energy: -279.585 where: short stacking energy: -125.688 Base-Backbone interact. energy: 2.455 local terms energy: -151.074410 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -37.801 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: 312 Temperature: 1.000000 Total energy: -413.326475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.326475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.772854 (E_RNA) where: Base-Base interactions energy: -278.859 where: short stacking energy: -135.375 Base-Backbone interact. energy: -0.439 local terms energy: -134.474482 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -428.327573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.327573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.643312 (E_RNA) where: Base-Base interactions energy: -296.783 where: short stacking energy: -131.961 Base-Backbone interact. energy: -0.763 local terms energy: -131.096777 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -418.887906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.887906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.975495 (E_RNA) where: Base-Base interactions energy: -282.888 where: short stacking energy: -124.162 Base-Backbone interact. energy: 3.724 local terms energy: -139.812067 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -385.880889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.880889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.207775 (E_RNA) where: Base-Base interactions energy: -263.083 where: short stacking energy: -108.276 Base-Backbone interact. energy: -1.137 local terms energy: -121.988021 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -349.409460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.409460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.673805 (E_RNA) where: Base-Base interactions energy: -241.945 where: short stacking energy: -103.282 Base-Backbone interact. energy: -0.319 local terms energy: -107.409054 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -17.239 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -367.599525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.599525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.233816 (E_RNA) where: Base-Base interactions energy: -244.145 where: short stacking energy: -106.380 Base-Backbone interact. energy: -1.067 local terms energy: -123.021465 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -327.559971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.559971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.148333 (E_RNA) where: Base-Base interactions energy: -226.532 where: short stacking energy: -98.075 Base-Backbone interact. energy: -0.447 local terms energy: -101.169550 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -332.200408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.200408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.368668 (E_RNA) where: Base-Base interactions energy: -211.922 where: short stacking energy: -94.580 Base-Backbone interact. energy: -0.099 local terms energy: -120.347481 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -458.113993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.113993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.360886 (E_RNA) where: Base-Base interactions energy: -302.077 where: short stacking energy: -136.422 Base-Backbone interact. energy: -0.426 local terms energy: -155.857472 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -40.847 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: 313 Temperature: 0.950000 Total energy: -435.756783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.756783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.933927 (E_RNA) where: Base-Base interactions energy: -298.882 where: short stacking energy: -134.756 Base-Backbone interact. energy: 0.468 local terms energy: -137.519910 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -34.062 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: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -402.225502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.225502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.402046 (E_RNA) where: Base-Base interactions energy: -272.970 where: short stacking energy: -114.827 Base-Backbone interact. energy: -0.585 local terms energy: -128.847181 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -401.036230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.036230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.293168 (E_RNA) where: Base-Base interactions energy: -277.795 where: short stacking energy: -119.920 Base-Backbone interact. energy: -0.725 local terms energy: -122.772425 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -425.211843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.211843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.283528 (E_RNA) where: Base-Base interactions energy: -294.912 where: short stacking energy: -129.966 Base-Backbone interact. energy: 0.314 local terms energy: -130.685148 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -39.031 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: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -387.094714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.094714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.469980 (E_RNA) where: Base-Base interactions energy: -250.110 where: short stacking energy: -112.572 Base-Backbone interact. energy: -0.016 local terms energy: -137.343428 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -376.884534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.884534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.010985 (E_RNA) where: Base-Base interactions energy: -243.387 where: short stacking energy: -113.348 Base-Backbone interact. energy: -0.154 local terms energy: -133.469878 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -34.218 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: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -339.509619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.509619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.707647 (E_RNA) where: Base-Base interactions energy: -230.517 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.912 local terms energy: -108.279052 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -27.394 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: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -347.131043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.131043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.760952 (E_RNA) where: Base-Base interactions energy: -238.012 where: short stacking energy: -106.750 Base-Backbone interact. energy: -0.836 local terms energy: -108.913408 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -27.368 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: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -323.046552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.046552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.304786 (E_RNA) where: Base-Base interactions energy: -213.056 where: short stacking energy: -97.036 Base-Backbone interact. energy: -0.023 local terms energy: -110.226431 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -451.333276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.333276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.475462 (E_RNA) where: Base-Base interactions energy: -301.242 where: short stacking energy: -139.120 Base-Backbone interact. energy: -0.171 local terms energy: -150.062685 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -443.726563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.726563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.775823 (E_RNA) where: Base-Base interactions energy: -291.758 where: short stacking energy: -131.437 Base-Backbone interact. energy: -0.317 local terms energy: -151.700749 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -37.398 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: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -413.236390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.236390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.317543 (E_RNA) where: Base-Base interactions energy: -288.854 where: short stacking energy: -128.773 Base-Backbone interact. energy: -0.270 local terms energy: -124.192941 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -33.476 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: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -409.713777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.713777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.768299 (E_RNA) where: Base-Base interactions energy: -272.158 where: short stacking energy: -117.334 Base-Backbone interact. energy: -0.242 local terms energy: -137.368731 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -389.726991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.726991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.140360 (E_RNA) where: Base-Base interactions energy: -253.849 where: short stacking energy: -122.262 Base-Backbone interact. energy: 0.257 local terms energy: -136.548237 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -33.936 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: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -399.788682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.788682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.855995 (E_RNA) where: Base-Base interactions energy: -271.638 where: short stacking energy: -119.948 Base-Backbone interact. energy: -0.204 local terms energy: -128.014208 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -398.107711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.107711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.253906 (E_RNA) where: Base-Base interactions energy: -271.574 where: short stacking energy: -123.505 Base-Backbone interact. energy: 0.192 local terms energy: -126.871651 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -40.897 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: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -351.538787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.538787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.754458 (E_RNA) where: Base-Base interactions energy: -235.660 where: short stacking energy: -106.372 Base-Backbone interact. energy: -0.833 local terms energy: -115.261357 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -26.379 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: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -339.613746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.613746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.702844 (E_RNA) where: Base-Base interactions energy: -233.760 where: short stacking energy: -99.772 Base-Backbone interact. energy: -1.061 local terms energy: -104.882284 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -21.727 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: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -344.438392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.438392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.790862 (E_RNA) where: Base-Base interactions energy: -234.062 where: short stacking energy: -109.901 Base-Backbone interact. energy: 0.495 local terms energy: -111.223336 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -27.733 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: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -455.400824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.400824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.793404 (E_RNA) where: Base-Base interactions energy: -313.465 where: short stacking energy: -140.740 Base-Backbone interact. energy: -0.209 local terms energy: -142.120150 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -448.224080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.224080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.268848 (E_RNA) where: Base-Base interactions energy: -301.898 where: short stacking energy: -139.000 Base-Backbone interact. energy: -0.324 local terms energy: -146.047219 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -42.457 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: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -404.363588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.363588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.363588 (E_RNA) where: Base-Base interactions energy: -267.964 where: short stacking energy: -120.812 Base-Backbone interact. energy: -1.043 local terms energy: -135.356417 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -401.345952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.345952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.705144 (E_RNA) where: Base-Base interactions energy: -273.642 where: short stacking energy: -116.264 Base-Backbone interact. energy: -0.163 local terms energy: -127.900163 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -35.334 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: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -387.444366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.444366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.731181 (E_RNA) where: Base-Base interactions energy: -260.013 where: short stacking energy: -111.597 Base-Backbone interact. energy: 0.132 local terms energy: -127.849688 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -32.719 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: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -379.231230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.231230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.453077 (E_RNA) where: Base-Base interactions energy: -266.536 where: short stacking energy: -111.060 Base-Backbone interact. energy: -0.654 local terms energy: -112.262507 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -20.219 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -366.888738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.888738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.072020 (E_RNA) where: Base-Base interactions energy: -251.343 where: short stacking energy: -104.714 Base-Backbone interact. energy: -0.878 local terms energy: -114.851528 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -356.640142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.640142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.215052 (E_RNA) where: Base-Base interactions energy: -231.792 where: short stacking energy: -106.242 Base-Backbone interact. energy: -0.086 local terms energy: -125.336795 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -333.882541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.882541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.253224 (E_RNA) where: Base-Base interactions energy: -217.472 where: short stacking energy: -92.223 Base-Backbone interact. energy: -0.080 local terms energy: -116.701575 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -22.597 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: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -330.795955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.795955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.211850 (E_RNA) where: Base-Base interactions energy: -221.915 where: short stacking energy: -94.072 Base-Backbone interact. energy: -0.378 local terms energy: -108.918953 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -452.038305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.038305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.208131 (E_RNA) where: Base-Base interactions energy: -301.095 where: short stacking energy: -140.546 Base-Backbone interact. energy: -0.016 local terms energy: -151.097060 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -42.894 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: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -438.555698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.555698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.863919 (E_RNA) where: Base-Base interactions energy: -303.560 where: short stacking energy: -138.420 Base-Backbone interact. energy: 1.231 local terms energy: -136.535216 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -39.067 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: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -406.315237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.315237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.452261 (E_RNA) where: Base-Base interactions energy: -275.085 where: short stacking energy: -121.434 Base-Backbone interact. energy: -0.694 local terms energy: -130.673154 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -397.212604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.212604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.424889 (E_RNA) where: Base-Base interactions energy: -266.194 where: short stacking energy: -115.865 Base-Backbone interact. energy: 0.001 local terms energy: -131.231553 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -397.055311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.055311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.098557 (E_RNA) where: Base-Base interactions energy: -283.637 where: short stacking energy: -112.403 Base-Backbone interact. energy: -0.359 local terms energy: -113.103345 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -370.149857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.149857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.333160 (E_RNA) where: Base-Base interactions energy: -247.576 where: short stacking energy: -104.578 Base-Backbone interact. energy: -0.543 local terms energy: -122.214069 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -377.446712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.446712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.922360 (E_RNA) where: Base-Base interactions energy: -245.415 where: short stacking energy: -106.555 Base-Backbone interact. energy: -1.148 local terms energy: -131.359274 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -32.185 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -351.012499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.012499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.580053 (E_RNA) where: Base-Base interactions energy: -234.466 where: short stacking energy: -99.669 Base-Backbone interact. energy: -0.133 local terms energy: -116.981771 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -30.065 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: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -320.262723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.262723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.456939 (E_RNA) where: Base-Base interactions energy: -222.263 where: short stacking energy: -89.092 Base-Backbone interact. energy: -0.398 local terms energy: -97.796276 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -14.329 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: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -339.889867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.889867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.418764 (E_RNA) where: Base-Base interactions energy: -225.560 where: short stacking energy: -90.842 Base-Backbone interact. energy: -0.683 local terms energy: -114.175363 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -24.769 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: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -450.159345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.159345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.614038 (E_RNA) where: Base-Base interactions energy: -302.246 where: short stacking energy: -129.496 Base-Backbone interact. energy: 0.212 local terms energy: -148.580669 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -39.773 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -431.333049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.333049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.444531 (E_RNA) where: Base-Base interactions energy: -285.663 where: short stacking energy: -131.596 Base-Backbone interact. energy: -0.099 local terms energy: -145.681968 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -448.525386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.525386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.637051 (E_RNA) where: Base-Base interactions energy: -307.213 where: short stacking energy: -141.066 Base-Backbone interact. energy: -1.078 local terms energy: -140.345957 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -35.845 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: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -391.857162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.857162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.299767 (E_RNA) where: Base-Base interactions energy: -261.786 where: short stacking energy: -113.682 Base-Backbone interact. energy: 0.483 local terms energy: -130.996203 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -28.425 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: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -405.303139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.303139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.346509 (E_RNA) where: Base-Base interactions energy: -276.380 where: short stacking energy: -112.242 Base-Backbone interact. energy: -0.802 local terms energy: -128.163816 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -395.795342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.795342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.162294 (E_RNA) where: Base-Base interactions energy: -266.557 where: short stacking energy: -124.489 Base-Backbone interact. energy: -0.660 local terms energy: -128.945228 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -383.500926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.500926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.129997 (E_RNA) where: Base-Base interactions energy: -253.646 where: short stacking energy: -118.125 Base-Backbone interact. energy: -0.758 local terms energy: -129.725819 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -346.722825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.722825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.877547 (E_RNA) where: Base-Base interactions energy: -233.438 where: short stacking energy: -94.481 Base-Backbone interact. energy: -1.133 local terms energy: -112.306025 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -17.949 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: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -338.665414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.665414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.805714 (E_RNA) where: Base-Base interactions energy: -226.399 where: short stacking energy: -93.902 Base-Backbone interact. energy: 0.523 local terms energy: -112.929033 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -325.815640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.815640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.262906 (E_RNA) where: Base-Base interactions energy: -223.664 where: short stacking energy: -96.128 Base-Backbone interact. energy: -1.390 local terms energy: -103.209394 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -441.420275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.420275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.498093 (E_RNA) where: Base-Base interactions energy: -303.451 where: short stacking energy: -135.577 Base-Backbone interact. energy: -0.216 local terms energy: -137.831048 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -426.257106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.257106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.518476 (E_RNA) where: Base-Base interactions energy: -280.463 where: short stacking energy: -118.873 Base-Backbone interact. energy: -0.268 local terms energy: -145.787004 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -404.219641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.219641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.347156 (E_RNA) where: Base-Base interactions energy: -271.255 where: short stacking energy: -117.841 Base-Backbone interact. energy: -0.377 local terms energy: -132.715203 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -31.218 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: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -424.912355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.912355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.026576 (E_RNA) where: Base-Base interactions energy: -299.480 where: short stacking energy: -137.018 Base-Backbone interact. energy: -0.196 local terms energy: -125.349929 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -386.374437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.374437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.401619 (E_RNA) where: Base-Base interactions energy: -260.435 where: short stacking energy: -123.139 Base-Backbone interact. energy: -0.487 local terms energy: -125.479594 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -33.079 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: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -405.354352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.354352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.754094 (E_RNA) where: Base-Base interactions energy: -285.334 where: short stacking energy: -117.037 Base-Backbone interact. energy: -0.376 local terms energy: -120.043951 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -376.269600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.269600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.729321 (E_RNA) where: Base-Base interactions energy: -247.039 where: short stacking energy: -110.217 Base-Backbone interact. energy: -0.537 local terms energy: -129.153389 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -28.027 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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -357.743737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.743737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.869270 (E_RNA) where: Base-Base interactions energy: -247.345 where: short stacking energy: -114.167 Base-Backbone interact. energy: -0.722 local terms energy: -109.802300 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -28.975 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: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -348.923054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.923054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.064378 (E_RNA) where: Base-Base interactions energy: -232.711 where: short stacking energy: -98.291 Base-Backbone interact. energy: -0.013 local terms energy: -116.341080 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -26.493 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: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -323.945605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.945605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.481813 (E_RNA) where: Base-Base interactions energy: -207.249 where: short stacking energy: -84.598 Base-Backbone interact. energy: 0.021 local terms energy: -117.253322 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -445.044585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.044585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.278277 (E_RNA) where: Base-Base interactions energy: -301.746 where: short stacking energy: -139.707 Base-Backbone interact. energy: 0.048 local terms energy: -143.580385 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -430.225522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.225522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.413996 (E_RNA) where: Base-Base interactions energy: -288.629 where: short stacking energy: -131.493 Base-Backbone interact. energy: -0.837 local terms energy: -140.947741 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -402.057772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.057772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.808998 (E_RNA) where: Base-Base interactions energy: -279.340 where: short stacking energy: -131.320 Base-Backbone interact. energy: -0.950 local terms energy: -122.519536 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -442.311724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.311724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.478029 (E_RNA) where: Base-Base interactions energy: -293.803 where: short stacking energy: -130.692 Base-Backbone interact. energy: -0.365 local terms energy: -148.309947 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -405.414393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.414393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.589941 (E_RNA) where: Base-Base interactions energy: -276.846 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.806 local terms energy: -127.938156 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -385.400024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.400024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.612692 (E_RNA) where: Base-Base interactions energy: -253.336 where: short stacking energy: -114.906 Base-Backbone interact. energy: -0.165 local terms energy: -132.112066 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -36.392 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: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -366.460243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.460243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.655391 (E_RNA) where: Base-Base interactions energy: -245.382 where: short stacking energy: -108.069 Base-Backbone interact. energy: -1.826 local terms energy: -119.447630 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -370.880660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.880660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.373602 (E_RNA) where: Base-Base interactions energy: -235.870 where: short stacking energy: -107.024 Base-Backbone interact. energy: -1.360 local terms energy: -134.143628 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -343.815681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.815681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.559154 (E_RNA) where: Base-Base interactions energy: -220.971 where: short stacking energy: -87.102 Base-Backbone interact. energy: -0.877 local terms energy: -122.711362 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -24.321 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: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -321.618381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.618381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.937710 (E_RNA) where: Base-Base interactions energy: -216.389 where: short stacking energy: -89.410 Base-Backbone interact. energy: -1.427 local terms energy: -104.122158 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -442.343707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.343707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.363523 (E_RNA) where: Base-Base interactions energy: -298.447 where: short stacking energy: -145.067 Base-Backbone interact. energy: -0.017 local terms energy: -143.899638 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -429.703791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.703791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.285237 (E_RNA) where: Base-Base interactions energy: -282.906 where: short stacking energy: -124.508 Base-Backbone interact. energy: -1.435 local terms energy: -145.944876 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -38.543 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: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -427.309110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.309110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.396330 (E_RNA) where: Base-Base interactions energy: -286.002 where: short stacking energy: -126.740 Base-Backbone interact. energy: -0.356 local terms energy: -141.037751 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -413.241155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.241155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.601043 (E_RNA) where: Base-Base interactions energy: -275.600 where: short stacking energy: -116.187 Base-Backbone interact. energy: -0.168 local terms energy: -137.832903 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -389.432583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.432583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.638823 (E_RNA) where: Base-Base interactions energy: -247.703 where: short stacking energy: -106.239 Base-Backbone interact. energy: -0.462 local terms energy: -141.473744 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -383.595521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.595521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.942242 (E_RNA) where: Base-Base interactions energy: -256.091 where: short stacking energy: -108.248 Base-Backbone interact. energy: 0.864 local terms energy: -128.715618 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -29.064 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: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -364.313065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.313065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.605490 (E_RNA) where: Base-Base interactions energy: -245.598 where: short stacking energy: -113.303 Base-Backbone interact. energy: -0.700 local terms energy: -118.307770 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -350.670970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.670970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.790502 (E_RNA) where: Base-Base interactions energy: -230.227 where: short stacking energy: -106.501 Base-Backbone interact. energy: -0.293 local terms energy: -120.270438 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -31.255 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: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -348.603088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.603088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.042599 (E_RNA) where: Base-Base interactions energy: -236.679 where: short stacking energy: -107.470 Base-Backbone interact. energy: -0.404 local terms energy: -111.959881 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -29.051 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: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -331.073747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.073747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.729226 (E_RNA) where: Base-Base interactions energy: -219.247 where: short stacking energy: -96.938 Base-Backbone interact. energy: 0.056 local terms energy: -112.538822 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -19.562 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: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -453.738977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.738977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.974980 (E_RNA) where: Base-Base interactions energy: -305.491 where: short stacking energy: -139.740 Base-Backbone interact. energy: -0.308 local terms energy: -148.175848 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -40.815 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -454.085312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.085312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.236657 (E_RNA) where: Base-Base interactions energy: -305.801 where: short stacking energy: -129.467 Base-Backbone interact. energy: -0.010 local terms energy: -148.426286 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -36.369 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: 321 Temperature: 1.000000 Total energy: -412.777892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.777892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.043116 (E_RNA) where: Base-Base interactions energy: -269.251 where: short stacking energy: -115.035 Base-Backbone interact. energy: -0.600 local terms energy: -143.192834 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -36.189 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: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -400.057727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.057727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.355080 (E_RNA) where: Base-Base interactions energy: -267.014 where: short stacking energy: -122.198 Base-Backbone interact. energy: 0.455 local terms energy: -133.796170 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -29.157 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: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -389.602612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.602612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.202275 (E_RNA) where: Base-Base interactions energy: -269.844 where: short stacking energy: -115.689 Base-Backbone interact. energy: -0.075 local terms energy: -120.282854 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -29.565 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: 321 Temperature: 1.150000 Total energy: -368.501862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.501862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.683711 (E_RNA) where: Base-Base interactions energy: -245.305 where: short stacking energy: -101.373 Base-Backbone interact. energy: 1.166 local terms energy: -124.544970 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -367.365442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.365442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.995154 (E_RNA) where: Base-Base interactions energy: -248.051 where: short stacking energy: -106.917 Base-Backbone interact. energy: 1.117 local terms energy: -121.061803 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -349.274242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.274242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.695338 (E_RNA) where: Base-Base interactions energy: -231.836 where: short stacking energy: -107.035 Base-Backbone interact. energy: 1.008 local terms energy: -118.867543 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -27.826 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: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -355.824209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.824209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.925598 (E_RNA) where: Base-Base interactions energy: -237.226 where: short stacking energy: -102.115 Base-Backbone interact. energy: -0.275 local terms energy: -118.425204 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -327.011435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.011435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.507603 (E_RNA) where: Base-Base interactions energy: -219.941 where: short stacking energy: -96.835 Base-Backbone interact. energy: -0.183 local terms energy: -108.383653 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -452.070090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.070090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.089195 (E_RNA) where: Base-Base interactions energy: -303.629 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.207 local terms energy: -148.254121 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -423.345182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.345182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.558569 (E_RNA) where: Base-Base interactions energy: -273.570 where: short stacking energy: -133.413 Base-Backbone interact. energy: -0.377 local terms energy: -149.612078 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -36.185 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: 322 Temperature: 1.000000 Total energy: -427.404338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.404338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.462776 (E_RNA) where: Base-Base interactions energy: -278.466 where: short stacking energy: -125.957 Base-Backbone interact. energy: -1.213 local terms energy: -147.784675 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -37.520 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: 322 Temperature: 1.050000 Total energy: -412.587277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.587277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.873367 (E_RNA) where: Base-Base interactions energy: -269.427 where: short stacking energy: -123.812 Base-Backbone interact. energy: -0.136 local terms energy: -143.310878 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -386.063024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.063024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.329937 (E_RNA) where: Base-Base interactions energy: -256.602 where: short stacking energy: -125.485 Base-Backbone interact. energy: 0.425 local terms energy: -130.152723 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -364.513275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.513275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.607114 (E_RNA) where: Base-Base interactions energy: -236.539 where: short stacking energy: -108.613 Base-Backbone interact. energy: -0.515 local terms energy: -127.553936 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -26.341 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: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -380.155723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.155723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.200812 (E_RNA) where: Base-Base interactions energy: -256.300 where: short stacking energy: -107.355 Base-Backbone interact. energy: -0.250 local terms energy: -123.650958 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -31.218 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: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -346.244007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.244007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.806778 (E_RNA) where: Base-Base interactions energy: -229.064 where: short stacking energy: -104.147 Base-Backbone interact. energy: -0.675 local terms energy: -117.067970 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -28.599 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: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -340.259683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.259683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.262893 (E_RNA) where: Base-Base interactions energy: -231.889 where: short stacking energy: -110.657 Base-Backbone interact. energy: -0.631 local terms energy: -107.743157 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -22.536 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: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -321.945618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.945618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.228392 (E_RNA) where: Base-Base interactions energy: -228.966 where: short stacking energy: -103.608 Base-Backbone interact. energy: -0.115 local terms energy: -93.147286 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -17.396 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: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -455.458783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.458783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.767713 (E_RNA) where: Base-Base interactions energy: -309.110 where: short stacking energy: -138.901 Base-Backbone interact. energy: -0.448 local terms energy: -146.210005 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -441.027697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.027697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.317289 (E_RNA) where: Base-Base interactions energy: -295.670 where: short stacking energy: -136.631 Base-Backbone interact. energy: -0.522 local terms energy: -145.125052 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -39.382 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: 323 Temperature: 1.000000 Total energy: -413.264838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.264838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.291314 (E_RNA) where: Base-Base interactions energy: -270.071 where: short stacking energy: -125.088 Base-Backbone interact. energy: -0.792 local terms energy: -142.428485 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -37.291 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: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -395.428761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.428761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.594359 (E_RNA) where: Base-Base interactions energy: -269.184 where: short stacking energy: -126.036 Base-Backbone interact. energy: -1.140 local terms energy: -125.270274 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -376.664508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.664508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.921415 (E_RNA) where: Base-Base interactions energy: -245.325 where: short stacking energy: -109.902 Base-Backbone interact. energy: -0.628 local terms energy: -130.969062 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -30.481 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -370.417205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.417205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.746073 (E_RNA) where: Base-Base interactions energy: -244.823 where: short stacking energy: -113.441 Base-Backbone interact. energy: -0.906 local terms energy: -125.016532 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -26.416 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: 323 Temperature: 1.200000 Total energy: -372.270999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.270999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.372316 (E_RNA) where: Base-Base interactions energy: -249.035 where: short stacking energy: -119.121 Base-Backbone interact. energy: -0.132 local terms energy: -123.205838 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -31.956 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: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -389.093520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.093520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.363556 (E_RNA) where: Base-Base interactions energy: -257.014 where: short stacking energy: -116.614 Base-Backbone interact. energy: 0.659 local terms energy: -133.007724 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -332.811214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.811214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.833920 (E_RNA) where: Base-Base interactions energy: -223.140 where: short stacking energy: -97.313 Base-Backbone interact. energy: -0.218 local terms energy: -109.475757 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -24.260 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: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -339.632587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.632587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.698655 (E_RNA) where: Base-Base interactions energy: -214.459 where: short stacking energy: -88.847 Base-Backbone interact. energy: -1.190 local terms energy: -124.050015 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -25.242 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: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -448.496439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.496439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.543751 (E_RNA) where: Base-Base interactions energy: -296.512 where: short stacking energy: -131.845 Base-Backbone interact. energy: -0.748 local terms energy: -151.284369 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -428.633293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.633293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.746473 (E_RNA) where: Base-Base interactions energy: -297.242 where: short stacking energy: -129.574 Base-Backbone interact. energy: -0.200 local terms energy: -131.304095 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -417.400845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.400845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.614042 (E_RNA) where: Base-Base interactions energy: -276.766 where: short stacking energy: -130.358 Base-Backbone interact. energy: -0.420 local terms energy: -140.427361 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -35.180 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: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -392.724664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.724664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.003172 (E_RNA) where: Base-Base interactions energy: -268.214 where: short stacking energy: -118.168 Base-Backbone interact. energy: -0.212 local terms energy: -124.577651 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -32.303 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: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -374.334179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.334179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.433369 (E_RNA) where: Base-Base interactions energy: -257.335 where: short stacking energy: -97.230 Base-Backbone interact. energy: -1.254 local terms energy: -115.844118 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -21.147 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: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -388.065395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.065395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.329388 (E_RNA) where: Base-Base interactions energy: -266.456 where: short stacking energy: -122.988 Base-Backbone interact. energy: -0.438 local terms energy: -121.435238 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -33.926 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: 324 Temperature: 1.200000 Total energy: -363.018015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.018015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.441094 (E_RNA) where: Base-Base interactions energy: -254.430 where: short stacking energy: -114.293 Base-Backbone interact. energy: -0.214 local terms energy: -108.797811 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -359.450700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.450700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.582725 (E_RNA) where: Base-Base interactions energy: -231.907 where: short stacking energy: -102.960 Base-Backbone interact. energy: -0.412 local terms energy: -127.263638 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -34.118 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: 324 Temperature: 1.300000 Total energy: -336.446059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.446059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.761704 (E_RNA) where: Base-Base interactions energy: -228.024 where: short stacking energy: -97.656 Base-Backbone interact. energy: -0.374 local terms energy: -108.363429 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -315.612714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.612714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.509023 (E_RNA) where: Base-Base interactions energy: -223.234 where: short stacking energy: -91.771 Base-Backbone interact. energy: 1.445 local terms energy: -94.720877 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -455.851469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.851469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.129119 (E_RNA) where: Base-Base interactions energy: -307.652 where: short stacking energy: -140.857 Base-Backbone interact. energy: 1.572 local terms energy: -150.048618 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -424.837245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.837245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.128802 (E_RNA) where: Base-Base interactions energy: -279.828 where: short stacking energy: -130.352 Base-Backbone interact. energy: -0.768 local terms energy: -144.533060 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -36.069 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: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -425.676935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.676935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.940769 (E_RNA) where: Base-Base interactions energy: -289.646 where: short stacking energy: -121.561 Base-Backbone interact. energy: 2.456 local terms energy: -138.750856 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -37.451 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: 325 Temperature: 1.050000 Total energy: -403.160033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.160033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.447701 (E_RNA) where: Base-Base interactions energy: -271.328 where: short stacking energy: -127.847 Base-Backbone interact. energy: -0.715 local terms energy: -131.404348 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -36.956 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: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -404.881359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.881359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.125653 (E_RNA) where: Base-Base interactions energy: -273.026 where: short stacking energy: -122.806 Base-Backbone interact. energy: -0.076 local terms energy: -132.023811 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -33.570 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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -424.380078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.380078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.466181 (E_RNA) where: Base-Base interactions energy: -286.514 where: short stacking energy: -122.463 Base-Backbone interact. energy: -1.165 local terms energy: -136.786950 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -40.768 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: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -356.481134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.481134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.639396 (E_RNA) where: Base-Base interactions energy: -239.387 where: short stacking energy: -107.754 Base-Backbone interact. energy: -0.219 local terms energy: -117.033342 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -347.982086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.982086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.982086 (E_RNA) where: Base-Base interactions energy: -235.092 where: short stacking energy: -100.510 Base-Backbone interact. energy: -0.866 local terms energy: -112.023879 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -20.087 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: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -348.581351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.581351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.222127 (E_RNA) where: Base-Base interactions energy: -222.757 where: short stacking energy: -102.227 Base-Backbone interact. energy: -0.331 local terms energy: -126.134018 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -332.309687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.309687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.410252 (E_RNA) where: Base-Base interactions energy: -223.030 where: short stacking energy: -95.341 Base-Backbone interact. energy: -0.183 local terms energy: -109.197211 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -26.328 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: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -455.008260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.008260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.094326 (E_RNA) where: Base-Base interactions energy: -308.885 where: short stacking energy: -137.394 Base-Backbone interact. energy: 0.167 local terms energy: -146.376976 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -42.518 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: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -422.092940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.092940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.332911 (E_RNA) where: Base-Base interactions energy: -282.038 where: short stacking energy: -130.966 Base-Backbone interact. energy: -0.180 local terms energy: -140.114992 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -40.664 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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -414.155104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.155104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.389429 (E_RNA) where: Base-Base interactions energy: -278.019 where: short stacking energy: -122.777 Base-Backbone interact. energy: -0.558 local terms energy: -135.812433 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -394.242990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.242990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.580941 (E_RNA) where: Base-Base interactions energy: -257.179 where: short stacking energy: -112.030 Base-Backbone interact. energy: 0.322 local terms energy: -137.724477 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -370.959845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.959845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.125593 (E_RNA) where: Base-Base interactions energy: -246.450 where: short stacking energy: -114.196 Base-Backbone interact. energy: -0.389 local terms energy: -124.286317 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -24.968 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: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -395.058321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.058321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.058321 (E_RNA) where: Base-Base interactions energy: -261.802 where: short stacking energy: -110.406 Base-Backbone interact. energy: -0.533 local terms energy: -132.723129 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -29.531 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: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -358.173499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.173499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.348741 (E_RNA) where: Base-Base interactions energy: -239.327 where: short stacking energy: -94.194 Base-Backbone interact. energy: -0.440 local terms energy: -118.581002 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -350.885019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.885019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.731375 (E_RNA) where: Base-Base interactions energy: -233.780 where: short stacking energy: -103.097 Base-Backbone interact. energy: -1.261 local terms energy: -116.690694 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -343.496316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.496316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.880300 (E_RNA) where: Base-Base interactions energy: -236.059 where: short stacking energy: -100.961 Base-Backbone interact. energy: -1.325 local terms energy: -106.495900 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -343.088748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.088748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.544406 (E_RNA) where: Base-Base interactions energy: -237.335 where: short stacking energy: -104.058 Base-Backbone interact. energy: -0.819 local terms energy: -105.389829 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -25.505 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: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -434.335578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.335578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.552572 (E_RNA) where: Base-Base interactions energy: -285.335 where: short stacking energy: -135.756 Base-Backbone interact. energy: -0.631 local terms energy: -148.586186 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -35.479 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: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -429.383443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.383443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.656137 (E_RNA) where: Base-Base interactions energy: -280.834 where: short stacking energy: -125.180 Base-Backbone interact. energy: -1.058 local terms energy: -147.763284 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -422.797808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.797808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.058877 (E_RNA) where: Base-Base interactions energy: -286.431 where: short stacking energy: -126.099 Base-Backbone interact. energy: -0.123 local terms energy: -136.505068 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -418.585660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.585660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.741935 (E_RNA) where: Base-Base interactions energy: -283.168 where: short stacking energy: -122.242 Base-Backbone interact. energy: 0.178 local terms energy: -135.752024 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -39.015 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: 327 Temperature: 1.100000 Total energy: -392.419579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.419579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.648688 (E_RNA) where: Base-Base interactions energy: -266.753 where: short stacking energy: -114.388 Base-Backbone interact. energy: -0.351 local terms energy: -125.543973 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -380.044819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.044819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.375965 (E_RNA) where: Base-Base interactions energy: -260.627 where: short stacking energy: -101.886 Base-Backbone interact. energy: -1.944 local terms energy: -117.804352 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -364.500058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.500058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.936387 (E_RNA) where: Base-Base interactions energy: -245.327 where: short stacking energy: -103.449 Base-Backbone interact. energy: -0.344 local terms energy: -119.265530 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -345.252883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.252883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.726175 (E_RNA) where: Base-Base interactions energy: -238.585 where: short stacking energy: -108.944 Base-Backbone interact. energy: -0.439 local terms energy: -106.701932 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -26.227 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: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -343.310218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.310218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.731116 (E_RNA) where: Base-Base interactions energy: -237.331 where: short stacking energy: -96.921 Base-Backbone interact. energy: 1.973 local terms energy: -108.373325 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -313.705049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.705049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.675907 (E_RNA) where: Base-Base interactions energy: -219.985 where: short stacking energy: -95.911 Base-Backbone interact. energy: -0.751 local terms energy: -93.940074 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -21.427 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: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -444.836543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.836543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.981202 (E_RNA) where: Base-Base interactions energy: -302.067 where: short stacking energy: -132.538 Base-Backbone interact. energy: -1.121 local terms energy: -141.793037 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -430.259775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.259775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.516114 (E_RNA) where: Base-Base interactions energy: -290.979 where: short stacking energy: -120.020 Base-Backbone interact. energy: -0.466 local terms energy: -139.070804 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -31.258 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: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -424.261199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.261199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.450588 (E_RNA) where: Base-Base interactions energy: -284.220 where: short stacking energy: -120.463 Base-Backbone interact. energy: -0.158 local terms energy: -140.072113 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -403.421628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.421628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.478329 (E_RNA) where: Base-Base interactions energy: -275.793 where: short stacking energy: -121.082 Base-Backbone interact. energy: -0.346 local terms energy: -127.338582 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -396.718876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.718876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.961391 (E_RNA) where: Base-Base interactions energy: -264.730 where: short stacking energy: -115.220 Base-Backbone interact. energy: -1.388 local terms energy: -130.843312 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -384.811202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.811202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.002717 (E_RNA) where: Base-Base interactions energy: -269.359 where: short stacking energy: -113.299 Base-Backbone interact. energy: -1.114 local terms energy: -114.528800 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -373.430676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.430676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.760061 (E_RNA) where: Base-Base interactions energy: -254.326 where: short stacking energy: -103.340 Base-Backbone interact. energy: 0.520 local terms energy: -119.954358 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -353.005743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.005743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.285342 (E_RNA) where: Base-Base interactions energy: -243.540 where: short stacking energy: -105.573 Base-Backbone interact. energy: -0.089 local terms energy: -109.656678 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -22.443 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -352.613616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.613616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.702457 (E_RNA) where: Base-Base interactions energy: -235.471 where: short stacking energy: -102.618 Base-Backbone interact. energy: 0.154 local terms energy: -117.385136 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -26.710 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: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -334.007667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.007667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.194499 (E_RNA) where: Base-Base interactions energy: -225.795 where: short stacking energy: -90.581 Base-Backbone interact. energy: 0.789 local terms energy: -109.189019 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -449.557063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.557063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.847001 (E_RNA) where: Base-Base interactions energy: -298.679 where: short stacking energy: -135.069 Base-Backbone interact. energy: -0.028 local terms energy: -151.140031 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -426.227767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.227767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.380589 (E_RNA) where: Base-Base interactions energy: -289.468 where: short stacking energy: -130.938 Base-Backbone interact. energy: -0.436 local terms energy: -136.476458 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -35.412 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: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -423.955430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.955430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.928224 (E_RNA) where: Base-Base interactions energy: -289.061 where: short stacking energy: -125.976 Base-Backbone interact. energy: -0.625 local terms energy: -135.242266 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -34.837 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: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -416.685129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.685129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.766950 (E_RNA) where: Base-Base interactions energy: -278.193 where: short stacking energy: -120.104 Base-Backbone interact. energy: -0.340 local terms energy: -138.233521 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -36.944 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: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -382.267051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.267051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.658052 (E_RNA) where: Base-Base interactions energy: -260.367 where: short stacking energy: -107.049 Base-Backbone interact. energy: -1.870 local terms energy: -120.420573 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -372.108487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.108487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.353298 (E_RNA) where: Base-Base interactions energy: -245.753 where: short stacking energy: -102.773 Base-Backbone interact. energy: -1.096 local terms energy: -125.504913 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -362.146470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.146470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.468140 (E_RNA) where: Base-Base interactions energy: -235.475 where: short stacking energy: -106.758 Base-Backbone interact. energy: -0.023 local terms energy: -126.969795 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -33.080 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: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -350.829882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.829882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.965648 (E_RNA) where: Base-Base interactions energy: -235.959 where: short stacking energy: -104.593 Base-Backbone interact. energy: -0.818 local terms energy: -114.188678 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -28.959 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: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -356.577648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.577648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.773714 (E_RNA) where: Base-Base interactions energy: -243.702 where: short stacking energy: -98.896 Base-Backbone interact. energy: -0.678 local terms energy: -112.393272 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -338.597019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.597019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.784374 (E_RNA) where: Base-Base interactions energy: -228.152 where: short stacking energy: -103.298 Base-Backbone interact. energy: 0.744 local terms energy: -111.376343 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -452.347338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.347338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.395026 (E_RNA) where: Base-Base interactions energy: -307.297 where: short stacking energy: -135.180 Base-Backbone interact. energy: -0.666 local terms energy: -144.432045 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -433.669458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.669458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.772418 (E_RNA) where: Base-Base interactions energy: -289.231 where: short stacking energy: -132.133 Base-Backbone interact. energy: -1.610 local terms energy: -142.931718 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -422.216428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.216428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.616364 (E_RNA) where: Base-Base interactions energy: -292.169 where: short stacking energy: -135.736 Base-Backbone interact. energy: -0.350 local terms energy: -130.097409 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -434.245219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.245219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.443985 (E_RNA) where: Base-Base interactions energy: -288.920 where: short stacking energy: -129.461 Base-Backbone interact. energy: 0.897 local terms energy: -146.421090 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -38.798 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: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -384.985890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.985890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.501774 (E_RNA) where: Base-Base interactions energy: -260.522 where: short stacking energy: -115.072 Base-Backbone interact. energy: -0.577 local terms energy: -124.402618 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -31.562 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: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -385.906385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.906385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.021030 (E_RNA) where: Base-Base interactions energy: -264.920 where: short stacking energy: -119.934 Base-Backbone interact. energy: 1.507 local terms energy: -122.607503 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -35.688 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: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -368.473565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.473565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.644248 (E_RNA) where: Base-Base interactions energy: -239.097 where: short stacking energy: -104.855 Base-Backbone interact. energy: -0.851 local terms energy: -128.696025 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -31.666 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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -336.883617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.883617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.686100 (E_RNA) where: Base-Base interactions energy: -220.242 where: short stacking energy: -94.261 Base-Backbone interact. energy: -0.114 local terms energy: -117.329708 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -26.830 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: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -344.080062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.080062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.350912 (E_RNA) where: Base-Base interactions energy: -228.188 where: short stacking energy: -108.104 Base-Backbone interact. energy: -1.057 local terms energy: -115.105311 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -26.612 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: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -340.014377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.014377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.235248 (E_RNA) where: Base-Base interactions energy: -232.940 where: short stacking energy: -103.589 Base-Backbone interact. energy: 3.787 local terms energy: -111.082680 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -21.850 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: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -450.908071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.908071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.952820 (E_RNA) where: Base-Base interactions energy: -300.095 where: short stacking energy: -136.690 Base-Backbone interact. energy: -0.403 local terms energy: -150.454245 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -39.532 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: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -433.496815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.496815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.839696 (E_RNA) where: Base-Base interactions energy: -285.310 where: short stacking energy: -122.222 Base-Backbone interact. energy: -0.135 local terms energy: -148.394296 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -35.563 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: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -447.237584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.237584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.307778 (E_RNA) where: Base-Base interactions energy: -295.688 where: short stacking energy: -129.820 Base-Backbone interact. energy: -0.500 local terms energy: -151.120352 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -42.845 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: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -440.151534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.151534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.334820 (E_RNA) where: Base-Base interactions energy: -284.947 where: short stacking energy: -125.474 Base-Backbone interact. energy: -0.530 local terms energy: -154.858437 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -385.211800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.211800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.545811 (E_RNA) where: Base-Base interactions energy: -263.555 where: short stacking energy: -124.903 Base-Backbone interact. energy: -0.029 local terms energy: -121.961627 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -388.806623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.806623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.961004 (E_RNA) where: Base-Base interactions energy: -261.482 where: short stacking energy: -119.666 Base-Backbone interact. energy: -0.280 local terms energy: -127.198518 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -360.595440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.595440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.931181 (E_RNA) where: Base-Base interactions energy: -249.661 where: short stacking energy: -113.541 Base-Backbone interact. energy: -0.647 local terms energy: -110.623610 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -27.905 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: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -350.307495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.307495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.201019 (E_RNA) where: Base-Base interactions energy: -230.654 where: short stacking energy: -101.883 Base-Backbone interact. energy: 0.382 local terms energy: -120.928993 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -356.109164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.109164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.392038 (E_RNA) where: Base-Base interactions energy: -236.864 where: short stacking energy: -90.371 Base-Backbone interact. energy: -0.408 local terms energy: -119.119345 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -24.429 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: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -336.804330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.804330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.391409 (E_RNA) where: Base-Base interactions energy: -226.150 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.194 local terms energy: -111.047184 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -25.354 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: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -446.924256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.924256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.196349 (E_RNA) where: Base-Base interactions energy: -297.049 where: short stacking energy: -133.950 Base-Backbone interact. energy: -0.788 local terms energy: -149.358528 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -35.550 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: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -453.081561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.081561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.280048 (E_RNA) where: Base-Base interactions energy: -305.316 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.765 local terms energy: -147.198614 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -42.071 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: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -427.960775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.960775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.030288 (E_RNA) where: Base-Base interactions energy: -286.790 where: short stacking energy: -129.152 Base-Backbone interact. energy: -0.387 local terms energy: -140.853108 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -37.977 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: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -416.497824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.497824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.657167 (E_RNA) where: Base-Base interactions energy: -275.375 where: short stacking energy: -131.903 Base-Backbone interact. energy: -0.390 local terms energy: -140.892569 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -398.095690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.095690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.379241 (E_RNA) where: Base-Base interactions energy: -280.849 where: short stacking energy: -128.135 Base-Backbone interact. energy: -0.002 local terms energy: -117.527465 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -389.037048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.037048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.252686 (E_RNA) where: Base-Base interactions energy: -272.821 where: short stacking energy: -124.719 Base-Backbone interact. energy: -0.048 local terms energy: -116.384175 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -358.152410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.152410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.461868 (E_RNA) where: Base-Base interactions energy: -241.833 where: short stacking energy: -106.142 Base-Backbone interact. energy: -0.299 local terms energy: -116.329280 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -356.098534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.098534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.321639 (E_RNA) where: Base-Base interactions energy: -232.822 where: short stacking energy: -99.731 Base-Backbone interact. energy: -0.300 local terms energy: -123.199337 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -25.927 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: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -333.156137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.156137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.452507 (E_RNA) where: Base-Base interactions energy: -223.412 where: short stacking energy: -92.969 Base-Backbone interact. energy: 2.612 local terms energy: -112.652748 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -18.859 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: 332 Temperature: 1.350000 Total energy: -327.734516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.734516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.972243 (E_RNA) where: Base-Base interactions energy: -219.846 where: short stacking energy: -98.270 Base-Backbone interact. energy: -0.661 local terms energy: -107.465344 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -23.006 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: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -454.299885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.299885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.330852 (E_RNA) where: Base-Base interactions energy: -305.018 where: short stacking energy: -143.984 Base-Backbone interact. energy: -1.448 local terms energy: -147.864509 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -41.272 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: 333 Temperature: 0.950000 Total energy: -439.355207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.355207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.146747 (E_RNA) where: Base-Base interactions energy: -295.104 where: short stacking energy: -138.446 Base-Backbone interact. energy: -0.391 local terms energy: -144.652398 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -41.017 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -439.285402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.285402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.474621 (E_RNA) where: Base-Base interactions energy: -302.765 where: short stacking energy: -134.554 Base-Backbone interact. energy: -0.482 local terms energy: -136.226883 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -402.975317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.975317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.077132 (E_RNA) where: Base-Base interactions energy: -267.337 where: short stacking energy: -121.643 Base-Backbone interact. energy: -0.410 local terms energy: -135.329704 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -397.445760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.445760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.799631 (E_RNA) where: Base-Base interactions energy: -261.388 where: short stacking energy: -117.600 Base-Backbone interact. energy: -0.112 local terms energy: -136.299684 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -377.654204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.654204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.038187 (E_RNA) where: Base-Base interactions energy: -252.330 where: short stacking energy: -112.711 Base-Backbone interact. energy: -0.320 local terms energy: -125.388738 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -366.249277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.249277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.586151 (E_RNA) where: Base-Base interactions energy: -249.522 where: short stacking energy: -112.486 Base-Backbone interact. energy: -0.238 local terms energy: -116.826782 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -25.413 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: 333 Temperature: 1.250000 Total energy: -351.315402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.315402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.589940 (E_RNA) where: Base-Base interactions energy: -241.444 where: short stacking energy: -109.284 Base-Backbone interact. energy: -0.801 local terms energy: -109.344967 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -29.594 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -337.004862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.004862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.387890 (E_RNA) where: Base-Base interactions energy: -226.692 where: short stacking energy: -95.520 Base-Backbone interact. energy: 0.028 local terms energy: -110.723795 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -26.779 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: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -356.109026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.109026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.353024 (E_RNA) where: Base-Base interactions energy: -242.894 where: short stacking energy: -103.786 Base-Backbone interact. energy: -0.252 local terms energy: -113.207023 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -26.383 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: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -452.965213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.965213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.039614 (E_RNA) where: Base-Base interactions energy: -307.810 where: short stacking energy: -138.811 Base-Backbone interact. energy: -0.042 local terms energy: -145.186965 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -38.720 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: 334 Temperature: 0.950000 Total energy: -455.120170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.120170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.402128 (E_RNA) where: Base-Base interactions energy: -306.442 where: short stacking energy: -144.220 Base-Backbone interact. energy: 0.119 local terms energy: -149.079496 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -43.447 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -421.933806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.933806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.056648 (E_RNA) where: Base-Base interactions energy: -287.386 where: short stacking energy: -131.626 Base-Backbone interact. energy: -0.893 local terms energy: -133.777660 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -392.417655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.417655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.459228 (E_RNA) where: Base-Base interactions energy: -262.321 where: short stacking energy: -119.049 Base-Backbone interact. energy: -0.530 local terms energy: -129.607555 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -33.499 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: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -401.471483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.471483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.517300 (E_RNA) where: Base-Base interactions energy: -271.605 where: short stacking energy: -123.313 Base-Backbone interact. energy: 0.307 local terms energy: -130.218810 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -36.993 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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -379.116874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.116874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.208444 (E_RNA) where: Base-Base interactions energy: -255.494 where: short stacking energy: -108.415 Base-Backbone interact. energy: -0.979 local terms energy: -122.735246 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -373.734961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.734961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.654537 (E_RNA) where: Base-Base interactions energy: -253.532 where: short stacking energy: -112.846 Base-Backbone interact. energy: -0.091 local terms energy: -121.030828 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -344.904157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.904157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.411383 (E_RNA) where: Base-Base interactions energy: -227.057 where: short stacking energy: -100.492 Base-Backbone interact. energy: -0.109 local terms energy: -118.244605 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -337.168070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.168070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.604922 (E_RNA) where: Base-Base interactions energy: -227.782 where: short stacking energy: -89.328 Base-Backbone interact. energy: 0.741 local terms energy: -110.563461 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -330.017555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.017555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.281762 (E_RNA) where: Base-Base interactions energy: -229.518 where: short stacking energy: -102.983 Base-Backbone interact. energy: -0.820 local terms energy: -99.944367 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -27.036 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: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -451.120956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.120956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.130585 (E_RNA) where: Base-Base interactions energy: -304.122 where: short stacking energy: -133.800 Base-Backbone interact. energy: -1.994 local terms energy: -145.014366 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -443.815322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.815322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.930659 (E_RNA) where: Base-Base interactions energy: -300.475 where: short stacking energy: -136.847 Base-Backbone interact. energy: -0.490 local terms energy: -142.966199 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -40.455 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: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -419.779404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.779404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.826016 (E_RNA) where: Base-Base interactions energy: -281.945 where: short stacking energy: -117.576 Base-Backbone interact. energy: -0.329 local terms energy: -137.551711 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -419.008350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.008350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.101959 (E_RNA) where: Base-Base interactions energy: -282.606 where: short stacking energy: -130.368 Base-Backbone interact. energy: -0.938 local terms energy: -135.558266 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -36.002 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: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -402.311379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.311379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.045659 (E_RNA) where: Base-Base interactions energy: -268.507 where: short stacking energy: -122.302 Base-Backbone interact. energy: -0.247 local terms energy: -134.291958 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -414.346429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.346429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.433112 (E_RNA) where: Base-Base interactions energy: -285.127 where: short stacking energy: -124.909 Base-Backbone interact. energy: -1.416 local terms energy: -127.889672 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -36.835 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: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -355.290514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.290514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.515272 (E_RNA) where: Base-Base interactions energy: -237.942 where: short stacking energy: -108.335 Base-Backbone interact. energy: -0.167 local terms energy: -117.406482 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -358.133753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.133753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.324063 (E_RNA) where: Base-Base interactions energy: -237.535 where: short stacking energy: -102.950 Base-Backbone interact. energy: -0.110 local terms energy: -120.678783 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -350.209969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.209969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.586381 (E_RNA) where: Base-Base interactions energy: -240.593 where: short stacking energy: -110.230 Base-Backbone interact. energy: -0.304 local terms energy: -109.689847 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -316.959405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.959405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.117164 (E_RNA) where: Base-Base interactions energy: -208.876 where: short stacking energy: -85.355 Base-Backbone interact. energy: 2.845 local terms energy: -111.085434 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -21.134 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: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -434.553957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.553957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.628473 (E_RNA) where: Base-Base interactions energy: -281.553 where: short stacking energy: -115.893 Base-Backbone interact. energy: -1.192 local terms energy: -151.883471 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -455.337491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.337491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.659411 (E_RNA) where: Base-Base interactions energy: -304.630 where: short stacking energy: -127.242 Base-Backbone interact. energy: -0.103 local terms energy: -150.926652 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -39.547 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: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -443.683190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.683190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.878090 (E_RNA) where: Base-Base interactions energy: -305.158 where: short stacking energy: -139.406 Base-Backbone interact. energy: -0.190 local terms energy: -138.529704 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -419.026981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.026981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.134130 (E_RNA) where: Base-Base interactions energy: -287.884 where: short stacking energy: -125.128 Base-Backbone interact. energy: -0.632 local terms energy: -130.617370 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -411.190050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.190050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.331759 (E_RNA) where: Base-Base interactions energy: -279.893 where: short stacking energy: -122.640 Base-Backbone interact. energy: -0.200 local terms energy: -131.238921 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -38.829 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -412.940046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.940046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.053671 (E_RNA) where: Base-Base interactions energy: -290.609 where: short stacking energy: -129.069 Base-Backbone interact. energy: 1.535 local terms energy: -123.979115 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -361.722194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.722194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.031664 (E_RNA) where: Base-Base interactions energy: -242.822 where: short stacking energy: -106.978 Base-Backbone interact. energy: -0.378 local terms energy: -118.830939 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -380.803988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.803988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.957866 (E_RNA) where: Base-Base interactions energy: -262.388 where: short stacking energy: -114.119 Base-Backbone interact. energy: -0.369 local terms energy: -118.200945 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -28.925 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: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -337.523077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.523077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.874801 (E_RNA) where: Base-Base interactions energy: -224.868 where: short stacking energy: -94.200 Base-Backbone interact. energy: 1.498 local terms energy: -114.504818 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -22.877 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: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -340.189739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.189739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.319640 (E_RNA) where: Base-Base interactions energy: -222.511 where: short stacking energy: -94.671 Base-Backbone interact. energy: -0.255 local terms energy: -117.554372 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -28.809 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: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -439.648116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.648116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.820490 (E_RNA) where: Base-Base interactions energy: -293.541 where: short stacking energy: -129.392 Base-Backbone interact. energy: 0.206 local terms energy: -146.486255 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -448.594904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.594904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.736210 (E_RNA) where: Base-Base interactions energy: -305.367 where: short stacking energy: -135.452 Base-Backbone interact. energy: -1.035 local terms energy: -142.334856 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -450.657083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.657083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.739026 (E_RNA) where: Base-Base interactions energy: -298.327 where: short stacking energy: -134.215 Base-Backbone interact. energy: -0.563 local terms energy: -151.848829 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -42.189 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: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -414.692924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.692924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.770677 (E_RNA) where: Base-Base interactions energy: -275.089 where: short stacking energy: -126.724 Base-Backbone interact. energy: -1.930 local terms energy: -137.752290 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -396.781774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.781774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.952225 (E_RNA) where: Base-Base interactions energy: -267.337 where: short stacking energy: -119.969 Base-Backbone interact. energy: 0.707 local terms energy: -130.321982 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -415.526904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.526904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.581050 (E_RNA) where: Base-Base interactions energy: -281.299 where: short stacking energy: -122.497 Base-Backbone interact. energy: 0.921 local terms energy: -135.202275 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -36.103 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: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -359.498750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.498750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.835017 (E_RNA) where: Base-Base interactions energy: -241.294 where: short stacking energy: -100.857 Base-Backbone interact. energy: -1.409 local terms energy: -117.132281 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -21.437 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: 337 Temperature: 1.250000 Total energy: -345.809979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.809979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.961943 (E_RNA) where: Base-Base interactions energy: -243.701 where: short stacking energy: -99.856 Base-Backbone interact. energy: -0.044 local terms energy: -102.216213 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -22.157 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: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -339.965557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.965557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.115318 (E_RNA) where: Base-Base interactions energy: -230.565 where: short stacking energy: -110.850 Base-Backbone interact. energy: -0.796 local terms energy: -108.754143 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -22.132 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: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -328.939550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.939550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.501343 (E_RNA) where: Base-Base interactions energy: -209.096 where: short stacking energy: -87.664 Base-Backbone interact. energy: -0.078 local terms energy: -120.327005 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -459.289102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.289102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.565568 (E_RNA) where: Base-Base interactions energy: -307.343 where: short stacking energy: -135.110 Base-Backbone interact. energy: -0.139 local terms energy: -152.084153 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -44.999 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: 338 Temperature: 0.950000 Total energy: -435.866360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.866360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.071909 (E_RNA) where: Base-Base interactions energy: -294.373 where: short stacking energy: -132.497 Base-Backbone interact. energy: -0.760 local terms energy: -140.939308 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -419.653161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.653161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.653161 (E_RNA) where: Base-Base interactions energy: -271.234 where: short stacking energy: -118.701 Base-Backbone interact. energy: -0.357 local terms energy: -148.062181 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -425.967054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.967054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.221186 (E_RNA) where: Base-Base interactions energy: -281.355 where: short stacking energy: -122.206 Base-Backbone interact. energy: -0.582 local terms energy: -144.283679 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -38.403 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: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -396.301883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.301883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.591482 (E_RNA) where: Base-Base interactions energy: -272.672 where: short stacking energy: -130.568 Base-Backbone interact. energy: -0.219 local terms energy: -123.700169 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -389.698712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.698712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.120188 (E_RNA) where: Base-Base interactions energy: -266.733 where: short stacking energy: -111.472 Base-Backbone interact. energy: -2.199 local terms energy: -121.188117 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -34.299 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: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -390.915741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.915741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.998052 (E_RNA) where: Base-Base interactions energy: -268.775 where: short stacking energy: -120.454 Base-Backbone interact. energy: -0.672 local terms energy: -121.551931 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -346.604416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.604416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.075805 (E_RNA) where: Base-Base interactions energy: -228.270 where: short stacking energy: -96.501 Base-Backbone interact. energy: 0.145 local terms energy: -118.950239 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -22.329 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: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -335.387630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.387630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.760256 (E_RNA) where: Base-Base interactions energy: -226.676 where: short stacking energy: -90.663 Base-Backbone interact. energy: -0.020 local terms energy: -109.063717 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -23.939 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: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -333.377753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.377753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.705945 (E_RNA) where: Base-Base interactions energy: -221.704 where: short stacking energy: -93.953 Base-Backbone interact. energy: 1.187 local terms energy: -113.189207 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -21.181 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: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -455.509708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.509708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.604529 (E_RNA) where: Base-Base interactions energy: -313.446 where: short stacking energy: -139.336 Base-Backbone interact. energy: -0.233 local terms energy: -141.925294 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -431.261431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.261431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.324213 (E_RNA) where: Base-Base interactions energy: -282.794 where: short stacking energy: -128.611 Base-Backbone interact. energy: -0.333 local terms energy: -148.197894 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -38.621 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: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -426.719195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.719195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.754286 (E_RNA) where: Base-Base interactions energy: -286.548 where: short stacking energy: -124.133 Base-Backbone interact. energy: -1.237 local terms energy: -138.969999 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -428.552061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.552061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.786266 (E_RNA) where: Base-Base interactions energy: -291.678 where: short stacking energy: -131.988 Base-Backbone interact. energy: -0.444 local terms energy: -136.664419 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -40.825 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: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -395.600547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.600547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.654938 (E_RNA) where: Base-Base interactions energy: -271.620 where: short stacking energy: -120.125 Base-Backbone interact. energy: -0.137 local terms energy: -123.897770 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -401.185774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.185774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.364244 (E_RNA) where: Base-Base interactions energy: -280.026 where: short stacking energy: -124.374 Base-Backbone interact. energy: -0.380 local terms energy: -120.958347 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -372.513271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.513271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.875005 (E_RNA) where: Base-Base interactions energy: -247.106 where: short stacking energy: -114.595 Base-Backbone interact. energy: -0.077 local terms energy: -125.692482 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -350.432951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.432951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.622271 (E_RNA) where: Base-Base interactions energy: -226.821 where: short stacking energy: -95.191 Base-Backbone interact. energy: -0.812 local terms energy: -122.988507 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -26.244 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: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -333.122492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.122492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.595363 (E_RNA) where: Base-Base interactions energy: -220.933 where: short stacking energy: -90.331 Base-Backbone interact. energy: -0.203 local terms energy: -112.459623 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -18.973 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -329.859758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.859758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.239956 (E_RNA) where: Base-Base interactions energy: -216.044 where: short stacking energy: -94.046 Base-Backbone interact. energy: -0.572 local terms energy: -113.623940 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -23.121 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: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -459.630168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.630168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.866909 (E_RNA) where: Base-Base interactions energy: -310.200 where: short stacking energy: -141.145 Base-Backbone interact. energy: -0.322 local terms energy: -149.344838 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -45.173 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: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -435.393605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.393605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.606530 (E_RNA) where: Base-Base interactions energy: -293.646 where: short stacking energy: -134.992 Base-Backbone interact. energy: -0.012 local terms energy: -141.949264 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -36.338 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: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -413.355894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.355894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.418536 (E_RNA) where: Base-Base interactions energy: -273.132 where: short stacking energy: -122.558 Base-Backbone interact. energy: -1.554 local terms energy: -138.732543 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -425.790045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.790045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.957604 (E_RNA) where: Base-Base interactions energy: -298.098 where: short stacking energy: -129.772 Base-Backbone interact. energy: -0.038 local terms energy: -127.821329 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -396.969413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.969413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.350180 (E_RNA) where: Base-Base interactions energy: -265.677 where: short stacking energy: -118.728 Base-Backbone interact. energy: -0.565 local terms energy: -131.107726 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -32.845 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: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -368.250695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.250695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.429782 (E_RNA) where: Base-Base interactions energy: -242.347 where: short stacking energy: -113.450 Base-Backbone interact. energy: -0.343 local terms energy: -125.739111 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -32.060 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: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -399.629301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.629301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.324514 (E_RNA) where: Base-Base interactions energy: -269.437 where: short stacking energy: -124.879 Base-Backbone interact. energy: -0.743 local terms energy: -130.143889 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -356.577471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.577471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.810070 (E_RNA) where: Base-Base interactions energy: -238.402 where: short stacking energy: -90.718 Base-Backbone interact. energy: -0.142 local terms energy: -118.266013 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -26.156 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: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -335.131728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.131728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.930892 (E_RNA) where: Base-Base interactions energy: -221.403 where: short stacking energy: -102.340 Base-Backbone interact. energy: -0.248 local terms energy: -114.279394 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -322.628117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.628117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.888979 (E_RNA) where: Base-Base interactions energy: -211.188 where: short stacking energy: -86.880 Base-Backbone interact. energy: 0.421 local terms energy: -112.122083 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -19.682 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: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -475.286173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.286173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.509370 (E_RNA) where: Base-Base interactions energy: -324.578 where: short stacking energy: -148.706 Base-Backbone interact. energy: 1.109 local terms energy: -152.040633 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -426.591856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.591856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.597875 (E_RNA) where: Base-Base interactions energy: -291.810 where: short stacking energy: -131.038 Base-Backbone interact. energy: -0.165 local terms energy: -134.622630 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -36.220 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: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -415.357982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.357982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.373220 (E_RNA) where: Base-Base interactions energy: -274.645 where: short stacking energy: -110.146 Base-Backbone interact. energy: -0.267 local terms energy: -140.461629 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -443.622199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.622199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.770858 (E_RNA) where: Base-Base interactions energy: -294.535 where: short stacking energy: -138.558 Base-Backbone interact. energy: -0.532 local terms energy: -148.703381 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -41.677 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: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -386.610292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.610292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.851453 (E_RNA) where: Base-Base interactions energy: -261.388 where: short stacking energy: -111.500 Base-Backbone interact. energy: -0.186 local terms energy: -125.277562 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -27.936 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: 341 Temperature: 1.150000 Total energy: -391.305078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.305078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.341618 (E_RNA) where: Base-Base interactions energy: -266.089 where: short stacking energy: -117.023 Base-Backbone interact. energy: -0.428 local terms energy: -124.824513 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -31.930 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: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -373.547780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.547780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.701777 (E_RNA) where: Base-Base interactions energy: -256.631 where: short stacking energy: -102.636 Base-Backbone interact. energy: -0.160 local terms energy: -116.910624 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -336.842450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.842450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.987693 (E_RNA) where: Base-Base interactions energy: -223.915 where: short stacking energy: -100.787 Base-Backbone interact. energy: -1.031 local terms energy: -112.041100 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -339.136438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.136438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.749461 (E_RNA) where: Base-Base interactions energy: -228.532 where: short stacking energy: -95.264 Base-Backbone interact. energy: -0.950 local terms energy: -110.267928 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -336.686496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.686496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.998929 (E_RNA) where: Base-Base interactions energy: -225.086 where: short stacking energy: -95.916 Base-Backbone interact. energy: -0.329 local terms energy: -111.584033 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -20.856 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: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -471.401881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.401881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.491317 (E_RNA) where: Base-Base interactions energy: -318.264 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.457 local terms energy: -152.770099 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -443.161496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.161496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.215937 (E_RNA) where: Base-Base interactions energy: -296.161 where: short stacking energy: -128.249 Base-Backbone interact. energy: 0.439 local terms energy: -147.493916 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -38.033 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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -423.932864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.932864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.189581 (E_RNA) where: Base-Base interactions energy: -279.544 where: short stacking energy: -114.022 Base-Backbone interact. energy: -0.580 local terms energy: -144.065667 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -408.532089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.532089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.620838 (E_RNA) where: Base-Base interactions energy: -275.684 where: short stacking energy: -124.439 Base-Backbone interact. energy: -0.031 local terms energy: -132.905842 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -396.197181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.197181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.373261 (E_RNA) where: Base-Base interactions energy: -257.629 where: short stacking energy: -120.913 Base-Backbone interact. energy: -0.368 local terms energy: -138.376037 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -383.854865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.854865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.284724 (E_RNA) where: Base-Base interactions energy: -252.828 where: short stacking energy: -105.317 Base-Backbone interact. energy: -1.159 local terms energy: -130.297736 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -366.382165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.382165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.664777 (E_RNA) where: Base-Base interactions energy: -259.118 where: short stacking energy: -111.496 Base-Backbone interact. energy: 1.910 local terms energy: -109.456667 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -26.085 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: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -373.695220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.695220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.794896 (E_RNA) where: Base-Base interactions energy: -250.234 where: short stacking energy: -101.783 Base-Backbone interact. energy: 0.170 local terms energy: -123.730498 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -29.202 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: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -342.276126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.276126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.433150 (E_RNA) where: Base-Base interactions energy: -223.960 where: short stacking energy: -92.222 Base-Backbone interact. energy: 2.059 local terms energy: -120.532268 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -338.949350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.949350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.432574 (E_RNA) where: Base-Base interactions energy: -227.476 where: short stacking energy: -101.244 Base-Backbone interact. energy: -0.323 local terms energy: -112.633639 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 1.483 (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: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -466.162058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.162058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.404875 (E_RNA) where: Base-Base interactions energy: -315.612 where: short stacking energy: -133.214 Base-Backbone interact. energy: -0.506 local terms energy: -150.287200 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -435.298270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.298270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.607983 (E_RNA) where: Base-Base interactions energy: -291.084 where: short stacking energy: -125.546 Base-Backbone interact. energy: 0.807 local terms energy: -145.330912 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -419.126503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.126503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.323231 (E_RNA) where: Base-Base interactions energy: -283.561 where: short stacking energy: -117.391 Base-Backbone interact. energy: -0.809 local terms energy: -134.953710 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -412.921293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.921293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.955614 (E_RNA) where: Base-Base interactions energy: -266.177 where: short stacking energy: -127.259 Base-Backbone interact. energy: -0.348 local terms energy: -146.430833 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -399.179788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.179788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.439896 (E_RNA) where: Base-Base interactions energy: -262.189 where: short stacking energy: -123.970 Base-Backbone interact. energy: -0.480 local terms energy: -136.771111 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -378.692511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.692511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.099448 (E_RNA) where: Base-Base interactions energy: -256.245 where: short stacking energy: -107.476 Base-Backbone interact. energy: 0.436 local terms energy: -123.289891 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -372.686747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.686747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.146011 (E_RNA) where: Base-Base interactions energy: -263.300 where: short stacking energy: -120.784 Base-Backbone interact. energy: 1.076 local terms energy: -110.921810 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -336.756175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.756175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.311785 (E_RNA) where: Base-Base interactions energy: -236.305 where: short stacking energy: -98.824 Base-Backbone interact. energy: -0.219 local terms energy: -100.787546 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -20.928 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: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -346.398606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.398606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.579611 (E_RNA) where: Base-Base interactions energy: -235.998 where: short stacking energy: -102.253 Base-Backbone interact. energy: 0.172 local terms energy: -110.753325 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -340.875092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.875092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.161495 (E_RNA) where: Base-Base interactions energy: -237.714 where: short stacking energy: -100.926 Base-Backbone interact. energy: 0.899 local terms energy: -104.346369 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -22.125 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: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -443.955758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.955758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.201810 (E_RNA) where: Base-Base interactions energy: -297.280 where: short stacking energy: -129.807 Base-Backbone interact. energy: -0.407 local terms energy: -146.514739 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -461.854558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.854558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.893228 (E_RNA) where: Base-Base interactions energy: -310.329 where: short stacking energy: -146.892 Base-Backbone interact. energy: -0.808 local terms energy: -150.756188 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -421.024012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.024012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.131344 (E_RNA) where: Base-Base interactions energy: -283.372 where: short stacking energy: -122.232 Base-Backbone interact. energy: -0.014 local terms energy: -137.745228 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -34.123 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: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -404.629969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.629969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.260177 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -127.037 Base-Backbone interact. energy: 0.531 local terms energy: -130.973165 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -392.924398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.924398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.378782 (E_RNA) where: Base-Base interactions energy: -255.586 where: short stacking energy: -105.214 Base-Backbone interact. energy: -0.557 local terms energy: -137.235285 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -30.062 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: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -394.535431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.535431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.215934 (E_RNA) where: Base-Base interactions energy: -258.204 where: short stacking energy: -110.487 Base-Backbone interact. energy: -0.333 local terms energy: -136.679237 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -36.384 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: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -374.908179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.908179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.954995 (E_RNA) where: Base-Base interactions energy: -252.231 where: short stacking energy: -107.417 Base-Backbone interact. energy: -0.727 local terms energy: -121.997609 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -27.570 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: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -348.293726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.293726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.638208 (E_RNA) where: Base-Base interactions energy: -230.278 where: short stacking energy: -92.906 Base-Backbone interact. energy: -0.792 local terms energy: -117.568700 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -21.153 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: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -347.079807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.079807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.243018 (E_RNA) where: Base-Base interactions energy: -236.849 where: short stacking energy: -97.515 Base-Backbone interact. energy: -0.361 local terms energy: -110.032423 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -324.926693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.926693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.018171 (E_RNA) where: Base-Base interactions energy: -213.483 where: short stacking energy: -86.401 Base-Backbone interact. energy: -0.158 local terms energy: -111.377231 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -25.639 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: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -430.279575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.279575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.624850 (E_RNA) where: Base-Base interactions energy: -286.871 where: short stacking energy: -136.530 Base-Backbone interact. energy: -0.500 local terms energy: -143.253974 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -38.755 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: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -430.454518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.454518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.676448 (E_RNA) where: Base-Base interactions energy: -292.176 where: short stacking energy: -126.575 Base-Backbone interact. energy: -1.001 local terms energy: -137.499249 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -35.578 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -432.760728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.760728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.148957 (E_RNA) where: Base-Base interactions energy: -284.750 where: short stacking energy: -126.199 Base-Backbone interact. energy: -1.008 local terms energy: -147.390869 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -41.855 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: 345 Temperature: 1.050000 Total energy: -435.440337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.440337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.616257 (E_RNA) where: Base-Base interactions energy: -290.029 where: short stacking energy: -134.840 Base-Backbone interact. energy: -0.634 local terms energy: -144.954145 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -44.935 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: 345 Temperature: 1.100000 Total energy: -381.181472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.181472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.472309 (E_RNA) where: Base-Base interactions energy: -264.313 where: short stacking energy: -121.174 Base-Backbone interact. energy: -0.540 local terms energy: -116.619145 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -387.283008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.283008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.451986 (E_RNA) where: Base-Base interactions energy: -248.079 where: short stacking energy: -112.863 Base-Backbone interact. energy: -0.057 local terms energy: -139.315444 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -32.355 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: 345 Temperature: 1.200000 Total energy: -343.670640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.670640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.108401 (E_RNA) where: Base-Base interactions energy: -229.654 where: short stacking energy: -96.213 Base-Backbone interact. energy: -0.641 local terms energy: -113.814297 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -23.681 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: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -366.858892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.858892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.316508 (E_RNA) where: Base-Base interactions energy: -241.899 where: short stacking energy: -106.460 Base-Backbone interact. energy: -0.541 local terms energy: -124.876379 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -346.813186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.813186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.943290 (E_RNA) where: Base-Base interactions energy: -224.625 where: short stacking energy: -98.794 Base-Backbone interact. energy: -0.500 local terms energy: -121.817570 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -22.208 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: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -325.278399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.278399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.936121 (E_RNA) where: Base-Base interactions energy: -222.823 where: short stacking energy: -102.951 Base-Backbone interact. energy: -0.352 local terms energy: -102.761396 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -27.308 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: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -430.192865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.192865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.367376 (E_RNA) where: Base-Base interactions energy: -293.342 where: short stacking energy: -135.642 Base-Backbone interact. energy: -1.141 local terms energy: -135.884553 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -442.954325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.954325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.996470 (E_RNA) where: Base-Base interactions energy: -296.025 where: short stacking energy: -141.765 Base-Backbone interact. energy: -0.291 local terms energy: -146.680746 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -443.052660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.052660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.492280 (E_RNA) where: Base-Base interactions energy: -295.238 where: short stacking energy: -130.198 Base-Backbone interact. energy: -0.248 local terms energy: -148.006522 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -40.133 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: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -400.529884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.529884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.002666 (E_RNA) where: Base-Base interactions energy: -271.372 where: short stacking energy: -117.686 Base-Backbone interact. energy: 0.373 local terms energy: -130.004153 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -34.205 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: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -401.094626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.094626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.418948 (E_RNA) where: Base-Base interactions energy: -262.024 where: short stacking energy: -128.401 Base-Backbone interact. energy: 0.367 local terms energy: -139.761076 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -36.112 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: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -374.217751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.217751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.471470 (E_RNA) where: Base-Base interactions energy: -250.317 where: short stacking energy: -102.962 Base-Backbone interact. energy: -0.773 local terms energy: -123.381115 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -375.793564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.793564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.231714 (E_RNA) where: Base-Base interactions energy: -246.525 where: short stacking energy: -105.325 Base-Backbone interact. energy: -0.549 local terms energy: -129.157916 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -343.727397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.727397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.532230 (E_RNA) where: Base-Base interactions energy: -237.857 where: short stacking energy: -100.059 Base-Backbone interact. energy: -0.161 local terms energy: -106.514158 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -340.919464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.919464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.097524 (E_RNA) where: Base-Base interactions energy: -224.859 where: short stacking energy: -94.613 Base-Backbone interact. energy: 0.510 local terms energy: -116.748564 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -331.106036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.106036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.391509 (E_RNA) where: Base-Base interactions energy: -222.368 where: short stacking energy: -96.272 Base-Backbone interact. energy: -0.354 local terms energy: -108.669604 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -27.568 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: 347 Temperature: 0.900000 Total energy: -438.758090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.758090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.812889 (E_RNA) where: Base-Base interactions energy: -295.369 where: short stacking energy: -126.760 Base-Backbone interact. energy: -0.050 local terms energy: -143.393633 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -38.501 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: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -454.451411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.451411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.643870 (E_RNA) where: Base-Base interactions energy: -302.004 where: short stacking energy: -139.689 Base-Backbone interact. energy: -0.266 local terms energy: -152.373937 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -46.299 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: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -429.237249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.237249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.672512 (E_RNA) where: Base-Base interactions energy: -292.009 where: short stacking energy: -134.202 Base-Backbone interact. energy: -3.181 local terms energy: -134.482838 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -412.928630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.928630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.937614 (E_RNA) where: Base-Base interactions energy: -278.450 where: short stacking energy: -115.770 Base-Backbone interact. energy: -0.638 local terms energy: -133.849116 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -409.343758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.343758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.769451 (E_RNA) where: Base-Base interactions energy: -283.816 where: short stacking energy: -123.846 Base-Backbone interact. energy: -0.000 local terms energy: -125.953434 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -368.348647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.348647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.584545 (E_RNA) where: Base-Base interactions energy: -246.939 where: short stacking energy: -115.306 Base-Backbone interact. energy: -0.109 local terms energy: -121.536552 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -28.330 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: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -362.355967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.355967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.686824 (E_RNA) where: Base-Base interactions energy: -250.017 where: short stacking energy: -109.402 Base-Backbone interact. energy: -0.813 local terms energy: -111.856664 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -375.592420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.592420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.870256 (E_RNA) where: Base-Base interactions energy: -253.754 where: short stacking energy: -112.085 Base-Backbone interact. energy: -0.030 local terms energy: -122.086386 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -32.623 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: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -342.625379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.625379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.305334 (E_RNA) where: Base-Base interactions energy: -232.639 where: short stacking energy: -93.760 Base-Backbone interact. energy: -0.337 local terms energy: -110.329823 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -348.058029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.058029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.233728 (E_RNA) where: Base-Base interactions energy: -230.801 where: short stacking energy: -101.866 Base-Backbone interact. energy: 1.004 local terms energy: -118.437195 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -432.935622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.935622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.063462 (E_RNA) where: Base-Base interactions energy: -294.887 where: short stacking energy: -133.261 Base-Backbone interact. energy: -0.023 local terms energy: -138.153579 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -433.013732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.013732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.122530 (E_RNA) where: Base-Base interactions energy: -294.262 where: short stacking energy: -136.766 Base-Backbone interact. energy: -1.041 local terms energy: -137.819615 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -37.957 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: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -434.532743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.532743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.815279 (E_RNA) where: Base-Base interactions energy: -291.218 where: short stacking energy: -133.263 Base-Backbone interact. energy: -0.310 local terms energy: -143.287068 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -405.668267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.668267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.846824 (E_RNA) where: Base-Base interactions energy: -265.040 where: short stacking energy: -122.046 Base-Backbone interact. energy: 0.189 local terms energy: -140.995793 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -409.168583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.168583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.275651 (E_RNA) where: Base-Base interactions energy: -270.275 where: short stacking energy: -127.861 Base-Backbone interact. energy: -0.399 local terms energy: -138.601251 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -355.747868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.747868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.994448 (E_RNA) where: Base-Base interactions energy: -234.835 where: short stacking energy: -101.857 Base-Backbone interact. energy: -0.502 local terms energy: -120.657706 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -355.988335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.988335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.409240 (E_RNA) where: Base-Base interactions energy: -233.267 where: short stacking energy: -108.122 Base-Backbone interact. energy: -0.314 local terms energy: -122.828743 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -356.102163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.102163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.508431 (E_RNA) where: Base-Base interactions energy: -242.662 where: short stacking energy: -114.427 Base-Backbone interact. energy: -1.206 local terms energy: -112.640426 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -30.477 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: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -338.736638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.736638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.135674 (E_RNA) where: Base-Base interactions energy: -219.784 where: short stacking energy: -98.269 Base-Backbone interact. energy: 0.271 local terms energy: -119.622910 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -317.617337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.617337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.661200 (E_RNA) where: Base-Base interactions energy: -217.745 where: short stacking energy: -83.199 Base-Backbone interact. energy: -0.570 local terms energy: -99.346741 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -20.516 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: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -440.280698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.280698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.704254 (E_RNA) where: Base-Base interactions energy: -288.652 where: short stacking energy: -128.803 Base-Backbone interact. energy: -0.256 local terms energy: -151.796549 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -35.948 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: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -436.753043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.753043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.000709 (E_RNA) where: Base-Base interactions energy: -292.224 where: short stacking energy: -130.751 Base-Backbone interact. energy: -0.114 local terms energy: -144.662868 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -36.882 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: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -418.339323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.339323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.822974 (E_RNA) where: Base-Base interactions energy: -278.025 where: short stacking energy: -112.507 Base-Backbone interact. energy: -0.771 local terms energy: -140.026958 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -35.895 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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -396.605769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.605769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.214029 (E_RNA) where: Base-Base interactions energy: -261.823 where: short stacking energy: -113.962 Base-Backbone interact. energy: -0.419 local terms energy: -134.972379 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -38.601 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: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -410.164560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.164560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.415151 (E_RNA) where: Base-Base interactions energy: -279.471 where: short stacking energy: -121.853 Base-Backbone interact. energy: -0.518 local terms energy: -130.426073 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -367.640413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.640413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.999113 (E_RNA) where: Base-Base interactions energy: -242.067 where: short stacking energy: -101.815 Base-Backbone interact. energy: -0.708 local terms energy: -125.224190 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -372.360347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.360347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.647000 (E_RNA) where: Base-Base interactions energy: -258.716 where: short stacking energy: -109.474 Base-Backbone interact. energy: 0.863 local terms energy: -114.794112 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -344.582121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.582121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.856274 (E_RNA) where: Base-Base interactions energy: -225.413 where: short stacking energy: -89.587 Base-Backbone interact. energy: -0.304 local terms energy: -119.139295 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -28.047 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: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -349.483170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.483170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.769068 (E_RNA) where: Base-Base interactions energy: -247.120 where: short stacking energy: -108.527 Base-Backbone interact. energy: -0.212 local terms energy: -102.436806 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -4.035 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -329.448822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.448822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.747418 (E_RNA) where: Base-Base interactions energy: -223.597 where: short stacking energy: -100.262 Base-Backbone interact. energy: -0.748 local terms energy: -105.402430 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -23.610 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: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -438.610106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.610106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.670603 (E_RNA) where: Base-Base interactions energy: -298.508 where: short stacking energy: -133.053 Base-Backbone interact. energy: -0.048 local terms energy: -140.114675 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -38.113 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: 350 Temperature: 0.950000 Total energy: -434.109287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.109287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.377517 (E_RNA) where: Base-Base interactions energy: -286.759 where: short stacking energy: -128.669 Base-Backbone interact. energy: -1.411 local terms energy: -146.207709 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -431.674693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.674693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.799478 (E_RNA) where: Base-Base interactions energy: -296.825 where: short stacking energy: -134.851 Base-Backbone interact. energy: 0.187 local terms energy: -135.161469 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -33.636 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: 350 Temperature: 1.050000 Total energy: -415.458337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.458337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.631217 (E_RNA) where: Base-Base interactions energy: -284.342 where: short stacking energy: -124.422 Base-Backbone interact. energy: -1.140 local terms energy: -130.149571 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -395.367572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.367572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.764287 (E_RNA) where: Base-Base interactions energy: -257.877 where: short stacking energy: -113.019 Base-Backbone interact. energy: 0.987 local terms energy: -138.874128 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -381.186311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.186311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.904184 (E_RNA) where: Base-Base interactions energy: -256.751 where: short stacking energy: -111.439 Base-Backbone interact. energy: -0.166 local terms energy: -124.986947 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -30.441 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: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -337.690562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.690562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.796311 (E_RNA) where: Base-Base interactions energy: -236.339 where: short stacking energy: -106.135 Base-Backbone interact. energy: -0.339 local terms energy: -101.118628 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -23.917 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: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -378.140765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.140765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.429769 (E_RNA) where: Base-Base interactions energy: -250.522 where: short stacking energy: -106.650 Base-Backbone interact. energy: -0.535 local terms energy: -127.372941 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -32.165 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: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -338.240348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.240348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.287200 (E_RNA) where: Base-Base interactions energy: -221.046 where: short stacking energy: -101.807 Base-Backbone interact. energy: -0.208 local terms energy: -117.032517 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -27.776 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: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -330.949763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.949763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.875199 (E_RNA) where: Base-Base interactions energy: -216.631 where: short stacking energy: -95.238 Base-Backbone interact. energy: -2.698 local terms energy: -112.546594 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -24.868 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: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -441.648896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.648896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.714491 (E_RNA) where: Base-Base interactions energy: -299.818 where: short stacking energy: -138.406 Base-Backbone interact. energy: -0.060 local terms energy: -141.837121 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -441.695617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.695617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.793003 (E_RNA) where: Base-Base interactions energy: -297.941 where: short stacking energy: -130.249 Base-Backbone interact. energy: -0.089 local terms energy: -143.762622 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -36.317 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: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -418.498811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.498811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.594632 (E_RNA) where: Base-Base interactions energy: -279.515 where: short stacking energy: -116.911 Base-Backbone interact. energy: 0.380 local terms energy: -139.459419 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -31.957 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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -451.050218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.050218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.302036 (E_RNA) where: Base-Base interactions energy: -303.035 where: short stacking energy: -137.586 Base-Backbone interact. energy: -0.161 local terms energy: -148.105972 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -44.067 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: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -399.254953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.254953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.347410 (E_RNA) where: Base-Base interactions energy: -269.717 where: short stacking energy: -115.375 Base-Backbone interact. energy: -0.487 local terms energy: -129.143766 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -381.820755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.820755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.140185 (E_RNA) where: Base-Base interactions energy: -254.065 where: short stacking energy: -107.876 Base-Backbone interact. energy: -0.237 local terms energy: -127.838283 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -346.874691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.874691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.923700 (E_RNA) where: Base-Base interactions energy: -236.378 where: short stacking energy: -93.199 Base-Backbone interact. energy: -1.065 local terms energy: -109.480830 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -339.350043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.350043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.487604 (E_RNA) where: Base-Base interactions energy: -227.134 where: short stacking energy: -97.879 Base-Backbone interact. energy: -0.087 local terms energy: -112.266856 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -21.274 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: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -342.665643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.665643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.934998 (E_RNA) where: Base-Base interactions energy: -219.312 where: short stacking energy: -92.431 Base-Backbone interact. energy: -1.149 local terms energy: -122.473786 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -321.468615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.468615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.258899 (E_RNA) where: Base-Base interactions energy: -226.275 where: short stacking energy: -83.028 Base-Backbone interact. energy: -0.563 local terms energy: -95.420772 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -439.580431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.580431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.766385 (E_RNA) where: Base-Base interactions energy: -296.518 where: short stacking energy: -131.025 Base-Backbone interact. energy: -0.923 local terms energy: -142.324931 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -41.375 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: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -421.799412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.799412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.929135 (E_RNA) where: Base-Base interactions energy: -279.124 where: short stacking energy: -122.183 Base-Backbone interact. energy: -1.525 local terms energy: -141.279379 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -436.400626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.400626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.518431 (E_RNA) where: Base-Base interactions energy: -284.988 where: short stacking energy: -117.741 Base-Backbone interact. energy: -0.369 local terms energy: -151.162109 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -37.039 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: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -416.664368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.664368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.736092 (E_RNA) where: Base-Base interactions energy: -279.919 where: short stacking energy: -130.506 Base-Backbone interact. energy: -0.234 local terms energy: -136.582470 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -35.534 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: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -404.824332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.824332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.339986 (E_RNA) where: Base-Base interactions energy: -274.246 where: short stacking energy: -129.683 Base-Backbone interact. energy: 2.364 local terms energy: -133.458041 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -35.576 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: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -391.043149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.043149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.295035 (E_RNA) where: Base-Base interactions energy: -266.224 where: short stacking energy: -122.404 Base-Backbone interact. energy: 1.436 local terms energy: -126.507474 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -28.386 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: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -350.284632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.284632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.858143 (E_RNA) where: Base-Base interactions energy: -229.862 where: short stacking energy: -102.826 Base-Backbone interact. energy: -0.787 local terms energy: -120.209037 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -353.039807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.039807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.229389 (E_RNA) where: Base-Base interactions energy: -239.016 where: short stacking energy: -104.671 Base-Backbone interact. energy: -0.267 local terms energy: -113.946856 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -344.052641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.052641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.588977 (E_RNA) where: Base-Base interactions energy: -232.589 where: short stacking energy: -97.650 Base-Backbone interact. energy: -0.312 local terms energy: -111.688116 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -328.579144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.579144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.905285 (E_RNA) where: Base-Base interactions energy: -229.586 where: short stacking energy: -90.700 Base-Backbone interact. energy: 3.139 local terms energy: -102.458622 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -428.507076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.507076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.773905 (E_RNA) where: Base-Base interactions energy: -289.711 where: short stacking energy: -130.438 Base-Backbone interact. energy: 0.108 local terms energy: -139.170638 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -459.146166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.146166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.415762 (E_RNA) where: Base-Base interactions energy: -316.739 where: short stacking energy: -138.515 Base-Backbone interact. energy: -0.479 local terms energy: -142.197822 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -423.137989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.137989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.372516 (E_RNA) where: Base-Base interactions energy: -276.305 where: short stacking energy: -121.549 Base-Backbone interact. energy: -0.006 local terms energy: -147.061442 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -402.379028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.379028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.852243 (E_RNA) where: Base-Base interactions energy: -273.323 where: short stacking energy: -122.319 Base-Backbone interact. energy: -0.068 local terms energy: -129.461624 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -401.893062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.893062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.973988 (E_RNA) where: Base-Base interactions energy: -272.411 where: short stacking energy: -111.632 Base-Backbone interact. energy: -0.217 local terms energy: -129.345888 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -365.826948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.826948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.940720 (E_RNA) where: Base-Base interactions energy: -241.893 where: short stacking energy: -103.506 Base-Backbone interact. energy: -0.902 local terms energy: -123.145532 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -369.920808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.920808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.133757 (E_RNA) where: Base-Base interactions energy: -243.798 where: short stacking energy: -114.929 Base-Backbone interact. energy: -0.228 local terms energy: -126.108368 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -354.440628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.440628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.650980 (E_RNA) where: Base-Base interactions energy: -235.877 where: short stacking energy: -108.240 Base-Backbone interact. energy: 2.707 local terms energy: -121.481437 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -346.003440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.003440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.109728 (E_RNA) where: Base-Base interactions energy: -244.008 where: short stacking energy: -102.830 Base-Backbone interact. energy: 0.144 local terms energy: -102.245488 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -30.329 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: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -320.680374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.680374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.914896 (E_RNA) where: Base-Base interactions energy: -211.346 where: short stacking energy: -87.112 Base-Backbone interact. energy: -0.879 local terms energy: -108.690319 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -20.895 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: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -464.297310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.297310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.369849 (E_RNA) where: Base-Base interactions energy: -300.437 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.176 local terms energy: -163.757191 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -429.726115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.726115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.986568 (E_RNA) where: Base-Base interactions energy: -299.056 where: short stacking energy: -143.929 Base-Backbone interact. energy: 0.049 local terms energy: -130.979093 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -419.411400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.411400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.574758 (E_RNA) where: Base-Base interactions energy: -286.278 where: short stacking energy: -118.248 Base-Backbone interact. energy: -0.402 local terms energy: -132.895387 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -30.218 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: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -407.605216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.605216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.731126 (E_RNA) where: Base-Base interactions energy: -284.358 where: short stacking energy: -121.110 Base-Backbone interact. energy: -0.408 local terms energy: -122.965330 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -29.801 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: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -387.854052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.854052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.275109 (E_RNA) where: Base-Base interactions energy: -267.977 where: short stacking energy: -117.425 Base-Backbone interact. energy: 0.102 local terms energy: -120.400684 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -370.044130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.044130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.468538 (E_RNA) where: Base-Base interactions energy: -245.639 where: short stacking energy: -108.420 Base-Backbone interact. energy: -0.647 local terms energy: -124.182900 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -27.669 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: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -372.318149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.318149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.406104 (E_RNA) where: Base-Base interactions energy: -243.712 where: short stacking energy: -107.098 Base-Backbone interact. energy: -0.859 local terms energy: -127.835435 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -28.632 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: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -363.466203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.466203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.696891 (E_RNA) where: Base-Base interactions energy: -248.602 where: short stacking energy: -115.559 Base-Backbone interact. energy: -0.370 local terms energy: -114.724312 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -316.486655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.486655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.032254 (E_RNA) where: Base-Base interactions energy: -218.443 where: short stacking energy: -94.546 Base-Backbone interact. energy: -0.293 local terms energy: -98.296445 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -338.984379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.984379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.557803 (E_RNA) where: Base-Base interactions energy: -223.528 where: short stacking energy: -96.172 Base-Backbone interact. energy: 0.750 local terms energy: -116.779681 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -465.766081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.766081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.799521 (E_RNA) where: Base-Base interactions energy: -316.436 where: short stacking energy: -139.374 Base-Backbone interact. energy: -0.842 local terms energy: -148.521796 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -442.756613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.756613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.947702 (E_RNA) where: Base-Base interactions energy: -298.181 where: short stacking energy: -134.590 Base-Backbone interact. energy: -0.112 local terms energy: -144.655200 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -417.491860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.491860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.860713 (E_RNA) where: Base-Base interactions energy: -292.154 where: short stacking energy: -132.476 Base-Backbone interact. energy: -0.229 local terms energy: -125.478069 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -410.497783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.497783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.701620 (E_RNA) where: Base-Base interactions energy: -285.108 where: short stacking energy: -119.752 Base-Backbone interact. energy: -0.605 local terms energy: -124.988230 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -396.491074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.491074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.775137 (E_RNA) where: Base-Base interactions energy: -265.023 where: short stacking energy: -118.084 Base-Backbone interact. energy: -0.821 local terms energy: -130.930816 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -388.925510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.925510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.251900 (E_RNA) where: Base-Base interactions energy: -260.922 where: short stacking energy: -115.804 Base-Backbone interact. energy: 1.732 local terms energy: -130.061370 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -359.843470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.843470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.070574 (E_RNA) where: Base-Base interactions energy: -246.104 where: short stacking energy: -112.589 Base-Backbone interact. energy: -0.834 local terms energy: -113.133100 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -23.061 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: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -351.296824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.296824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.692871 (E_RNA) where: Base-Base interactions energy: -250.805 where: short stacking energy: -104.547 Base-Backbone interact. energy: -0.326 local terms energy: -100.562146 where: bonds (distance) C4'-P energy: -9.797 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -29.074 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: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -335.477980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.477980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.042206 (E_RNA) where: Base-Base interactions energy: -220.826 where: short stacking energy: -89.608 Base-Backbone interact. energy: -0.613 local terms energy: -114.602420 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -28.241 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: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -329.692775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.692775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.791896 (E_RNA) where: Base-Base interactions energy: -224.363 where: short stacking energy: -93.107 Base-Backbone interact. energy: -0.209 local terms energy: -106.220071 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -463.821912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.821912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.102706 (E_RNA) where: Base-Base interactions energy: -305.507 where: short stacking energy: -140.686 Base-Backbone interact. energy: -0.508 local terms energy: -158.087804 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -438.331756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.331756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.508696 (E_RNA) where: Base-Base interactions energy: -301.230 where: short stacking energy: -138.465 Base-Backbone interact. energy: -0.122 local terms energy: -137.156891 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -38.686 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: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -413.296979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.296979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.436771 (E_RNA) where: Base-Base interactions energy: -280.471 where: short stacking energy: -112.705 Base-Backbone interact. energy: -0.896 local terms energy: -132.069784 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -28.437 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: 356 Temperature: 1.050000 Total energy: -396.305205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.305205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.571966 (E_RNA) where: Base-Base interactions energy: -261.270 where: short stacking energy: -114.406 Base-Backbone interact. energy: 0.792 local terms energy: -136.094085 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -28.672 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: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -389.875116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.875116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.219593 (E_RNA) where: Base-Base interactions energy: -260.954 where: short stacking energy: -116.056 Base-Backbone interact. energy: -2.109 local terms energy: -127.157030 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -383.004998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.004998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.587220 (E_RNA) where: Base-Base interactions energy: -258.099 where: short stacking energy: -107.860 Base-Backbone interact. energy: 0.232 local terms energy: -125.719945 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -32.563 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: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -380.989593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.989593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.407255 (E_RNA) where: Base-Base interactions energy: -249.882 where: short stacking energy: -106.815 Base-Backbone interact. energy: -0.203 local terms energy: -131.322452 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -32.133 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: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -333.057574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.057574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.303421 (E_RNA) where: Base-Base interactions energy: -231.023 where: short stacking energy: -103.263 Base-Backbone interact. energy: -0.603 local terms energy: -101.677000 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -341.139779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.139779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.279597 (E_RNA) where: Base-Base interactions energy: -235.783 where: short stacking energy: -104.850 Base-Backbone interact. energy: -0.163 local terms energy: -105.334182 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -313.173570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.173570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.316591 (E_RNA) where: Base-Base interactions energy: -222.655 where: short stacking energy: -81.926 Base-Backbone interact. energy: -0.800 local terms energy: -89.861166 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -12.592 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: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -458.483621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.483621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.912847 (E_RNA) where: Base-Base interactions energy: -304.687 where: short stacking energy: -132.392 Base-Backbone interact. energy: -0.625 local terms energy: -153.601158 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -448.731504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.731504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.881646 (E_RNA) where: Base-Base interactions energy: -307.069 where: short stacking energy: -133.547 Base-Backbone interact. energy: -0.225 local terms energy: -141.588284 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -410.798340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.798340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.961605 (E_RNA) where: Base-Base interactions energy: -292.477 where: short stacking energy: -125.312 Base-Backbone interact. energy: -0.267 local terms energy: -118.218071 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -28.136 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: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -371.333516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.333516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.450265 (E_RNA) where: Base-Base interactions energy: -255.553 where: short stacking energy: -111.815 Base-Backbone interact. energy: 1.071 local terms energy: -116.969208 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -33.592 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: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -393.322001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.322001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.762225 (E_RNA) where: Base-Base interactions energy: -266.975 where: short stacking energy: -118.756 Base-Backbone interact. energy: -1.315 local terms energy: -125.472463 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -36.011 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: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -383.880361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.880361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.223543 (E_RNA) where: Base-Base interactions energy: -268.222 where: short stacking energy: -114.127 Base-Backbone interact. energy: -0.420 local terms energy: -115.581364 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -23.968 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: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -382.188639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.188639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.432160 (E_RNA) where: Base-Base interactions energy: -259.309 where: short stacking energy: -103.992 Base-Backbone interact. energy: -0.232 local terms energy: -122.890328 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -347.520158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.520158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.671013 (E_RNA) where: Base-Base interactions energy: -228.637 where: short stacking energy: -92.878 Base-Backbone interact. energy: 0.057 local terms energy: -119.091063 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -336.507052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.507052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.320031 (E_RNA) where: Base-Base interactions energy: -227.304 where: short stacking energy: -102.582 Base-Backbone interact. energy: -0.175 local terms energy: -109.841211 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -25.160 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: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -337.896758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.896758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.955218 (E_RNA) where: Base-Base interactions energy: -232.256 where: short stacking energy: -104.698 Base-Backbone interact. energy: -0.710 local terms energy: -104.988566 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -24.335 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: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -454.291669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.291669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.365522 (E_RNA) where: Base-Base interactions energy: -310.607 where: short stacking energy: -138.701 Base-Backbone interact. energy: -0.283 local terms energy: -143.475193 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -38.406 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: 358 Temperature: 0.950000 Total energy: -450.747418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.747418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.883871 (E_RNA) where: Base-Base interactions energy: -303.260 where: short stacking energy: -135.637 Base-Backbone interact. energy: -0.240 local terms energy: -147.384225 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -427.509773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.509773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.982991 (E_RNA) where: Base-Base interactions energy: -290.730 where: short stacking energy: -127.281 Base-Backbone interact. energy: -1.167 local terms energy: -136.085808 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -393.464404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.464404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.668540 (E_RNA) where: Base-Base interactions energy: -261.273 where: short stacking energy: -113.622 Base-Backbone interact. energy: -0.593 local terms energy: -131.801572 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -384.915193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.915193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.448198 (E_RNA) where: Base-Base interactions energy: -253.241 where: short stacking energy: -121.019 Base-Backbone interact. energy: -0.482 local terms energy: -131.725219 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -399.033128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.033128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.419268 (E_RNA) where: Base-Base interactions energy: -261.390 where: short stacking energy: -114.150 Base-Backbone interact. energy: -0.627 local terms energy: -137.402374 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -375.967194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.967194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.140912 (E_RNA) where: Base-Base interactions energy: -252.152 where: short stacking energy: -122.316 Base-Backbone interact. energy: -0.166 local terms energy: -123.822794 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -362.399183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.399183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.828512 (E_RNA) where: Base-Base interactions energy: -246.529 where: short stacking energy: -93.925 Base-Backbone interact. energy: 0.623 local terms energy: -116.922306 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -24.862 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: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -360.637471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.637471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.065092 (E_RNA) where: Base-Base interactions energy: -244.463 where: short stacking energy: -105.070 Base-Backbone interact. energy: -0.072 local terms energy: -116.530588 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -27.934 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: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -339.804015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.804015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.919648 (E_RNA) where: Base-Base interactions energy: -235.931 where: short stacking energy: -97.850 Base-Backbone interact. energy: -1.391 local terms energy: -102.597507 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -10.240 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -27.910 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: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -456.257033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.257033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.455035 (E_RNA) where: Base-Base interactions energy: -308.744 where: short stacking energy: -142.711 Base-Backbone interact. energy: 0.076 local terms energy: -147.787318 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -40.858 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: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -452.778296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.778296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.061471 (E_RNA) where: Base-Base interactions energy: -307.145 where: short stacking energy: -139.586 Base-Backbone interact. energy: -0.745 local terms energy: -145.171132 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -39.535 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: 359 Temperature: 1.000000 Total energy: -439.630068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.630068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.837827 (E_RNA) where: Base-Base interactions energy: -293.381 where: short stacking energy: -134.309 Base-Backbone interact. energy: -0.759 local terms energy: -145.698133 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -41.203 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: 359 Temperature: 1.050000 Total energy: -403.359755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.359755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.526691 (E_RNA) where: Base-Base interactions energy: -273.403 where: short stacking energy: -122.934 Base-Backbone interact. energy: 0.294 local terms energy: -130.417853 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -380.928839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.928839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.643895 (E_RNA) where: Base-Base interactions energy: -260.669 where: short stacking energy: -122.323 Base-Backbone interact. energy: -0.166 local terms energy: -120.808883 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -387.062962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.062962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.551914 (E_RNA) where: Base-Base interactions energy: -263.616 where: short stacking energy: -127.201 Base-Backbone interact. energy: -1.118 local terms energy: -122.818300 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -29.876 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: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -367.241692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.241692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.410853 (E_RNA) where: Base-Base interactions energy: -252.720 where: short stacking energy: -120.322 Base-Backbone interact. energy: -0.495 local terms energy: -114.195748 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -27.203 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: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -370.778455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.778455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.292519 (E_RNA) where: Base-Base interactions energy: -247.238 where: short stacking energy: -103.081 Base-Backbone interact. energy: -1.163 local terms energy: -122.891066 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -31.694 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: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -352.863907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.863907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.437659 (E_RNA) where: Base-Base interactions energy: -237.208 where: short stacking energy: -91.655 Base-Backbone interact. energy: -0.879 local terms energy: -115.350544 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -25.473 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: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -313.675547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.675547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.814938 (E_RNA) where: Base-Base interactions energy: -215.467 where: short stacking energy: -88.972 Base-Backbone interact. energy: -0.772 local terms energy: -97.575717 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -17.259 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: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -444.723235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.723235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.936103 (E_RNA) where: Base-Base interactions energy: -296.134 where: short stacking energy: -131.864 Base-Backbone interact. energy: -0.775 local terms energy: -148.027236 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -447.793239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.793239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.046272 (E_RNA) where: Base-Base interactions energy: -297.730 where: short stacking energy: -136.361 Base-Backbone interact. energy: -0.017 local terms energy: -150.298565 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -41.694 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: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -438.443262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.443262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.856077 (E_RNA) where: Base-Base interactions energy: -298.604 where: short stacking energy: -131.453 Base-Backbone interact. energy: -1.267 local terms energy: -138.985291 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -38.151 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: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -390.215816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.215816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.414384 (E_RNA) where: Base-Base interactions energy: -261.205 where: short stacking energy: -111.426 Base-Backbone interact. energy: -0.784 local terms energy: -128.424657 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -29.453 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: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -376.809154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.809154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.348807 (E_RNA) where: Base-Base interactions energy: -256.843 where: short stacking energy: -107.471 Base-Backbone interact. energy: -1.098 local terms energy: -119.408055 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -379.170707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.170707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.216546 (E_RNA) where: Base-Base interactions energy: -256.703 where: short stacking energy: -118.128 Base-Backbone interact. energy: -0.103 local terms energy: -122.411129 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -35.130 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: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -362.640614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.640614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.848283 (E_RNA) where: Base-Base interactions energy: -239.054 where: short stacking energy: -109.450 Base-Backbone interact. energy: -1.022 local terms energy: -122.772864 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -358.835769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.835769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.144387 (E_RNA) where: Base-Base interactions energy: -239.157 where: short stacking energy: -101.148 Base-Backbone interact. energy: -1.088 local terms energy: -118.899043 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -319.461266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.461266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.610321 (E_RNA) where: Base-Base interactions energy: -218.860 where: short stacking energy: -92.035 Base-Backbone interact. energy: 0.644 local terms energy: -101.394907 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -19.335 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: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -324.748684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.748684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.173144 (E_RNA) where: Base-Base interactions energy: -218.124 where: short stacking energy: -87.367 Base-Backbone interact. energy: -1.029 local terms energy: -106.020451 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -428.262307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.262307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.302473 (E_RNA) where: Base-Base interactions energy: -289.260 where: short stacking energy: -127.499 Base-Backbone interact. energy: -0.047 local terms energy: -138.995014 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -456.550364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.550364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.678208 (E_RNA) where: Base-Base interactions energy: -311.567 where: short stacking energy: -141.024 Base-Backbone interact. energy: -0.868 local terms energy: -144.243272 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -416.860935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.860935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.026584 (E_RNA) where: Base-Base interactions energy: -271.927 where: short stacking energy: -119.708 Base-Backbone interact. energy: -0.616 local terms energy: -144.484233 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -434.123003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.123003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.345917 (E_RNA) where: Base-Base interactions energy: -290.427 where: short stacking energy: -124.214 Base-Backbone interact. energy: -0.308 local terms energy: -143.611099 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -37.492 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: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -385.364794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.364794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.448663 (E_RNA) where: Base-Base interactions energy: -258.700 where: short stacking energy: -106.625 Base-Backbone interact. energy: -0.847 local terms energy: -125.901305 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -367.772578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.772578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.962522 (E_RNA) where: Base-Base interactions energy: -249.676 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.990 local terms energy: -117.296665 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -22.470 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: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -369.304384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.304384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.476614 (E_RNA) where: Base-Base interactions energy: -240.037 where: short stacking energy: -102.257 Base-Backbone interact. energy: -0.307 local terms energy: -129.132406 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -362.181866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.181866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.218165 (E_RNA) where: Base-Base interactions energy: -246.148 where: short stacking energy: -107.514 Base-Backbone interact. energy: 0.151 local terms energy: -116.221316 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -27.856 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: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -336.989012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.989012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.527610 (E_RNA) where: Base-Base interactions energy: -233.671 where: short stacking energy: -95.753 Base-Backbone interact. energy: -1.884 local terms energy: -101.971781 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -21.030 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -331.021914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.021914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.587857 (E_RNA) where: Base-Base interactions energy: -224.520 where: short stacking energy: -90.178 Base-Backbone interact. energy: -0.721 local terms energy: -106.346707 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -436.414014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.414014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.597732 (E_RNA) where: Base-Base interactions energy: -290.039 where: short stacking energy: -127.636 Base-Backbone interact. energy: 0.835 local terms energy: -147.394158 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -33.924 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: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -448.297382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.297382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.377349 (E_RNA) where: Base-Base interactions energy: -298.152 where: short stacking energy: -135.854 Base-Backbone interact. energy: -0.091 local terms energy: -150.134323 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -38.319 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: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -424.023659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.023659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.120264 (E_RNA) where: Base-Base interactions energy: -282.805 where: short stacking energy: -123.796 Base-Backbone interact. energy: -0.486 local terms energy: -140.829219 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -405.199897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.199897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.439845 (E_RNA) where: Base-Base interactions energy: -255.925 where: short stacking energy: -114.656 Base-Backbone interact. energy: -0.228 local terms energy: -149.286980 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -401.921119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.921119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.271669 (E_RNA) where: Base-Base interactions energy: -266.669 where: short stacking energy: -123.265 Base-Backbone interact. energy: -0.102 local terms energy: -135.500554 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -35.453 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: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -372.718678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.718678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.910568 (E_RNA) where: Base-Base interactions energy: -244.367 where: short stacking energy: -108.281 Base-Backbone interact. energy: -0.325 local terms energy: -128.218330 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -373.003858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.003858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.217979 (E_RNA) where: Base-Base interactions energy: -248.433 where: short stacking energy: -105.645 Base-Backbone interact. energy: -0.253 local terms energy: -124.531955 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -25.604 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: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -372.874141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.874141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.076422 (E_RNA) where: Base-Base interactions energy: -257.840 where: short stacking energy: -110.746 Base-Backbone interact. energy: 0.708 local terms energy: -115.945098 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -355.398980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.398980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.736278 (E_RNA) where: Base-Base interactions energy: -238.881 where: short stacking energy: -108.986 Base-Backbone interact. energy: -1.278 local terms energy: -115.577417 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -35.243 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: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -323.355160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.355160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.916187 (E_RNA) where: Base-Base interactions energy: -214.791 where: short stacking energy: -95.873 Base-Backbone interact. energy: -0.315 local terms energy: -108.810596 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -436.295467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.295467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.311876 (E_RNA) where: Base-Base interactions energy: -288.543 where: short stacking energy: -134.324 Base-Backbone interact. energy: -1.168 local terms energy: -146.601317 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -445.595649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.595649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.067792 (E_RNA) where: Base-Base interactions energy: -293.925 where: short stacking energy: -131.346 Base-Backbone interact. energy: -1.122 local terms energy: -151.021060 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -416.282326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.282326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.884682 (E_RNA) where: Base-Base interactions energy: -287.327 where: short stacking energy: -124.127 Base-Backbone interact. energy: -0.811 local terms energy: -128.746805 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -35.302 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: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -417.057328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.057328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.243932 (E_RNA) where: Base-Base interactions energy: -284.381 where: short stacking energy: -124.484 Base-Backbone interact. energy: -0.837 local terms energy: -132.025283 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -401.094877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.094877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.321497 (E_RNA) where: Base-Base interactions energy: -258.892 where: short stacking energy: -115.488 Base-Backbone interact. energy: 0.059 local terms energy: -142.489083 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -370.191439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.191439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.304095 (E_RNA) where: Base-Base interactions energy: -242.654 where: short stacking energy: -114.788 Base-Backbone interact. energy: -0.430 local terms energy: -127.220258 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -375.631375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.631375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.808638 (E_RNA) where: Base-Base interactions energy: -259.255 where: short stacking energy: -102.491 Base-Backbone interact. energy: -0.512 local terms energy: -116.041959 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -352.844197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.844197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.277158 (E_RNA) where: Base-Base interactions energy: -233.167 where: short stacking energy: -99.299 Base-Backbone interact. energy: -0.420 local terms energy: -119.690963 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -340.735901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.735901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.806221 (E_RNA) where: Base-Base interactions energy: -225.513 where: short stacking energy: -85.011 Base-Backbone interact. energy: -0.258 local terms energy: -115.035529 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -21.725 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: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -295.212399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.212399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.257305 (E_RNA) where: Base-Base interactions energy: -187.848 where: short stacking energy: -85.300 Base-Backbone interact. energy: -0.216 local terms energy: -108.193212 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -446.304089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.304089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.634902 (E_RNA) where: Base-Base interactions energy: -297.438 where: short stacking energy: -135.394 Base-Backbone interact. energy: -0.166 local terms energy: -149.031645 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -40.252 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: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -427.221319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.221319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.392763 (E_RNA) where: Base-Base interactions energy: -294.603 where: short stacking energy: -126.024 Base-Backbone interact. energy: -0.196 local terms energy: -132.594005 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -433.045029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.045029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.313437 (E_RNA) where: Base-Base interactions energy: -292.731 where: short stacking energy: -135.576 Base-Backbone interact. energy: -0.141 local terms energy: -140.442001 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -34.120 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: 364 Temperature: 1.050000 Total energy: -412.969155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.969155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.143680 (E_RNA) where: Base-Base interactions energy: -271.414 where: short stacking energy: -124.989 Base-Backbone interact. energy: -0.538 local terms energy: -141.190792 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -34.333 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: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -394.716010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.716010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.914130 (E_RNA) where: Base-Base interactions energy: -263.481 where: short stacking energy: -125.869 Base-Backbone interact. energy: 0.200 local terms energy: -131.633457 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -35.673 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: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -388.750201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.750201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.890941 (E_RNA) where: Base-Base interactions energy: -266.152 where: short stacking energy: -111.866 Base-Backbone interact. energy: -1.097 local terms energy: -121.642669 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -365.816300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.816300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.883107 (E_RNA) where: Base-Base interactions energy: -243.709 where: short stacking energy: -115.380 Base-Backbone interact. energy: -0.188 local terms energy: -121.985942 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -29.785 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: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -341.466149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.466149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.703565 (E_RNA) where: Base-Base interactions energy: -238.418 where: short stacking energy: -97.021 Base-Backbone interact. energy: -0.299 local terms energy: -102.985973 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -356.721443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.721443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.075651 (E_RNA) where: Base-Base interactions energy: -245.112 where: short stacking energy: -107.396 Base-Backbone interact. energy: -0.727 local terms energy: -111.237039 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -289.308428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.308428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.993011 (E_RNA) where: Base-Base interactions energy: -188.851 where: short stacking energy: -77.987 Base-Backbone interact. energy: -1.698 local terms energy: -100.444354 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -20.642 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -440.744392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.744392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.777419 (E_RNA) where: Base-Base interactions energy: -297.507 where: short stacking energy: -133.953 Base-Backbone interact. energy: -0.216 local terms energy: -143.054679 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -37.816 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: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -432.249613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.249613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.391031 (E_RNA) where: Base-Base interactions energy: -303.430 where: short stacking energy: -132.604 Base-Backbone interact. energy: -0.316 local terms energy: -128.645532 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -42.352 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: 365 Temperature: 1.000000 Total energy: -408.744633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.744633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.892660 (E_RNA) where: Base-Base interactions energy: -264.639 where: short stacking energy: -116.928 Base-Backbone interact. energy: -0.259 local terms energy: -143.994221 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -36.987 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: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -416.436207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.436207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.620760 (E_RNA) where: Base-Base interactions energy: -282.675 where: short stacking energy: -117.457 Base-Backbone interact. energy: -0.650 local terms energy: -133.295851 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -379.583854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.583854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.649455 (E_RNA) where: Base-Base interactions energy: -258.403 where: short stacking energy: -117.320 Base-Backbone interact. energy: -0.282 local terms energy: -120.964337 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -378.528072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.528072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.879925 (E_RNA) where: Base-Base interactions energy: -251.942 where: short stacking energy: -114.278 Base-Backbone interact. energy: -0.473 local terms energy: -126.464064 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -31.504 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: 365 Temperature: 1.200000 Total energy: -375.815862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.815862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.030331 (E_RNA) where: Base-Base interactions energy: -250.100 where: short stacking energy: -113.954 Base-Backbone interact. energy: -0.294 local terms energy: -125.636367 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -31.963 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: 365 Temperature: 1.250000 Total energy: -363.790740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.790740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.647761 (E_RNA) where: Base-Base interactions energy: -254.498 where: short stacking energy: -111.664 Base-Backbone interact. energy: -0.308 local terms energy: -109.842353 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -348.948737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.948737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.128011 (E_RNA) where: Base-Base interactions energy: -234.391 where: short stacking energy: -99.687 Base-Backbone interact. energy: -0.303 local terms energy: -114.433232 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -23.364 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: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -304.951982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.951982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.477921 (E_RNA) where: Base-Base interactions energy: -210.862 where: short stacking energy: -82.276 Base-Backbone interact. energy: -1.081 local terms energy: -93.535543 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -440.953097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.953097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.253110 (E_RNA) where: Base-Base interactions energy: -294.043 where: short stacking energy: -124.701 Base-Backbone interact. energy: -0.013 local terms energy: -147.196218 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -449.211924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.211924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.876732 (E_RNA) where: Base-Base interactions energy: -298.342 where: short stacking energy: -130.580 Base-Backbone interact. energy: 1.173 local terms energy: -152.708114 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -406.250214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.250214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.746659 (E_RNA) where: Base-Base interactions energy: -267.141 where: short stacking energy: -124.895 Base-Backbone interact. energy: -1.410 local terms energy: -138.195457 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -410.457579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.457579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.861824 (E_RNA) where: Base-Base interactions energy: -279.549 where: short stacking energy: -123.006 Base-Backbone interact. energy: -0.199 local terms energy: -131.113573 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -31.993 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: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -391.282220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.282220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.521177 (E_RNA) where: Base-Base interactions energy: -261.386 where: short stacking energy: -115.745 Base-Backbone interact. energy: -0.063 local terms energy: -130.072325 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -367.626072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.626072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.446533 (E_RNA) where: Base-Base interactions energy: -251.738 where: short stacking energy: -115.714 Base-Backbone interact. energy: 0.116 local terms energy: -116.824064 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -23.565 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: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -368.098540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.098540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.195849 (E_RNA) where: Base-Base interactions energy: -248.667 where: short stacking energy: -100.448 Base-Backbone interact. energy: 3.035 local terms energy: -122.564464 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -26.992 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: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -372.401395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.401395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.657197 (E_RNA) where: Base-Base interactions energy: -243.896 where: short stacking energy: -104.652 Base-Backbone interact. energy: -0.442 local terms energy: -128.319260 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -331.487530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.487530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.689867 (E_RNA) where: Base-Base interactions energy: -222.910 where: short stacking energy: -90.617 Base-Backbone interact. energy: -0.723 local terms energy: -108.056366 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -21.794 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: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -348.236297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.236297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.312581 (E_RNA) where: Base-Base interactions energy: -235.570 where: short stacking energy: -108.697 Base-Backbone interact. energy: -1.873 local terms energy: -110.869617 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -25.266 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: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -439.051786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.051786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.682263 (E_RNA) where: Base-Base interactions energy: -296.823 where: short stacking energy: -132.998 Base-Backbone interact. energy: -0.003 local terms energy: -142.856351 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -35.115 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: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -440.402521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.402521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.771739 (E_RNA) where: Base-Base interactions energy: -300.468 where: short stacking energy: -128.577 Base-Backbone interact. energy: -0.574 local terms energy: -139.729533 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -439.468146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.468146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.506090 (E_RNA) where: Base-Base interactions energy: -303.621 where: short stacking energy: -122.271 Base-Backbone interact. energy: -0.526 local terms energy: -135.359278 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -415.133101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.133101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.295941 (E_RNA) where: Base-Base interactions energy: -283.785 where: short stacking energy: -126.513 Base-Backbone interact. energy: -0.209 local terms energy: -131.301829 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -389.095836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.095836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.823873 (E_RNA) where: Base-Base interactions energy: -266.809 where: short stacking energy: -123.452 Base-Backbone interact. energy: -0.136 local terms energy: -122.879453 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -357.081656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.081656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.117067 (E_RNA) where: Base-Base interactions energy: -247.144 where: short stacking energy: -107.604 Base-Backbone interact. energy: -0.982 local terms energy: -108.991946 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -20.768 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: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -354.279505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.279505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.636766 (E_RNA) where: Base-Base interactions energy: -228.310 where: short stacking energy: -103.903 Base-Backbone interact. energy: 3.284 local terms energy: -129.611292 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -31.654 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: 367 Temperature: 1.250000 Total energy: -346.394348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.394348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.497953 (E_RNA) where: Base-Base interactions energy: -229.911 where: short stacking energy: -98.246 Base-Backbone interact. energy: -0.297 local terms energy: -116.290045 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -18.116 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: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -340.606377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.606377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.424944 (E_RNA) where: Base-Base interactions energy: -232.883 where: short stacking energy: -97.803 Base-Backbone interact. energy: 0.789 local terms energy: -109.330468 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -23.602 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: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -324.640331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.640331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.805001 (E_RNA) where: Base-Base interactions energy: -216.482 where: short stacking energy: -88.024 Base-Backbone interact. energy: -0.392 local terms energy: -107.931118 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -443.284359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.284359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.578457 (E_RNA) where: Base-Base interactions energy: -313.211 where: short stacking energy: -134.105 Base-Backbone interact. energy: -0.851 local terms energy: -129.517067 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -450.267563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.267563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.278339 (E_RNA) where: Base-Base interactions energy: -303.718 where: short stacking energy: -132.699 Base-Backbone interact. energy: -0.590 local terms energy: -145.969546 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.011 (S_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: 368 Temperature: 1.000000 Total energy: -425.799320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.799320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.907560 (E_RNA) where: Base-Base interactions energy: -287.041 where: short stacking energy: -131.473 Base-Backbone interact. energy: -0.399 local terms energy: -138.467125 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -37.759 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: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -419.814529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.814529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.412037 (E_RNA) where: Base-Base interactions energy: -288.374 where: short stacking energy: -142.028 Base-Backbone interact. energy: 0.119 local terms energy: -132.157497 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -38.727 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: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -403.293618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.293618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.384202 (E_RNA) where: Base-Base interactions energy: -271.256 where: short stacking energy: -110.501 Base-Backbone interact. energy: -1.735 local terms energy: -130.393194 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -372.034991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.034991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.170603 (E_RNA) where: Base-Base interactions energy: -241.742 where: short stacking energy: -107.386 Base-Backbone interact. energy: -0.263 local terms energy: -130.166384 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -28.026 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: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -351.208769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.208769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.375209 (E_RNA) where: Base-Base interactions energy: -243.177 where: short stacking energy: -108.769 Base-Backbone interact. energy: -0.112 local terms energy: -108.086331 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -20.484 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: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -376.148956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.148956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.690116 (E_RNA) where: Base-Base interactions energy: -254.622 where: short stacking energy: -107.608 Base-Backbone interact. energy: -0.173 local terms energy: -121.895216 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -346.101542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.101542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.148712 (E_RNA) where: Base-Base interactions energy: -235.406 where: short stacking energy: -101.676 Base-Backbone interact. energy: -0.695 local terms energy: -110.047861 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -23.571 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: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -334.551337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.551337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.558065 (E_RNA) where: Base-Base interactions energy: -223.251 where: short stacking energy: -94.569 Base-Backbone interact. energy: -0.743 local terms energy: -110.563536 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -20.202 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: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -432.173662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.173662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.375197 (E_RNA) where: Base-Base interactions energy: -287.932 where: short stacking energy: -128.619 Base-Backbone interact. energy: -0.611 local terms energy: -143.832710 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -450.191915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.191915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.443081 (E_RNA) where: Base-Base interactions energy: -300.922 where: short stacking energy: -140.327 Base-Backbone interact. energy: -0.201 local terms energy: -149.319759 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -38.453 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: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -432.712477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.712477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.761293 (E_RNA) where: Base-Base interactions energy: -288.661 where: short stacking energy: -127.033 Base-Backbone interact. energy: -0.353 local terms energy: -143.746673 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -416.740851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.740851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.128844 (E_RNA) where: Base-Base interactions energy: -280.135 where: short stacking energy: -130.390 Base-Backbone interact. energy: 0.473 local terms energy: -137.467319 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -407.515754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.515754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.976482 (E_RNA) where: Base-Base interactions energy: -279.716 where: short stacking energy: -121.063 Base-Backbone interact. energy: 0.752 local terms energy: -129.012941 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -356.779541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.779541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.976519 (E_RNA) where: Base-Base interactions energy: -224.366 where: short stacking energy: -97.659 Base-Backbone interact. energy: -1.414 local terms energy: -131.195911 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -354.736765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.736765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.870096 (E_RNA) where: Base-Base interactions energy: -232.900 where: short stacking energy: -98.279 Base-Backbone interact. energy: -0.302 local terms energy: -121.668197 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -24.316 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -366.789638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.789638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.059044 (E_RNA) where: Base-Base interactions energy: -251.750 where: short stacking energy: -99.044 Base-Backbone interact. energy: -1.752 local terms energy: -113.556509 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -22.550 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: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -345.079502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.079502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.284661 (E_RNA) where: Base-Base interactions energy: -239.271 where: short stacking energy: -94.841 Base-Backbone interact. energy: -1.463 local terms energy: -104.550927 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -23.887 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: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -321.605664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.605664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.733640 (E_RNA) where: Base-Base interactions energy: -206.406 where: short stacking energy: -91.887 Base-Backbone interact. energy: -0.006 local terms energy: -116.322290 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -453.558079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.558079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.673393 (E_RNA) where: Base-Base interactions energy: -307.012 where: short stacking energy: -143.251 Base-Backbone interact. energy: -0.699 local terms energy: -145.962793 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -427.672144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.672144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.773038 (E_RNA) where: Base-Base interactions energy: -281.003 where: short stacking energy: -129.474 Base-Backbone interact. energy: -0.191 local terms energy: -146.579160 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -34.477 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: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -426.571568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.571568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.586742 (E_RNA) where: Base-Base interactions energy: -297.758 where: short stacking energy: -134.658 Base-Backbone interact. energy: -0.439 local terms energy: -128.390462 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -410.179169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.179169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.285650 (E_RNA) where: Base-Base interactions energy: -274.909 where: short stacking energy: -118.017 Base-Backbone interact. energy: 3.360 local terms energy: -138.736885 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -382.386369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.386369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.632109 (E_RNA) where: Base-Base interactions energy: -259.725 where: short stacking energy: -110.533 Base-Backbone interact. energy: 0.603 local terms energy: -123.509987 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -26.663 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: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -363.497074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.497074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.723963 (E_RNA) where: Base-Base interactions energy: -245.239 where: short stacking energy: -112.133 Base-Backbone interact. energy: -0.504 local terms energy: -117.980753 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -27.268 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -345.294910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.294910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.609522 (E_RNA) where: Base-Base interactions energy: -230.744 where: short stacking energy: -90.732 Base-Backbone interact. energy: 0.132 local terms energy: -114.996798 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -361.718287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.718287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.097711 (E_RNA) where: Base-Base interactions energy: -250.247 where: short stacking energy: -104.962 Base-Backbone interact. energy: 1.262 local terms energy: -113.111956 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -30.288 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: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -345.354236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.354236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.941154 (E_RNA) where: Base-Base interactions energy: -238.240 where: short stacking energy: -108.564 Base-Backbone interact. energy: -0.130 local terms energy: -107.570347 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -22.555 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: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -342.859305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.859305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.956253 (E_RNA) where: Base-Base interactions energy: -226.345 where: short stacking energy: -89.240 Base-Backbone interact. energy: -0.326 local terms energy: -116.285202 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -23.523 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: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -457.503044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.503044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.029791 (E_RNA) where: Base-Base interactions energy: -310.136 where: short stacking energy: -145.787 Base-Backbone interact. energy: -0.115 local terms energy: -147.778762 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -42.540 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: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -462.201689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.201689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.489334 (E_RNA) where: Base-Base interactions energy: -312.531 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.333 local terms energy: -149.624802 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -431.905519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.905519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.935918 (E_RNA) where: Base-Base interactions energy: -284.722 where: short stacking energy: -126.785 Base-Backbone interact. energy: -0.014 local terms energy: -147.199308 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -37.969 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: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -428.871085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.871085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.118566 (E_RNA) where: Base-Base interactions energy: -287.803 where: short stacking energy: -125.818 Base-Backbone interact. energy: 1.903 local terms energy: -143.217974 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -380.297801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.297801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.318689 (E_RNA) where: Base-Base interactions energy: -250.331 where: short stacking energy: -110.239 Base-Backbone interact. energy: -0.051 local terms energy: -129.936603 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -31.138 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: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -366.635298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.635298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.678019 (E_RNA) where: Base-Base interactions energy: -250.331 where: short stacking energy: -101.813 Base-Backbone interact. energy: -0.854 local terms energy: -115.492741 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -27.108 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: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -368.754081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.754081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.822391 (E_RNA) where: Base-Base interactions energy: -262.309 where: short stacking energy: -116.694 Base-Backbone interact. energy: -0.303 local terms energy: -106.210321 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -23.490 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: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -371.579197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.579197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.051073 (E_RNA) where: Base-Base interactions energy: -246.283 where: short stacking energy: -97.408 Base-Backbone interact. energy: -0.219 local terms energy: -125.549156 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -328.417816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.417816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.534322 (E_RNA) where: Base-Base interactions energy: -228.465 where: short stacking energy: -102.330 Base-Backbone interact. energy: -1.115 local terms energy: -98.954310 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -21.968 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: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -322.666431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.666431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.570526 (E_RNA) where: Base-Base interactions energy: -213.114 where: short stacking energy: -84.832 Base-Backbone interact. energy: -0.911 local terms energy: -110.545380 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -22.653 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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -455.759647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.759647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.124902 (E_RNA) where: Base-Base interactions energy: -302.176 where: short stacking energy: -127.401 Base-Backbone interact. energy: 0.263 local terms energy: -154.212476 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -39.464 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: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -435.797880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.797880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.907743 (E_RNA) where: Base-Base interactions energy: -285.382 where: short stacking energy: -128.874 Base-Backbone interact. energy: 0.087 local terms energy: -150.612909 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -40.646 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: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -434.813120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.813120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.897525 (E_RNA) where: Base-Base interactions energy: -296.556 where: short stacking energy: -123.395 Base-Backbone interact. energy: -1.284 local terms energy: -137.057054 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -411.280944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.280944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.471100 (E_RNA) where: Base-Base interactions energy: -278.362 where: short stacking energy: -119.155 Base-Backbone interact. energy: -0.072 local terms energy: -133.037209 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -34.987 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: 372 Temperature: 1.100000 Total energy: -379.434403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.434403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.589075 (E_RNA) where: Base-Base interactions energy: -248.466 where: short stacking energy: -103.191 Base-Backbone interact. energy: -1.724 local terms energy: -129.399363 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -30.151 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: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -386.836473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.836473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.036682 (E_RNA) where: Base-Base interactions energy: -259.888 where: short stacking energy: -113.312 Base-Backbone interact. energy: -0.273 local terms energy: -126.875640 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -363.110418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.110418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.352350 (E_RNA) where: Base-Base interactions energy: -249.167 where: short stacking energy: -113.495 Base-Backbone interact. energy: 2.330 local terms energy: -116.515430 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -355.112238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.112238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.237403 (E_RNA) where: Base-Base interactions energy: -245.704 where: short stacking energy: -106.780 Base-Backbone interact. energy: -0.155 local terms energy: -109.378747 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -23.392 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: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -333.539309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.539309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.651097 (E_RNA) where: Base-Base interactions energy: -228.593 where: short stacking energy: -91.665 Base-Backbone interact. energy: -0.205 local terms energy: -104.853087 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -19.179 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: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -330.641909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.641909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.869286 (E_RNA) where: Base-Base interactions energy: -226.299 where: short stacking energy: -100.547 Base-Backbone interact. energy: -0.332 local terms energy: -104.238103 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -457.024837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.024837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.382133 (E_RNA) where: Base-Base interactions energy: -308.662 where: short stacking energy: -135.375 Base-Backbone interact. energy: -0.518 local terms energy: -148.201732 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -40.146 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: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -442.161970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.161970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.538172 (E_RNA) where: Base-Base interactions energy: -293.777 where: short stacking energy: -137.003 Base-Backbone interact. energy: -0.820 local terms energy: -147.941589 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -41.387 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: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -436.190466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.190466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.421239 (E_RNA) where: Base-Base interactions energy: -288.964 where: short stacking energy: -134.417 Base-Backbone interact. energy: 0.482 local terms energy: -147.939664 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -41.521 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: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -398.633020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.633020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.895657 (E_RNA) where: Base-Base interactions energy: -268.782 where: short stacking energy: -119.648 Base-Backbone interact. energy: -1.567 local terms energy: -128.547206 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -380.139452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.139452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.187885 (E_RNA) where: Base-Base interactions energy: -244.371 where: short stacking energy: -105.017 Base-Backbone interact. energy: -0.382 local terms energy: -135.434767 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -376.022464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.022464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.230647 (E_RNA) where: Base-Base interactions energy: -250.440 where: short stacking energy: -102.899 Base-Backbone interact. energy: -1.795 local terms energy: -123.995800 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -29.944 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: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -372.324117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.324117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.349360 (E_RNA) where: Base-Base interactions energy: -248.433 where: short stacking energy: -107.900 Base-Backbone interact. energy: -0.320 local terms energy: -123.596476 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -27.040 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: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -363.586211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.586211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.797642 (E_RNA) where: Base-Base interactions energy: -249.201 where: short stacking energy: -106.540 Base-Backbone interact. energy: -0.362 local terms energy: -114.234642 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -346.330970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.330970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.492103 (E_RNA) where: Base-Base interactions energy: -226.005 where: short stacking energy: -93.870 Base-Backbone interact. energy: -0.348 local terms energy: -120.139902 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -320.091127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.091127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.511868 (E_RNA) where: Base-Base interactions energy: -214.176 where: short stacking energy: -100.125 Base-Backbone interact. energy: -0.201 local terms energy: -106.134790 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -28.212 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: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -450.012048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.012048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.509985 (E_RNA) where: Base-Base interactions energy: -298.200 where: short stacking energy: -137.726 Base-Backbone interact. energy: -0.081 local terms energy: -152.229416 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -435.735476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.735476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.833199 (E_RNA) where: Base-Base interactions energy: -291.981 where: short stacking energy: -134.473 Base-Backbone interact. energy: -0.158 local terms energy: -143.694129 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -403.258685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.258685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.417789 (E_RNA) where: Base-Base interactions energy: -258.245 where: short stacking energy: -123.852 Base-Backbone interact. energy: 0.592 local terms energy: -145.764891 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -404.470946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.470946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.105587 (E_RNA) where: Base-Base interactions energy: -271.773 where: short stacking energy: -122.986 Base-Backbone interact. energy: -1.105 local terms energy: -132.227460 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -393.019290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.019290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.335930 (E_RNA) where: Base-Base interactions energy: -256.363 where: short stacking energy: -103.834 Base-Backbone interact. energy: -0.462 local terms energy: -136.511293 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -29.865 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: 374 Temperature: 1.150000 Total energy: -390.878072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.878072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.067214 (E_RNA) where: Base-Base interactions energy: -262.682 where: short stacking energy: -113.991 Base-Backbone interact. energy: 0.101 local terms energy: -128.485910 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -377.826643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.826643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.859352 (E_RNA) where: Base-Base interactions energy: -248.082 where: short stacking energy: -101.443 Base-Backbone interact. energy: -0.678 local terms energy: -129.098572 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -31.148 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: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -357.542191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.542191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.649596 (E_RNA) where: Base-Base interactions energy: -243.448 where: short stacking energy: -93.659 Base-Backbone interact. energy: -0.676 local terms energy: -113.525339 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -21.089 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: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -344.311429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.311429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.570709 (E_RNA) where: Base-Base interactions energy: -224.905 where: short stacking energy: -85.456 Base-Backbone interact. energy: -0.641 local terms energy: -119.024927 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -28.060 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: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -327.116054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.116054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.260020 (E_RNA) where: Base-Base interactions energy: -228.333 where: short stacking energy: -96.187 Base-Backbone interact. energy: -0.042 local terms energy: -98.884742 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -20.812 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -458.722199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.722199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.002041 (E_RNA) where: Base-Base interactions energy: -303.650 where: short stacking energy: -133.702 Base-Backbone interact. energy: -0.763 local terms energy: -154.588667 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -43.352 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: 375 Temperature: 0.950000 Total energy: -430.594766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.594766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.858460 (E_RNA) where: Base-Base interactions energy: -289.434 where: short stacking energy: -132.042 Base-Backbone interact. energy: 0.550 local terms energy: -141.974877 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -36.500 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: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -420.324249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.324249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.049820 (E_RNA) where: Base-Base interactions energy: -281.885 where: short stacking energy: -134.458 Base-Backbone interact. energy: -0.527 local terms energy: -138.638756 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -408.543650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.543650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.559670 (E_RNA) where: Base-Base interactions energy: -279.480 where: short stacking energy: -117.982 Base-Backbone interact. energy: -1.209 local terms energy: -127.870840 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -388.243405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.243405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.282799 (E_RNA) where: Base-Base interactions energy: -279.874 where: short stacking energy: -124.365 Base-Backbone interact. energy: -2.552 local terms energy: -105.856999 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -28.219 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: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -386.831111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.831111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.102819 (E_RNA) where: Base-Base interactions energy: -254.466 where: short stacking energy: -107.063 Base-Backbone interact. energy: -0.073 local terms energy: -132.564022 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -32.611 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: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -361.330569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.330569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.535079 (E_RNA) where: Base-Base interactions energy: -237.832 where: short stacking energy: -100.694 Base-Backbone interact. energy: -1.064 local terms energy: -122.639134 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -338.366252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.366252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.554510 (E_RNA) where: Base-Base interactions energy: -230.969 where: short stacking energy: -94.035 Base-Backbone interact. energy: 0.959 local terms energy: -108.544374 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -338.158529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.158529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.340846 (E_RNA) where: Base-Base interactions energy: -227.473 where: short stacking energy: -92.102 Base-Backbone interact. energy: -0.280 local terms energy: -110.588158 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -22.649 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: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -333.106319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.106319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.377136 (E_RNA) where: Base-Base interactions energy: -226.450 where: short stacking energy: -91.437 Base-Backbone interact. energy: -1.320 local terms energy: -105.606402 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -439.037543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.037543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.253410 (E_RNA) where: Base-Base interactions energy: -286.512 where: short stacking energy: -133.283 Base-Backbone interact. energy: -0.768 local terms energy: -151.973416 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -38.610 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: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -441.741388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.741388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.935857 (E_RNA) where: Base-Base interactions energy: -298.141 where: short stacking energy: -125.084 Base-Backbone interact. energy: -0.232 local terms energy: -143.563110 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -31.912 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: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -424.959937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.959937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.990497 (E_RNA) where: Base-Base interactions energy: -282.391 where: short stacking energy: -116.745 Base-Backbone interact. energy: -0.243 local terms energy: -142.356929 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -38.667 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: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -406.567616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.567616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.774805 (E_RNA) where: Base-Base interactions energy: -272.067 where: short stacking energy: -113.056 Base-Backbone interact. energy: -0.860 local terms energy: -133.847779 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -30.061 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: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -374.038603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.038603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.142898 (E_RNA) where: Base-Base interactions energy: -254.026 where: short stacking energy: -106.491 Base-Backbone interact. energy: -0.023 local terms energy: -120.093541 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -378.986628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.986628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.116061 (E_RNA) where: Base-Base interactions energy: -250.064 where: short stacking energy: -109.259 Base-Backbone interact. energy: -1.643 local terms energy: -127.408912 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -372.707134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.707134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.132593 (E_RNA) where: Base-Base interactions energy: -259.561 where: short stacking energy: -118.826 Base-Backbone interact. energy: -0.348 local terms energy: -113.223551 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -340.315992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.315992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.344885 (E_RNA) where: Base-Base interactions energy: -223.311 where: short stacking energy: -91.233 Base-Backbone interact. energy: -0.502 local terms energy: -116.531472 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -13.298 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -350.029596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.029596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.254289 (E_RNA) where: Base-Base interactions energy: -229.403 where: short stacking energy: -94.873 Base-Backbone interact. energy: -0.307 local terms energy: -120.544346 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -29.629 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: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -338.991051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.991051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.030588 (E_RNA) where: Base-Base interactions energy: -227.064 where: short stacking energy: -102.201 Base-Backbone interact. energy: -0.737 local terms energy: -111.229326 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -464.539074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.539074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.804236 (E_RNA) where: Base-Base interactions energy: -306.638 where: short stacking energy: -143.026 Base-Backbone interact. energy: -1.471 local terms energy: -156.695207 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -40.745 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: 377 Temperature: 0.950000 Total energy: -434.749956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.749956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.991898 (E_RNA) where: Base-Base interactions energy: -285.282 where: short stacking energy: -136.210 Base-Backbone interact. energy: -0.112 local terms energy: -149.597714 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -38.895 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: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -425.367030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.367030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.563768 (E_RNA) where: Base-Base interactions energy: -283.739 where: short stacking energy: -132.303 Base-Backbone interact. energy: -0.074 local terms energy: -141.751415 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -381.790934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.790934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.941498 (E_RNA) where: Base-Base interactions energy: -258.146 where: short stacking energy: -113.191 Base-Backbone interact. energy: -0.079 local terms energy: -123.715978 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -404.884490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.884490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.048030 (E_RNA) where: Base-Base interactions energy: -283.322 where: short stacking energy: -110.112 Base-Backbone interact. energy: -0.661 local terms energy: -121.064168 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -363.927785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.927785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.036470 (E_RNA) where: Base-Base interactions energy: -250.562 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.173 local terms energy: -113.301561 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -25.329 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: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -380.631407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.631407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.932920 (E_RNA) where: Base-Base interactions energy: -267.340 where: short stacking energy: -111.448 Base-Backbone interact. energy: -1.208 local terms energy: -112.385230 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -30.428 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: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -343.311702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.311702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.401474 (E_RNA) where: Base-Base interactions energy: -228.259 where: short stacking energy: -88.313 Base-Backbone interact. energy: -0.571 local terms energy: -114.572186 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -336.039765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.039765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.209240 (E_RNA) where: Base-Base interactions energy: -241.516 where: short stacking energy: -94.904 Base-Backbone interact. energy: 0.258 local terms energy: -94.950900 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -25.765 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: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -328.734544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.734544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.188982 (E_RNA) where: Base-Base interactions energy: -224.974 where: short stacking energy: -97.521 Base-Backbone interact. energy: -0.458 local terms energy: -103.756680 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -24.688 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: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -453.895616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.895616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.931647 (E_RNA) where: Base-Base interactions energy: -300.972 where: short stacking energy: -126.436 Base-Backbone interact. energy: -0.136 local terms energy: -152.822917 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -437.687462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.687462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.880823 (E_RNA) where: Base-Base interactions energy: -298.372 where: short stacking energy: -131.706 Base-Backbone interact. energy: -0.287 local terms energy: -139.220882 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -35.067 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: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -423.894691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.894691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.979917 (E_RNA) where: Base-Base interactions energy: -287.629 where: short stacking energy: -129.031 Base-Backbone interact. energy: -0.887 local terms energy: -135.463719 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -32.440 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: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -371.614814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.614814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.701130 (E_RNA) where: Base-Base interactions energy: -245.465 where: short stacking energy: -104.420 Base-Backbone interact. energy: -1.161 local terms energy: -125.075298 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -25.475 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: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -419.009616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.009616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.166518 (E_RNA) where: Base-Base interactions energy: -291.164 where: short stacking energy: -116.294 Base-Backbone interact. energy: -0.429 local terms energy: -127.573813 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -30.862 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: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -380.086861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.086861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.293231 (E_RNA) where: Base-Base interactions energy: -254.768 where: short stacking energy: -112.312 Base-Backbone interact. energy: -0.070 local terms energy: -125.455879 where: bonds (distance) C4'-P energy: -10.102 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -35.846 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: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -357.838721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.838721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.126609 (E_RNA) where: Base-Base interactions energy: -239.163 where: short stacking energy: -102.047 Base-Backbone interact. energy: -0.199 local terms energy: -118.764729 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -28.084 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: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -334.053859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.053859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.469526 (E_RNA) where: Base-Base interactions energy: -224.806 where: short stacking energy: -91.673 Base-Backbone interact. energy: 2.096 local terms energy: -111.759305 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -330.714652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.714652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.124028 (E_RNA) where: Base-Base interactions energy: -214.550 where: short stacking energy: -99.075 Base-Backbone interact. energy: -0.333 local terms energy: -116.241815 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -22.152 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: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -321.964229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.964229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.101866 (E_RNA) where: Base-Base interactions energy: -216.026 where: short stacking energy: -90.566 Base-Backbone interact. energy: -0.132 local terms energy: -105.943722 where: bonds (distance) C4'-P energy: -7.033 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -25.941 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: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -459.091584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.091584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.179650 (E_RNA) where: Base-Base interactions energy: -307.158 where: short stacking energy: -138.411 Base-Backbone interact. energy: -0.284 local terms energy: -151.738253 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -431.166929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.166929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.347348 (E_RNA) where: Base-Base interactions energy: -285.874 where: short stacking energy: -130.120 Base-Backbone interact. energy: 0.191 local terms energy: -145.664432 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -435.778449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.778449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.948989 (E_RNA) where: Base-Base interactions energy: -280.357 where: short stacking energy: -134.132 Base-Backbone interact. energy: -0.076 local terms energy: -155.516247 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -41.984 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -451.164239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.164239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.283831 (E_RNA) where: Base-Base interactions energy: -313.446 where: short stacking energy: -132.822 Base-Backbone interact. energy: 0.097 local terms energy: -137.934741 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -393.006492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.006492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.674729 (E_RNA) where: Base-Base interactions energy: -267.460 where: short stacking energy: -111.847 Base-Backbone interact. energy: -0.531 local terms energy: -125.684632 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -374.623889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.623889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.747186 (E_RNA) where: Base-Base interactions energy: -253.959 where: short stacking energy: -108.864 Base-Backbone interact. energy: -0.257 local terms energy: -120.531372 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -26.881 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: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -352.390029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.390029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.591737 (E_RNA) where: Base-Base interactions energy: -238.610 where: short stacking energy: -103.042 Base-Backbone interact. energy: -1.088 local terms energy: -112.893995 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -22.717 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: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -348.044801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.044801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.398858 (E_RNA) where: Base-Base interactions energy: -243.787 where: short stacking energy: -94.129 Base-Backbone interact. energy: -0.444 local terms energy: -104.167965 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -343.242242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.242242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.274232 (E_RNA) where: Base-Base interactions energy: -239.084 where: short stacking energy: -96.049 Base-Backbone interact. energy: 0.225 local terms energy: -104.415404 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -20.057 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: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -310.467568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.467568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.499801 (E_RNA) where: Base-Base interactions energy: -210.449 where: short stacking energy: -87.345 Base-Backbone interact. energy: -0.319 local terms energy: -99.731972 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -20.351 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: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -467.516484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.516484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.642951 (E_RNA) where: Base-Base interactions energy: -310.618 where: short stacking energy: -137.712 Base-Backbone interact. energy: -0.010 local terms energy: -157.015497 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -430.708021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.708021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.815257 (E_RNA) where: Base-Base interactions energy: -284.679 where: short stacking energy: -130.983 Base-Backbone interact. energy: -0.720 local terms energy: -145.415763 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -38.850 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: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -441.843348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.843348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.982182 (E_RNA) where: Base-Base interactions energy: -301.176 where: short stacking energy: -124.768 Base-Backbone interact. energy: -1.585 local terms energy: -139.220673 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -33.289 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: 380 Temperature: 1.050000 Total energy: -410.854611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.854611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.153979 (E_RNA) where: Base-Base interactions energy: -268.646 where: short stacking energy: -120.802 Base-Backbone interact. energy: -1.408 local terms energy: -141.099964 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -36.372 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: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -369.041003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.041003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.156492 (E_RNA) where: Base-Base interactions energy: -263.029 where: short stacking energy: -106.836 Base-Backbone interact. energy: -0.837 local terms energy: -105.289990 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -383.547455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.547455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.718771 (E_RNA) where: Base-Base interactions energy: -265.765 where: short stacking energy: -105.731 Base-Backbone interact. energy: 1.923 local terms energy: -119.876404 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -385.839449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.839449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.095118 (E_RNA) where: Base-Base interactions energy: -258.247 where: short stacking energy: -110.381 Base-Backbone interact. energy: 0.497 local terms energy: -128.344956 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -354.247254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.247254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.963861 (E_RNA) where: Base-Base interactions energy: -227.076 where: short stacking energy: -99.579 Base-Backbone interact. energy: -1.431 local terms energy: -126.456718 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -27.984 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: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -346.503435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.503435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.557025 (E_RNA) where: Base-Base interactions energy: -225.916 where: short stacking energy: -103.965 Base-Backbone interact. energy: -1.024 local terms energy: -119.616566 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -22.885 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: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -334.413708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.413708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.792687 (E_RNA) where: Base-Base interactions energy: -231.712 where: short stacking energy: -99.321 Base-Backbone interact. energy: -0.335 local terms energy: -102.746004 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -19.424 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: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -450.247670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.247670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.484816 (E_RNA) where: Base-Base interactions energy: -307.958 where: short stacking energy: -131.329 Base-Backbone interact. energy: 0.837 local terms energy: -143.364556 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -38.384 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: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -442.828795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.828795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.006773 (E_RNA) where: Base-Base interactions energy: -302.493 where: short stacking energy: -119.036 Base-Backbone interact. energy: 0.151 local terms energy: -140.664798 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -425.029953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.029953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.179388 (E_RNA) where: Base-Base interactions energy: -286.542 where: short stacking energy: -123.508 Base-Backbone interact. energy: 0.142 local terms energy: -138.779049 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -31.927 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: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -423.950132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.950132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.197567 (E_RNA) where: Base-Base interactions energy: -292.572 where: short stacking energy: -134.436 Base-Backbone interact. energy: -0.190 local terms energy: -131.435947 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -42.318 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: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -390.704991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.704991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.185836 (E_RNA) where: Base-Base interactions energy: -257.701 where: short stacking energy: -114.286 Base-Backbone interact. energy: -2.328 local terms energy: -131.156648 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -27.791 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: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -382.390259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.390259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.687257 (E_RNA) where: Base-Base interactions energy: -259.008 where: short stacking energy: -109.909 Base-Backbone interact. energy: -0.169 local terms energy: -123.509361 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -386.340568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.340568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.535978 (E_RNA) where: Base-Base interactions energy: -254.239 where: short stacking energy: -126.518 Base-Backbone interact. energy: -0.044 local terms energy: -132.252230 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -358.656546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.656546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.000620 (E_RNA) where: Base-Base interactions energy: -234.399 where: short stacking energy: -106.483 Base-Backbone interact. energy: -1.302 local terms energy: -123.300531 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -29.752 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: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -329.363205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.363205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.965313 (E_RNA) where: Base-Base interactions energy: -230.104 where: short stacking energy: -106.281 Base-Backbone interact. energy: 1.825 local terms energy: -101.686867 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -25.160 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: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -331.348402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.348402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.424806 (E_RNA) where: Base-Base interactions energy: -223.924 where: short stacking energy: -99.325 Base-Backbone interact. energy: -0.760 local terms energy: -106.741446 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -23.565 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: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -462.042449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.042449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.097311 (E_RNA) where: Base-Base interactions energy: -315.256 where: short stacking energy: -124.858 Base-Backbone interact. energy: 0.285 local terms energy: -147.126528 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -39.449 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: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -428.726145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.726145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.768014 (E_RNA) where: Base-Base interactions energy: -289.274 where: short stacking energy: -134.881 Base-Backbone interact. energy: -0.223 local terms energy: -139.270836 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -415.756308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.756308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.031802 (E_RNA) where: Base-Base interactions energy: -282.923 where: short stacking energy: -134.370 Base-Backbone interact. energy: -1.133 local terms energy: -131.975775 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -409.244992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.244992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.428452 (E_RNA) where: Base-Base interactions energy: -273.620 where: short stacking energy: -123.714 Base-Backbone interact. energy: -0.394 local terms energy: -135.414352 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -378.616944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.616944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.911230 (E_RNA) where: Base-Base interactions energy: -260.413 where: short stacking energy: -99.423 Base-Backbone interact. energy: -0.112 local terms energy: -118.386070 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -26.805 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: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -367.022480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.022480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.417804 (E_RNA) where: Base-Base interactions energy: -243.056 where: short stacking energy: -120.008 Base-Backbone interact. energy: -0.972 local terms energy: -123.390122 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -28.636 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: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -361.926609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.926609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.239252 (E_RNA) where: Base-Base interactions energy: -246.044 where: short stacking energy: -100.934 Base-Backbone interact. energy: -1.604 local terms energy: -114.591825 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -21.270 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: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -351.553021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.553021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.747124 (E_RNA) where: Base-Base interactions energy: -237.225 where: short stacking energy: -91.685 Base-Backbone interact. energy: -0.372 local terms energy: -114.149605 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -21.306 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: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -348.511574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.511574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.737191 (E_RNA) where: Base-Base interactions energy: -236.058 where: short stacking energy: -97.140 Base-Backbone interact. energy: 0.317 local terms energy: -112.996036 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -336.367798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.367798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.786194 (E_RNA) where: Base-Base interactions energy: -230.881 where: short stacking energy: -88.102 Base-Backbone interact. energy: -0.179 local terms energy: -106.725780 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 1.418 (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: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -453.837556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.837556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.947379 (E_RNA) where: Base-Base interactions energy: -308.317 where: short stacking energy: -120.923 Base-Backbone interact. energy: -1.481 local terms energy: -144.148687 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -35.338 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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -441.881838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.881838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.940827 (E_RNA) where: Base-Base interactions energy: -292.585 where: short stacking energy: -132.356 Base-Backbone interact. energy: -0.043 local terms energy: -149.312545 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -417.759745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.759745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.245031 (E_RNA) where: Base-Base interactions energy: -282.469 where: short stacking energy: -126.075 Base-Backbone interact. energy: -0.820 local terms energy: -134.955524 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -402.437999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.437999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.586355 (E_RNA) where: Base-Base interactions energy: -254.401 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.308 local terms energy: -147.876773 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -393.711624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.711624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.131915 (E_RNA) where: Base-Base interactions energy: -264.554 where: short stacking energy: -106.371 Base-Backbone interact. energy: -0.728 local terms energy: -128.850243 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -386.066889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.066889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.510482 (E_RNA) where: Base-Base interactions energy: -252.097 where: short stacking energy: -114.475 Base-Backbone interact. energy: 2.446 local terms energy: -136.858999 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -368.093523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.093523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.335202 (E_RNA) where: Base-Base interactions energy: -233.841 where: short stacking energy: -109.087 Base-Backbone interact. energy: -0.111 local terms energy: -134.383221 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -369.726200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.726200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.809820 (E_RNA) where: Base-Base interactions energy: -249.444 where: short stacking energy: -108.584 Base-Backbone interact. energy: -0.011 local terms energy: -120.354833 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -30.412 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: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -347.667711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.667711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.183271 (E_RNA) where: Base-Base interactions energy: -241.637 where: short stacking energy: -108.168 Base-Backbone interact. energy: -0.206 local terms energy: -106.340555 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -338.732870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.732870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.398417 (E_RNA) where: Base-Base interactions energy: -223.689 where: short stacking energy: -87.911 Base-Backbone interact. energy: -0.560 local terms energy: -115.149533 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -19.422 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: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -450.658393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.658393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.055776 (E_RNA) where: Base-Base interactions energy: -305.628 where: short stacking energy: -129.430 Base-Backbone interact. energy: -1.655 local terms energy: -143.772106 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -452.132627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.132627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.344602 (E_RNA) where: Base-Base interactions energy: -322.301 where: short stacking energy: -136.373 Base-Backbone interact. energy: -0.557 local terms energy: -129.486638 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -35.445 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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -422.098028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.098028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.225309 (E_RNA) where: Base-Base interactions energy: -287.035 where: short stacking energy: -126.522 Base-Backbone interact. energy: -0.850 local terms energy: -134.339681 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -419.124843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.124843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.259571 (E_RNA) where: Base-Base interactions energy: -279.715 where: short stacking energy: -123.913 Base-Backbone interact. energy: -0.051 local terms energy: -139.493756 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -387.391702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.391702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.400201 (E_RNA) where: Base-Base interactions energy: -261.209 where: short stacking energy: -120.009 Base-Backbone interact. energy: -1.166 local terms energy: -125.025200 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -379.104928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.104928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.366725 (E_RNA) where: Base-Base interactions energy: -252.102 where: short stacking energy: -108.100 Base-Backbone interact. energy: -2.021 local terms energy: -125.243483 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -347.062703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.062703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.357489 (E_RNA) where: Base-Base interactions energy: -234.322 where: short stacking energy: -100.651 Base-Backbone interact. energy: -0.722 local terms energy: -112.313386 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -348.038490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.038490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.201234 (E_RNA) where: Base-Base interactions energy: -230.945 where: short stacking energy: -105.178 Base-Backbone interact. energy: 1.098 local terms energy: -118.353653 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -354.831096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.831096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.202617 (E_RNA) where: Base-Base interactions energy: -237.430 where: short stacking energy: -103.261 Base-Backbone interact. energy: -0.432 local terms energy: -118.340452 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -333.164058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.164058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.530142 (E_RNA) where: Base-Base interactions energy: -236.323 where: short stacking energy: -114.287 Base-Backbone interact. energy: -1.048 local terms energy: -96.159451 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -26.429 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: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -447.035671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.035671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.206113 (E_RNA) where: Base-Base interactions energy: -303.473 where: short stacking energy: -127.445 Base-Backbone interact. energy: -0.519 local terms energy: -143.214711 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -443.055436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.055436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.381476 (E_RNA) where: Base-Base interactions energy: -297.682 where: short stacking energy: -127.846 Base-Backbone interact. energy: -0.912 local terms energy: -144.786782 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -37.761 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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -426.990529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.990529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.085194 (E_RNA) where: Base-Base interactions energy: -285.088 where: short stacking energy: -128.606 Base-Backbone interact. energy: 0.047 local terms energy: -142.043548 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -38.540 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -414.336754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.336754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.504944 (E_RNA) where: Base-Base interactions energy: -287.089 where: short stacking energy: -139.318 Base-Backbone interact. energy: -0.219 local terms energy: -127.197269 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -402.498465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.498465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.587522 (E_RNA) where: Base-Base interactions energy: -267.485 where: short stacking energy: -114.588 Base-Backbone interact. energy: -0.214 local terms energy: -134.887757 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -30.679 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: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -361.112718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.112718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.461998 (E_RNA) where: Base-Base interactions energy: -248.312 where: short stacking energy: -97.076 Base-Backbone interact. energy: 2.161 local terms energy: -115.311117 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -13.294 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: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -363.396675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.396675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.551642 (E_RNA) where: Base-Base interactions energy: -251.253 where: short stacking energy: -100.174 Base-Backbone interact. energy: -0.085 local terms energy: -112.213270 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -24.090 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: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -366.115470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.115470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.394176 (E_RNA) where: Base-Base interactions energy: -252.413 where: short stacking energy: -102.664 Base-Backbone interact. energy: -0.429 local terms energy: -113.551936 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -333.821463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.821463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.152260 (E_RNA) where: Base-Base interactions energy: -223.665 where: short stacking energy: -93.702 Base-Backbone interact. energy: -0.968 local terms energy: -109.519615 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -21.665 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: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -345.791178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.791178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.473911 (E_RNA) where: Base-Base interactions energy: -235.260 where: short stacking energy: -106.873 Base-Backbone interact. energy: 1.601 local terms energy: -112.815394 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -457.268492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.268492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.389793 (E_RNA) where: Base-Base interactions energy: -308.783 where: short stacking energy: -133.620 Base-Backbone interact. energy: -0.861 local terms energy: -147.745431 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -36.321 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: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -444.415810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.415810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.649179 (E_RNA) where: Base-Base interactions energy: -291.353 where: short stacking energy: -125.157 Base-Backbone interact. energy: -0.846 local terms energy: -152.450860 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -38.985 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: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -392.820017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.820017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.848271 (E_RNA) where: Base-Base interactions energy: -255.820 where: short stacking energy: -115.391 Base-Backbone interact. energy: -0.238 local terms energy: -136.790278 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -423.140520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.140520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.254289 (E_RNA) where: Base-Base interactions energy: -290.965 where: short stacking energy: -126.681 Base-Backbone interact. energy: 0.201 local terms energy: -132.490756 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -390.703867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.703867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.842082 (E_RNA) where: Base-Base interactions energy: -262.466 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.520 local terms energy: -127.855388 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -384.809785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.809785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.341239 (E_RNA) where: Base-Base interactions energy: -255.093 where: short stacking energy: -104.181 Base-Backbone interact. energy: -1.995 local terms energy: -128.253196 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -28.227 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: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -361.923786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.923786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.562945 (E_RNA) where: Base-Base interactions energy: -250.471 where: short stacking energy: -104.120 Base-Backbone interact. energy: 1.205 local terms energy: -113.296340 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -349.862234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.862234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.019088 (E_RNA) where: Base-Base interactions energy: -232.131 where: short stacking energy: -101.129 Base-Backbone interact. energy: -0.101 local terms energy: -117.787870 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -23.092 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: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -340.880331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.880331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.484181 (E_RNA) where: Base-Base interactions energy: -223.966 where: short stacking energy: -107.116 Base-Backbone interact. energy: 0.228 local terms energy: -117.746263 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -29.546 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: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -340.691288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.691288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.930275 (E_RNA) where: Base-Base interactions energy: -243.920 where: short stacking energy: -100.368 Base-Backbone interact. energy: 2.152 local terms energy: -99.162159 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -447.592669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.592669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.291689 (E_RNA) where: Base-Base interactions energy: -305.479 where: short stacking energy: -125.034 Base-Backbone interact. energy: -0.288 local terms energy: -142.524219 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -37.733 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: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -452.899092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.899092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.964428 (E_RNA) where: Base-Base interactions energy: -306.493 where: short stacking energy: -123.466 Base-Backbone interact. energy: -0.564 local terms energy: -145.907708 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -40.392 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -421.327740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.327740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.443825 (E_RNA) where: Base-Base interactions energy: -276.462 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.500 local terms energy: -144.481970 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -412.630702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.630702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.643216 (E_RNA) where: Base-Base interactions energy: -275.227 where: short stacking energy: -123.323 Base-Backbone interact. energy: -0.373 local terms energy: -137.043376 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -373.756039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.756039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.050774 (E_RNA) where: Base-Base interactions energy: -262.423 where: short stacking energy: -111.438 Base-Backbone interact. energy: -0.422 local terms energy: -111.205121 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -29.120 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -369.633480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.633480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.681103 (E_RNA) where: Base-Base interactions energy: -249.145 where: short stacking energy: -99.381 Base-Backbone interact. energy: -1.027 local terms energy: -119.509876 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -24.876 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: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -349.071833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.071833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.099600 (E_RNA) where: Base-Base interactions energy: -235.219 where: short stacking energy: -101.308 Base-Backbone interact. energy: -0.271 local terms energy: -113.609500 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -23.339 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: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -379.977155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.977155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.650453 (E_RNA) where: Base-Base interactions energy: -254.273 where: short stacking energy: -107.431 Base-Backbone interact. energy: 0.046 local terms energy: -126.423303 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -325.752741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.752741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.703075 (E_RNA) where: Base-Base interactions energy: -223.220 where: short stacking energy: -100.527 Base-Backbone interact. energy: -0.496 local terms energy: -102.986424 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -337.175822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.175822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.431160 (E_RNA) where: Base-Base interactions energy: -230.168 where: short stacking energy: -92.224 Base-Backbone interact. energy: -0.346 local terms energy: -106.917383 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -17.067 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: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -467.823025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.823025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.823025 (E_RNA) where: Base-Base interactions energy: -309.631 where: short stacking energy: -123.553 Base-Backbone interact. energy: -1.190 local terms energy: -157.001699 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -441.019493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.019493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.415022 (E_RNA) where: Base-Base interactions energy: -293.616 where: short stacking energy: -133.449 Base-Backbone interact. energy: -0.167 local terms energy: -147.632267 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -429.493740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.493740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.597859 (E_RNA) where: Base-Base interactions energy: -299.794 where: short stacking energy: -115.031 Base-Backbone interact. energy: -0.808 local terms energy: -128.996193 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -35.153 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: 388 Temperature: 1.050000 Total energy: -418.908654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.908654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.138197 (E_RNA) where: Base-Base interactions energy: -281.138 where: short stacking energy: -122.472 Base-Backbone interact. energy: -0.742 local terms energy: -137.258846 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -34.649 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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -392.377695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.377695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.433802 (E_RNA) where: Base-Base interactions energy: -260.429 where: short stacking energy: -111.490 Base-Backbone interact. energy: -0.328 local terms energy: -131.676521 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -28.503 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: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -378.736645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.736645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.454798 (E_RNA) where: Base-Base interactions energy: -251.417 where: short stacking energy: -114.553 Base-Backbone interact. energy: -0.225 local terms energy: -127.812562 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -32.525 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: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -365.800199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.800199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.945588 (E_RNA) where: Base-Base interactions energy: -239.935 where: short stacking energy: -109.069 Base-Backbone interact. energy: -0.255 local terms energy: -125.756068 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -31.949 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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -359.507419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.507419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.103465 (E_RNA) where: Base-Base interactions energy: -238.214 where: short stacking energy: -120.369 Base-Backbone interact. energy: -0.226 local terms energy: -121.664048 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -353.827138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.827138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.503719 (E_RNA) where: Base-Base interactions energy: -230.342 where: short stacking energy: -103.819 Base-Backbone interact. energy: 0.737 local terms energy: -124.898071 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -27.691 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: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -344.274470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.274470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.635682 (E_RNA) where: Base-Base interactions energy: -240.043 where: short stacking energy: -94.662 Base-Backbone interact. energy: 0.542 local terms energy: -105.135433 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -464.497363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.497363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.626410 (E_RNA) where: Base-Base interactions energy: -316.753 where: short stacking energy: -131.747 Base-Backbone interact. energy: -1.479 local terms energy: -146.394663 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -38.147 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -453.876582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.876582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.381664 (E_RNA) where: Base-Base interactions energy: -304.890 where: short stacking energy: -129.960 Base-Backbone interact. energy: -0.837 local terms energy: -148.654948 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -37.634 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: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -431.168449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.168449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.472217 (E_RNA) where: Base-Base interactions energy: -286.465 where: short stacking energy: -128.572 Base-Backbone interact. energy: -1.271 local terms energy: -143.736097 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -414.139678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.139678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.344732 (E_RNA) where: Base-Base interactions energy: -284.390 where: short stacking energy: -118.317 Base-Backbone interact. energy: -0.080 local terms energy: -129.874349 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -33.946 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: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -379.935830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.935830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.440510 (E_RNA) where: Base-Base interactions energy: -247.583 where: short stacking energy: -116.624 Base-Backbone interact. energy: -1.199 local terms energy: -131.657735 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -385.998471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.998471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.017962 (E_RNA) where: Base-Base interactions energy: -258.663 where: short stacking energy: -118.234 Base-Backbone interact. energy: 0.322 local terms energy: -127.676816 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -349.889382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.889382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.244060 (E_RNA) where: Base-Base interactions energy: -236.209 where: short stacking energy: -105.848 Base-Backbone interact. energy: -1.033 local terms energy: -113.002115 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -23.188 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: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -342.569829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.569829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.915996 (E_RNA) where: Base-Base interactions energy: -232.342 where: short stacking energy: -113.731 Base-Backbone interact. energy: -0.313 local terms energy: -110.260282 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -29.381 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: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -344.558269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.558269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.636969 (E_RNA) where: Base-Base interactions energy: -234.636 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.751 local terms energy: -109.249739 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -20.909 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: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -339.521575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.521575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.715329 (E_RNA) where: Base-Base interactions energy: -229.118 where: short stacking energy: -94.118 Base-Backbone interact. energy: 0.207 local terms energy: -110.804202 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -24.468 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: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -458.722213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.722213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.800963 (E_RNA) where: Base-Base interactions energy: -324.462 where: short stacking energy: -129.467 Base-Backbone interact. energy: -0.762 local terms energy: -133.577182 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -438.820984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.820984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.497453 (E_RNA) where: Base-Base interactions energy: -300.653 where: short stacking energy: -128.980 Base-Backbone interact. energy: -0.498 local terms energy: -138.346289 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -33.923 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: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -404.196683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.196683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.459389 (E_RNA) where: Base-Base interactions energy: -264.355 where: short stacking energy: -117.301 Base-Backbone interact. energy: -0.092 local terms energy: -140.012306 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -33.141 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: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -419.108733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.108733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.203244 (E_RNA) where: Base-Base interactions energy: -285.997 where: short stacking energy: -136.309 Base-Backbone interact. energy: 0.964 local terms energy: -134.169677 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -38.085 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: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -429.322983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.322983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.485394 (E_RNA) where: Base-Base interactions energy: -297.325 where: short stacking energy: -146.085 Base-Backbone interact. energy: 0.205 local terms energy: -132.365686 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -380.816919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.816919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.944746 (E_RNA) where: Base-Base interactions energy: -264.333 where: short stacking energy: -117.001 Base-Backbone interact. energy: 0.165 local terms energy: -116.776439 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -24.755 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: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -348.661759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.661759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.031292 (E_RNA) where: Base-Base interactions energy: -235.638 where: short stacking energy: -98.947 Base-Backbone interact. energy: 1.861 local terms energy: -115.254730 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -345.610871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.610871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.266754 (E_RNA) where: Base-Base interactions energy: -229.878 where: short stacking energy: -96.406 Base-Backbone interact. energy: -0.582 local terms energy: -115.806997 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -24.710 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: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -345.126994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.126994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.555354 (E_RNA) where: Base-Base interactions energy: -236.675 where: short stacking energy: -104.209 Base-Backbone interact. energy: -0.161 local terms energy: -108.719122 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -26.995 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: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -350.566857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.566857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.771613 (E_RNA) where: Base-Base interactions energy: -239.218 where: short stacking energy: -106.638 Base-Backbone interact. energy: -0.182 local terms energy: -111.371411 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -467.201018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.201018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.281041 (E_RNA) where: Base-Base interactions energy: -321.750 where: short stacking energy: -133.389 Base-Backbone interact. energy: -0.277 local terms energy: -145.253880 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -36.037 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -446.108843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.108843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.245042 (E_RNA) where: Base-Base interactions energy: -298.400 where: short stacking energy: -135.492 Base-Backbone interact. energy: -0.032 local terms energy: -147.813379 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -42.222 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: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -441.597234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.597234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.850421 (E_RNA) where: Base-Base interactions energy: -300.342 where: short stacking energy: -123.261 Base-Backbone interact. energy: 0.139 local terms energy: -141.646900 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -34.164 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: 391 Temperature: 1.050000 Total energy: -391.776519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.776519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.032094 (E_RNA) where: Base-Base interactions energy: -259.579 where: short stacking energy: -118.513 Base-Backbone interact. energy: -0.348 local terms energy: -132.104872 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -34.148 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: 391 Temperature: 1.100000 Total energy: -411.454865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.454865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.661887 (E_RNA) where: Base-Base interactions energy: -273.897 where: short stacking energy: -124.373 Base-Backbone interact. energy: 2.724 local terms energy: -140.488957 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -380.507154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.507154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.821807 (E_RNA) where: Base-Base interactions energy: -248.890 where: short stacking energy: -110.258 Base-Backbone interact. energy: -0.793 local terms energy: -135.139425 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 4.315 (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: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -357.957272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.957272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.285372 (E_RNA) where: Base-Base interactions energy: -234.825 where: short stacking energy: -91.659 Base-Backbone interact. energy: -0.272 local terms energy: -123.187551 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -22.341 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: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -356.248192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.248192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.650721 (E_RNA) where: Base-Base interactions energy: -246.219 where: short stacking energy: -100.599 Base-Backbone interact. energy: 1.396 local terms energy: -111.827463 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -354.283818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.283818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.641294 (E_RNA) where: Base-Base interactions energy: -240.497 where: short stacking energy: -104.438 Base-Backbone interact. energy: -0.260 local terms energy: -113.883984 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -336.510057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.510057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.207463 (E_RNA) where: Base-Base interactions energy: -221.989 where: short stacking energy: -92.708 Base-Backbone interact. energy: -0.700 local terms energy: -114.518091 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -21.090 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: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -461.946756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.946756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.355627 (E_RNA) where: Base-Base interactions energy: -307.655 where: short stacking energy: -147.319 Base-Backbone interact. energy: -0.060 local terms energy: -154.641493 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -446.948094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.948094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.018547 (E_RNA) where: Base-Base interactions energy: -303.363 where: short stacking energy: -125.328 Base-Backbone interact. energy: -0.301 local terms energy: -143.354801 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -40.805 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: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -433.721462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.721462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.924596 (E_RNA) where: Base-Base interactions energy: -295.351 where: short stacking energy: -131.314 Base-Backbone interact. energy: -0.044 local terms energy: -138.529822 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -421.589027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.589027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.244920 (E_RNA) where: Base-Base interactions energy: -293.547 where: short stacking energy: -115.865 Base-Backbone interact. energy: 0.811 local terms energy: -129.509546 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -31.095 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: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -412.974900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.974900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.234305 (E_RNA) where: Base-Base interactions energy: -275.695 where: short stacking energy: -121.773 Base-Backbone interact. energy: -0.312 local terms energy: -137.227442 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -37.709 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: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -379.213902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.213902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.373418 (E_RNA) where: Base-Base interactions energy: -264.664 where: short stacking energy: -108.751 Base-Backbone interact. energy: -1.126 local terms energy: -113.584101 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -24.305 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: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -363.084185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.084185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.822908 (E_RNA) where: Base-Base interactions energy: -244.254 where: short stacking energy: -108.228 Base-Backbone interact. energy: -0.378 local terms energy: -119.190868 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -352.795314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.795314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.878110 (E_RNA) where: Base-Base interactions energy: -234.397 where: short stacking energy: -99.309 Base-Backbone interact. energy: -0.042 local terms energy: -118.438303 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -30.135 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: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -332.235639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.235639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.394786 (E_RNA) where: Base-Base interactions energy: -224.331 where: short stacking energy: -87.017 Base-Backbone interact. energy: -0.753 local terms energy: -107.310191 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -25.341 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: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -347.882604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.882604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.335766 (E_RNA) where: Base-Base interactions energy: -233.375 where: short stacking energy: -110.444 Base-Backbone interact. energy: 0.472 local terms energy: -115.431849 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -31.862 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: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -466.588970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.588970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.744508 (E_RNA) where: Base-Base interactions energy: -312.710 where: short stacking energy: -136.527 Base-Backbone interact. energy: 0.211 local terms energy: -154.244740 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -40.926 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: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -454.850900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.850900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.097441 (E_RNA) where: Base-Base interactions energy: -311.342 where: short stacking energy: -122.640 Base-Backbone interact. energy: -1.467 local terms energy: -142.288773 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -36.007 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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -429.190619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.190619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.239441 (E_RNA) where: Base-Base interactions energy: -292.660 where: short stacking energy: -128.768 Base-Backbone interact. energy: -0.096 local terms energy: -136.483894 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -401.763033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.763033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.868416 (E_RNA) where: Base-Base interactions energy: -268.420 where: short stacking energy: -120.392 Base-Backbone interact. energy: -0.223 local terms energy: -133.225068 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -389.896718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.896718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.109983 (E_RNA) where: Base-Base interactions energy: -263.350 where: short stacking energy: -126.229 Base-Backbone interact. energy: -0.003 local terms energy: -126.756959 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -383.687699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.687699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.994487 (E_RNA) where: Base-Base interactions energy: -246.922 where: short stacking energy: -108.576 Base-Backbone interact. energy: -2.190 local terms energy: -134.882104 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -367.428551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.428551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.690003 (E_RNA) where: Base-Base interactions energy: -245.189 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.582 local terms energy: -121.919426 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -22.930 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: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -346.525922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.525922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.208288 (E_RNA) where: Base-Base interactions energy: -228.504 where: short stacking energy: -96.511 Base-Backbone interact. energy: -0.270 local terms energy: -118.434160 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -15.233 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -343.127744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.127744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.357982 (E_RNA) where: Base-Base interactions energy: -233.261 where: short stacking energy: -93.807 Base-Backbone interact. energy: -0.239 local terms energy: -109.858265 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -25.401 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: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -310.595841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.595841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.804238 (E_RNA) where: Base-Base interactions energy: -199.443 where: short stacking energy: -84.906 Base-Backbone interact. energy: -0.250 local terms energy: -111.110806 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -22.313 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -450.185956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.185956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.276537 (E_RNA) where: Base-Base interactions energy: -295.486 where: short stacking energy: -134.434 Base-Backbone interact. energy: 0.389 local terms energy: -155.179625 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -40.303 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: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -453.750764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.750764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.003595 (E_RNA) where: Base-Base interactions energy: -315.096 where: short stacking energy: -123.195 Base-Backbone interact. energy: -0.410 local terms energy: -138.497732 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -410.834687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.834687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.899332 (E_RNA) where: Base-Base interactions energy: -275.710 where: short stacking energy: -116.134 Base-Backbone interact. energy: -0.399 local terms energy: -134.790597 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -39.789 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: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -401.088528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.088528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.198029 (E_RNA) where: Base-Base interactions energy: -269.297 where: short stacking energy: -117.523 Base-Backbone interact. energy: -0.085 local terms energy: -131.815550 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -409.311147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.311147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.533113 (E_RNA) where: Base-Base interactions energy: -271.386 where: short stacking energy: -118.001 Base-Backbone interact. energy: -0.162 local terms energy: -137.985620 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -383.156238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.156238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.376544 (E_RNA) where: Base-Base interactions energy: -255.111 where: short stacking energy: -106.397 Base-Backbone interact. energy: 0.354 local terms energy: -128.618571 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -35.692 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: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -368.567300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.567300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.816371 (E_RNA) where: Base-Base interactions energy: -251.804 where: short stacking energy: -104.404 Base-Backbone interact. energy: -0.132 local terms energy: -116.880240 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -30.880 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: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -343.728946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.728946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.266154 (E_RNA) where: Base-Base interactions energy: -223.673 where: short stacking energy: -99.265 Base-Backbone interact. energy: -0.710 local terms energy: -119.882787 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -339.146753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.146753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.440562 (E_RNA) where: Base-Base interactions energy: -231.240 where: short stacking energy: -103.645 Base-Backbone interact. energy: -0.667 local terms energy: -107.533448 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -26.279 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: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -332.458623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.458623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.886798 (E_RNA) where: Base-Base interactions energy: -212.000 where: short stacking energy: -89.013 Base-Backbone interact. energy: -0.365 local terms energy: -120.522174 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -464.454811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.454811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.561339 (E_RNA) where: Base-Base interactions energy: -312.658 where: short stacking energy: -139.105 Base-Backbone interact. energy: -1.047 local terms energy: -150.856173 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -43.472 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: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -456.793298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.793298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.796751 (E_RNA) where: Base-Base interactions energy: -314.194 where: short stacking energy: -131.834 Base-Backbone interact. energy: 0.961 local terms energy: -143.563822 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -400.499495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.499495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.788770 (E_RNA) where: Base-Base interactions energy: -266.906 where: short stacking energy: -125.897 Base-Backbone interact. energy: -0.442 local terms energy: -133.440094 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -27.109 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: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -402.104790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.104790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.249909 (E_RNA) where: Base-Base interactions energy: -280.575 where: short stacking energy: -120.252 Base-Backbone interact. energy: -0.369 local terms energy: -121.306322 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -27.829 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: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -399.684228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.684228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.131643 (E_RNA) where: Base-Base interactions energy: -270.337 where: short stacking energy: -125.349 Base-Backbone interact. energy: -0.937 local terms energy: -128.857572 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -378.611675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.611675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.702989 (E_RNA) where: Base-Base interactions energy: -259.802 where: short stacking energy: -114.023 Base-Backbone interact. energy: -0.235 local terms energy: -118.666385 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -364.143095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.143095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.274017 (E_RNA) where: Base-Base interactions energy: -240.797 where: short stacking energy: -112.826 Base-Backbone interact. energy: -0.109 local terms energy: -123.367915 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -24.734 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: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -362.734463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.734463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.921847 (E_RNA) where: Base-Base interactions energy: -254.842 where: short stacking energy: -111.168 Base-Backbone interact. energy: 0.671 local terms energy: -108.750499 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -333.262734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.262734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.788004 (E_RNA) where: Base-Base interactions energy: -221.523 where: short stacking energy: -102.325 Base-Backbone interact. energy: -0.151 local terms energy: -112.113791 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -20.837 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: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -322.355562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.355562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.820831 (E_RNA) where: Base-Base interactions energy: -227.046 where: short stacking energy: -98.853 Base-Backbone interact. energy: -0.474 local terms energy: -95.300714 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -21.430 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: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -460.227710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.227710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.469618 (E_RNA) where: Base-Base interactions energy: -310.152 where: short stacking energy: -138.843 Base-Backbone interact. energy: 0.197 local terms energy: -150.513785 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -41.494 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: 396 Temperature: 0.950000 Total energy: -440.959918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.959918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.196164 (E_RNA) where: Base-Base interactions energy: -303.601 where: short stacking energy: -126.042 Base-Backbone interact. energy: -2.629 local terms energy: -134.966681 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -32.605 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: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -404.589861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.589861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.153560 (E_RNA) where: Base-Base interactions energy: -265.976 where: short stacking energy: -117.712 Base-Backbone interact. energy: -0.732 local terms energy: -138.446400 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -408.892295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.892295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.907049 (E_RNA) where: Base-Base interactions energy: -274.174 where: short stacking energy: -120.940 Base-Backbone interact. energy: -0.454 local terms energy: -134.279012 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -34.820 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: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -400.079623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.079623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.376451 (E_RNA) where: Base-Base interactions energy: -276.745 where: short stacking energy: -130.620 Base-Backbone interact. energy: -0.179 local terms energy: -123.452815 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -33.584 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: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -415.009417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.009417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.071054 (E_RNA) where: Base-Base interactions energy: -289.003 where: short stacking energy: -124.657 Base-Backbone interact. energy: -0.423 local terms energy: -125.645268 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -35.439 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: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -367.598974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.598974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.204543 (E_RNA) where: Base-Base interactions energy: -238.669 where: short stacking energy: -100.171 Base-Backbone interact. energy: -1.023 local terms energy: -128.511731 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -25.671 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: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -341.720777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.720777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.270438 (E_RNA) where: Base-Base interactions energy: -231.524 where: short stacking energy: -103.729 Base-Backbone interact. energy: -1.234 local terms energy: -109.512724 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -28.291 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: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -357.816282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.816282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.033451 (E_RNA) where: Base-Base interactions energy: -241.289 where: short stacking energy: -100.883 Base-Backbone interact. energy: -0.873 local terms energy: -115.871823 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -26.089 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: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -328.200444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.200444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.470915 (E_RNA) where: Base-Base interactions energy: -221.770 where: short stacking energy: -98.693 Base-Backbone interact. energy: 0.254 local terms energy: -106.954925 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -452.735159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.735159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.900787 (E_RNA) where: Base-Base interactions energy: -304.807 where: short stacking energy: -139.017 Base-Backbone interact. energy: -0.460 local terms energy: -147.634211 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -43.537 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: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -455.988699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.988699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.306171 (E_RNA) where: Base-Base interactions energy: -312.739 where: short stacking energy: -131.998 Base-Backbone interact. energy: 0.066 local terms energy: -143.633564 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -34.781 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: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -416.633087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.633087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.811072 (E_RNA) where: Base-Base interactions energy: -280.137 where: short stacking energy: -123.659 Base-Backbone interact. energy: -1.429 local terms energy: -135.244566 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -33.707 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: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -426.030416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.030416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.158594 (E_RNA) where: Base-Base interactions energy: -278.665 where: short stacking energy: -123.460 Base-Backbone interact. energy: -0.725 local terms energy: -146.768402 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -406.102184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.102184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.360116 (E_RNA) where: Base-Base interactions energy: -273.194 where: short stacking energy: -120.087 Base-Backbone interact. energy: -1.783 local terms energy: -131.382918 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -32.509 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: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -353.741814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.741814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.350609 (E_RNA) where: Base-Base interactions energy: -240.873 where: short stacking energy: -102.637 Base-Backbone interact. energy: -1.223 local terms energy: -112.254505 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -388.486589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.486589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.671640 (E_RNA) where: Base-Base interactions energy: -273.833 where: short stacking energy: -117.829 Base-Backbone interact. energy: -0.762 local terms energy: -114.076627 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -353.927399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.927399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.971926 (E_RNA) where: Base-Base interactions energy: -239.301 where: short stacking energy: -105.783 Base-Backbone interact. energy: -0.468 local terms energy: -114.202335 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -21.777 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: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -346.777308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.777308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.916413 (E_RNA) where: Base-Base interactions energy: -234.544 where: short stacking energy: -98.606 Base-Backbone interact. energy: -0.406 local terms energy: -111.966934 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -21.474 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: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -336.219383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.219383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.737238 (E_RNA) where: Base-Base interactions energy: -237.721 where: short stacking energy: -104.154 Base-Backbone interact. energy: 1.192 local terms energy: -100.207596 where: bonds (distance) C4'-P energy: -7.032 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -458.759536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.759536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.335975 (E_RNA) where: Base-Base interactions energy: -317.634 where: short stacking energy: -127.896 Base-Backbone interact. energy: -0.589 local terms energy: -141.113584 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -466.792043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.792043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.938018 (E_RNA) where: Base-Base interactions energy: -313.663 where: short stacking energy: -137.213 Base-Backbone interact. energy: -0.267 local terms energy: -153.008060 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -430.198444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.198444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.306914 (E_RNA) where: Base-Base interactions energy: -288.844 where: short stacking energy: -132.720 Base-Backbone interact. energy: 0.157 local terms energy: -141.619921 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -41.869 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: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -418.527227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.527227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.731683 (E_RNA) where: Base-Base interactions energy: -278.467 where: short stacking energy: -134.538 Base-Backbone interact. energy: -0.185 local terms energy: -140.079296 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -371.333537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.333537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.411552 (E_RNA) where: Base-Base interactions energy: -262.094 where: short stacking energy: -123.765 Base-Backbone interact. energy: 0.162 local terms energy: -109.479349 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -23.287 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: 398 Temperature: 1.150000 Total energy: -374.443216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.443216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.538040 (E_RNA) where: Base-Base interactions energy: -244.797 where: short stacking energy: -105.247 Base-Backbone interact. energy: 0.969 local terms energy: -130.710001 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -31.807 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: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -373.443841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.443841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.494581 (E_RNA) where: Base-Base interactions energy: -246.420 where: short stacking energy: -99.609 Base-Backbone interact. energy: 0.617 local terms energy: -127.691478 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -362.015110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.015110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.760187 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -113.802 Base-Backbone interact. energy: -0.356 local terms energy: -117.883159 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -351.434411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.434411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.631114 (E_RNA) where: Base-Base interactions energy: -229.229 where: short stacking energy: -102.938 Base-Backbone interact. energy: -0.911 local terms energy: -121.490916 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -326.574935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.574935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.159373 (E_RNA) where: Base-Base interactions energy: -223.913 where: short stacking energy: -97.938 Base-Backbone interact. energy: -0.110 local terms energy: -103.136120 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -461.812401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.812401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.932866 (E_RNA) where: Base-Base interactions energy: -311.671 where: short stacking energy: -137.174 Base-Backbone interact. energy: -0.553 local terms energy: -149.708520 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -39.229 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -433.832751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.832751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.856446 (E_RNA) where: Base-Base interactions energy: -285.172 where: short stacking energy: -135.923 Base-Backbone interact. energy: 0.324 local terms energy: -149.008413 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -448.305561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.305561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.596926 (E_RNA) where: Base-Base interactions energy: -300.551 where: short stacking energy: -138.154 Base-Backbone interact. energy: -1.523 local terms energy: -146.523009 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -409.473621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.473621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.267531 (E_RNA) where: Base-Base interactions energy: -271.859 where: short stacking energy: -124.830 Base-Backbone interact. energy: -0.191 local terms energy: -138.218045 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -388.958459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.958459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.073867 (E_RNA) where: Base-Base interactions energy: -252.690 where: short stacking energy: -109.020 Base-Backbone interact. energy: -0.266 local terms energy: -136.117693 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -376.553963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.553963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.821072 (E_RNA) where: Base-Base interactions energy: -254.924 where: short stacking energy: -112.115 Base-Backbone interact. energy: -0.122 local terms energy: -121.774920 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -30.967 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -377.216414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.216414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.863459 (E_RNA) where: Base-Base interactions energy: -253.010 where: short stacking energy: -112.275 Base-Backbone interact. energy: -0.365 local terms energy: -124.488372 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -366.808510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.808510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.170447 (E_RNA) where: Base-Base interactions energy: -248.454 where: short stacking energy: -104.070 Base-Backbone interact. energy: -0.074 local terms energy: -118.641829 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -352.277189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.277189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.724505 (E_RNA) where: Base-Base interactions energy: -243.708 where: short stacking energy: -109.515 Base-Backbone interact. energy: -0.737 local terms energy: -108.279476 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -9.362 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -31.224 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: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -334.024925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.024925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.042671 (E_RNA) where: Base-Base interactions energy: -223.667 where: short stacking energy: -87.004 Base-Backbone interact. energy: -1.502 local terms energy: -108.873743 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -20.394 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: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -465.149121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.149121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.239810 (E_RNA) where: Base-Base interactions energy: -314.354 where: short stacking energy: -133.354 Base-Backbone interact. energy: -1.565 local terms energy: -149.320613 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -40.128 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: 400 Temperature: 0.950000 Total energy: -421.908150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.908150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.183643 (E_RNA) where: Base-Base interactions energy: -279.818 where: short stacking energy: -122.212 Base-Backbone interact. energy: -0.322 local terms energy: -142.042995 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -440.986103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.986103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.038670 (E_RNA) where: Base-Base interactions energy: -303.641 where: short stacking energy: -132.412 Base-Backbone interact. energy: 0.546 local terms energy: -137.943679 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -405.313510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.313510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.551922 (E_RNA) where: Base-Base interactions energy: -280.369 where: short stacking energy: -122.990 Base-Backbone interact. energy: -0.580 local terms energy: -124.603742 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -35.153 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: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -393.114483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.114483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.120266 (E_RNA) where: Base-Base interactions energy: -270.323 where: short stacking energy: -110.525 Base-Backbone interact. energy: -1.850 local terms energy: -120.946924 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -28.173 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: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -360.397134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.397134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.443714 (E_RNA) where: Base-Base interactions energy: -233.245 where: short stacking energy: -106.372 Base-Backbone interact. energy: -0.495 local terms energy: -126.703877 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -32.644 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: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -359.129878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.129878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.480682 (E_RNA) where: Base-Base interactions energy: -242.771 where: short stacking energy: -100.841 Base-Backbone interact. energy: 0.698 local terms energy: -117.407152 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -28.139 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: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -379.262039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.262039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.591715 (E_RNA) where: Base-Base interactions energy: -269.960 where: short stacking energy: -131.192 Base-Backbone interact. energy: -0.217 local terms energy: -109.415084 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -337.790283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.790283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.010113 (E_RNA) where: Base-Base interactions energy: -235.225 where: short stacking energy: -102.684 Base-Backbone interact. energy: -0.398 local terms energy: -102.387129 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -324.763559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.763559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.182191 (E_RNA) where: Base-Base interactions energy: -219.416 where: short stacking energy: -91.615 Base-Backbone interact. energy: 0.458 local terms energy: -106.224823 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -22.882 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: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -447.892152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.892152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.294419 (E_RNA) where: Base-Base interactions energy: -296.344 where: short stacking energy: -141.933 Base-Backbone interact. energy: -2.127 local terms energy: -149.823327 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -40.396 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: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -454.381950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.381950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.472335 (E_RNA) where: Base-Base interactions energy: -310.234 where: short stacking energy: -142.693 Base-Backbone interact. energy: -0.030 local terms energy: -144.208547 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -41.323 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: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -444.160979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.160979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.347962 (E_RNA) where: Base-Base interactions energy: -290.717 where: short stacking energy: -129.283 Base-Backbone interact. energy: -1.847 local terms energy: -151.783766 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -409.221667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.221667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.610789 (E_RNA) where: Base-Base interactions energy: -271.576 where: short stacking energy: -134.222 Base-Backbone interact. energy: -0.228 local terms energy: -137.806876 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -400.732465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.732465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.858119 (E_RNA) where: Base-Base interactions energy: -264.253 where: short stacking energy: -120.395 Base-Backbone interact. energy: -0.579 local terms energy: -136.026151 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -36.166 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: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -396.690288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.690288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.058648 (E_RNA) where: Base-Base interactions energy: -276.962 where: short stacking energy: -128.712 Base-Backbone interact. energy: 0.649 local terms energy: -120.746365 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -369.815510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.815510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.555004 (E_RNA) where: Base-Base interactions energy: -247.730 where: short stacking energy: -108.616 Base-Backbone interact. energy: -0.031 local terms energy: -122.793848 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -358.607186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.607186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.796451 (E_RNA) where: Base-Base interactions energy: -231.068 where: short stacking energy: -96.069 Base-Backbone interact. energy: -0.137 local terms energy: -127.591247 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -23.928 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: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -345.359452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.359452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.723333 (E_RNA) where: Base-Base interactions energy: -237.227 where: short stacking energy: -96.649 Base-Backbone interact. energy: 0.414 local terms energy: -108.910485 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -319.873601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.873601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.979821 (E_RNA) where: Base-Base interactions energy: -229.679 where: short stacking energy: -99.486 Base-Backbone interact. energy: -0.263 local terms energy: -90.037906 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -15.454 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: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -461.723334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.723334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.806935 (E_RNA) where: Base-Base interactions energy: -318.289 where: short stacking energy: -133.617 Base-Backbone interact. energy: -0.637 local terms energy: -142.880493 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -40.503 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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -433.867637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.867637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.412849 (E_RNA) where: Base-Base interactions energy: -290.100 where: short stacking energy: -130.520 Base-Backbone interact. energy: -0.032 local terms energy: -144.280737 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -435.561089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.561089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.729877 (E_RNA) where: Base-Base interactions energy: -285.251 where: short stacking energy: -129.048 Base-Backbone interact. energy: -0.192 local terms energy: -150.286858 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -39.478 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: 402 Temperature: 1.050000 Total energy: -400.273864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.273864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.954804 (E_RNA) where: Base-Base interactions energy: -265.673 where: short stacking energy: -117.834 Base-Backbone interact. energy: -0.115 local terms energy: -135.166652 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -33.872 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: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -390.494680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.494680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.632050 (E_RNA) where: Base-Base interactions energy: -270.359 where: short stacking energy: -118.628 Base-Backbone interact. energy: -0.013 local terms energy: -120.259478 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -30.726 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: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -381.183992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.183992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.212374 (E_RNA) where: Base-Base interactions energy: -259.730 where: short stacking energy: -113.008 Base-Backbone interact. energy: -0.272 local terms energy: -121.211010 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -28.133 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -369.195545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.195545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.574319 (E_RNA) where: Base-Base interactions energy: -248.653 where: short stacking energy: -111.498 Base-Backbone interact. energy: -0.145 local terms energy: -120.776601 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -31.358 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: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -356.426806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.426806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.645838 (E_RNA) where: Base-Base interactions energy: -244.925 where: short stacking energy: -100.778 Base-Backbone interact. energy: -0.898 local terms energy: -110.822784 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -340.883510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.883510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.140459 (E_RNA) where: Base-Base interactions energy: -227.634 where: short stacking energy: -104.354 Base-Backbone interact. energy: -0.465 local terms energy: -113.041872 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -24.050 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: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -318.400678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.400678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.256345 (E_RNA) where: Base-Base interactions energy: -200.273 where: short stacking energy: -84.921 Base-Backbone interact. energy: -0.963 local terms energy: -118.020255 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -457.925174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.925174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.369505 (E_RNA) where: Base-Base interactions energy: -313.013 where: short stacking energy: -135.026 Base-Backbone interact. energy: -0.365 local terms energy: -144.991147 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -414.714228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.714228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.953851 (E_RNA) where: Base-Base interactions energy: -280.185 where: short stacking energy: -115.436 Base-Backbone interact. energy: -0.183 local terms energy: -134.586463 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -34.009 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: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -438.924410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.924410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.957465 (E_RNA) where: Base-Base interactions energy: -292.162 where: short stacking energy: -136.311 Base-Backbone interact. energy: 1.361 local terms energy: -148.155919 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -43.192 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: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -398.625598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.625598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.784889 (E_RNA) where: Base-Base interactions energy: -273.298 where: short stacking energy: -112.449 Base-Backbone interact. energy: -0.239 local terms energy: -125.248089 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -397.915364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.915364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.935972 (E_RNA) where: Base-Base interactions energy: -270.022 where: short stacking energy: -124.671 Base-Backbone interact. energy: 0.695 local terms energy: -128.608898 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -30.821 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: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -370.459485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.459485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.499934 (E_RNA) where: Base-Base interactions energy: -252.302 where: short stacking energy: -115.427 Base-Backbone interact. energy: -1.001 local terms energy: -117.197004 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -367.220313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.220313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.619320 (E_RNA) where: Base-Base interactions energy: -250.224 where: short stacking energy: -109.107 Base-Backbone interact. energy: -0.224 local terms energy: -117.171608 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -347.990481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.990481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.392158 (E_RNA) where: Base-Base interactions energy: -233.745 where: short stacking energy: -100.971 Base-Backbone interact. energy: -0.189 local terms energy: -114.459002 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -20.298 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: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -343.910393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.910393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.148529 (E_RNA) where: Base-Base interactions energy: -227.013 where: short stacking energy: -97.580 Base-Backbone interact. energy: 0.374 local terms energy: -117.509563 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -21.494 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: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -330.566819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.566819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.691200 (E_RNA) where: Base-Base interactions energy: -225.553 where: short stacking energy: -93.792 Base-Backbone interact. energy: -0.771 local terms energy: -104.367593 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -23.514 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: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -455.117971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.117971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.390779 (E_RNA) where: Base-Base interactions energy: -319.353 where: short stacking energy: -135.303 Base-Backbone interact. energy: -0.631 local terms energy: -135.406730 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -427.231000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.231000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.368418 (E_RNA) where: Base-Base interactions energy: -290.755 where: short stacking energy: -126.229 Base-Backbone interact. energy: -1.163 local terms energy: -135.450285 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -418.391143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.391143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.518589 (E_RNA) where: Base-Base interactions energy: -283.677 where: short stacking energy: -132.833 Base-Backbone interact. energy: -0.014 local terms energy: -134.827542 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -411.792027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.792027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.970700 (E_RNA) where: Base-Base interactions energy: -280.662 where: short stacking energy: -122.093 Base-Backbone interact. energy: -0.642 local terms energy: -130.666097 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -393.989427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.989427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.228875 (E_RNA) where: Base-Base interactions energy: -272.966 where: short stacking energy: -129.423 Base-Backbone interact. energy: 1.446 local terms energy: -122.708683 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -363.629953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.629953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.913973 (E_RNA) where: Base-Base interactions energy: -239.665 where: short stacking energy: -99.644 Base-Backbone interact. energy: -0.980 local terms energy: -123.269499 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -21.809 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: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -352.068826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.068826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.105680 (E_RNA) where: Base-Base interactions energy: -237.196 where: short stacking energy: -96.003 Base-Backbone interact. energy: -0.561 local terms energy: -114.349522 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -21.307 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: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -370.365188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.365188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.466075 (E_RNA) where: Base-Base interactions energy: -241.562 where: short stacking energy: -112.498 Base-Backbone interact. energy: -0.086 local terms energy: -128.818414 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -34.721 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: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -340.226205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.226205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.332468 (E_RNA) where: Base-Base interactions energy: -224.860 where: short stacking energy: -100.913 Base-Backbone interact. energy: 0.081 local terms energy: -115.553644 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -24.037 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: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -309.395452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.395452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.248571 (E_RNA) where: Base-Base interactions energy: -215.568 where: short stacking energy: -83.356 Base-Backbone interact. energy: -0.566 local terms energy: -94.114402 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -19.043 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: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -467.443677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.443677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.946506 (E_RNA) where: Base-Base interactions energy: -322.355 where: short stacking energy: -140.392 Base-Backbone interact. energy: -1.047 local terms energy: -144.544435 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -41.544 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: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -441.233030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.233030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.354262 (E_RNA) where: Base-Base interactions energy: -302.384 where: short stacking energy: -132.437 Base-Backbone interact. energy: 1.024 local terms energy: -139.994441 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -425.781491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.781491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.165210 (E_RNA) where: Base-Base interactions energy: -277.351 where: short stacking energy: -128.270 Base-Backbone interact. energy: -0.391 local terms energy: -148.422428 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -423.365381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.365381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.447234 (E_RNA) where: Base-Base interactions energy: -286.787 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.050 local terms energy: -136.610890 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -39.177 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: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -400.290916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.290916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.717619 (E_RNA) where: Base-Base interactions energy: -270.046 where: short stacking energy: -115.120 Base-Backbone interact. energy: 1.109 local terms energy: -131.780547 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -392.382241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.382241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.822814 (E_RNA) where: Base-Base interactions energy: -254.323 where: short stacking energy: -124.621 Base-Backbone interact. energy: -0.102 local terms energy: -138.397651 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -366.117196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.117196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.265527 (E_RNA) where: Base-Base interactions energy: -240.697 where: short stacking energy: -107.521 Base-Backbone interact. energy: -1.697 local terms energy: -123.871282 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -357.133059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.133059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.729525 (E_RNA) where: Base-Base interactions energy: -230.770 where: short stacking energy: -105.385 Base-Backbone interact. energy: 1.031 local terms energy: -127.990924 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -352.227134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.227134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.420150 (E_RNA) where: Base-Base interactions energy: -237.322 where: short stacking energy: -104.928 Base-Backbone interact. energy: -0.150 local terms energy: -114.948303 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -22.108 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: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -333.707949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.707949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.284430 (E_RNA) where: Base-Base interactions energy: -232.952 where: short stacking energy: -98.364 Base-Backbone interact. energy: 0.940 local terms energy: -102.272873 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -458.315462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.315462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.627839 (E_RNA) where: Base-Base interactions energy: -308.814 where: short stacking energy: -132.314 Base-Backbone interact. energy: -1.342 local terms energy: -148.471141 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -436.296141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.296141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.451457 (E_RNA) where: Base-Base interactions energy: -288.688 where: short stacking energy: -135.885 Base-Backbone interact. energy: -0.198 local terms energy: -147.565183 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -35.684 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: 406 Temperature: 1.000000 Total energy: -433.967114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.967114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.047113 (E_RNA) where: Base-Base interactions energy: -294.487 where: short stacking energy: -133.228 Base-Backbone interact. energy: -0.039 local terms energy: -139.521769 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -37.273 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: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -417.273634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.273634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.495055 (E_RNA) where: Base-Base interactions energy: -276.905 where: short stacking energy: -121.556 Base-Backbone interact. energy: -0.420 local terms energy: -140.170302 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -38.043 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: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -393.573389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.573389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.881307 (E_RNA) where: Base-Base interactions energy: -254.883 where: short stacking energy: -116.181 Base-Backbone interact. energy: -0.183 local terms energy: -138.815598 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -31.347 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: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -373.545934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.545934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.241657 (E_RNA) where: Base-Base interactions energy: -257.310 where: short stacking energy: -112.377 Base-Backbone interact. energy: -0.114 local terms energy: -116.816966 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -369.466658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.466658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.604456 (E_RNA) where: Base-Base interactions energy: -249.488 where: short stacking energy: -102.206 Base-Backbone interact. energy: -1.107 local terms energy: -119.008968 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -25.091 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: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -352.183901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.183901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.733210 (E_RNA) where: Base-Base interactions energy: -245.749 where: short stacking energy: -107.305 Base-Backbone interact. energy: -0.338 local terms energy: -106.646607 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -313.860653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.860653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.774159 (E_RNA) where: Base-Base interactions energy: -214.750 where: short stacking energy: -92.621 Base-Backbone interact. energy: -0.364 local terms energy: -102.659691 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -314.181282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.181282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.920396 (E_RNA) where: Base-Base interactions energy: -214.555 where: short stacking energy: -94.605 Base-Backbone interact. energy: -0.127 local terms energy: -100.239174 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -20.703 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: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -457.900950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.900950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.499755 (E_RNA) where: Base-Base interactions energy: -304.371 where: short stacking energy: -129.601 Base-Backbone interact. energy: 2.013 local terms energy: -156.141450 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -426.766742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.766742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.863165 (E_RNA) where: Base-Base interactions energy: -283.018 where: short stacking energy: -129.168 Base-Backbone interact. energy: -0.613 local terms energy: -143.231543 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -41.139 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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -440.250500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.250500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.390894 (E_RNA) where: Base-Base interactions energy: -291.489 where: short stacking energy: -128.920 Base-Backbone interact. energy: -0.748 local terms energy: -148.152957 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -413.328838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.328838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.384136 (E_RNA) where: Base-Base interactions energy: -284.507 where: short stacking energy: -117.903 Base-Backbone interact. energy: 0.043 local terms energy: -128.920078 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -416.297402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.297402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.373912 (E_RNA) where: Base-Base interactions energy: -275.975 where: short stacking energy: -129.141 Base-Backbone interact. energy: -0.668 local terms energy: -139.730861 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -380.906150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.906150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.984983 (E_RNA) where: Base-Base interactions energy: -259.766 where: short stacking energy: -116.902 Base-Backbone interact. energy: -0.517 local terms energy: -120.701561 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -357.426388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.426388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.149291 (E_RNA) where: Base-Base interactions energy: -232.745 where: short stacking energy: -93.435 Base-Backbone interact. energy: -0.550 local terms energy: -124.853735 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -338.548352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.548352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.125466 (E_RNA) where: Base-Base interactions energy: -218.328 where: short stacking energy: -95.964 Base-Backbone interact. energy: 0.251 local terms energy: -121.048876 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -25.442 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: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -329.373095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.373095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.590403 (E_RNA) where: Base-Base interactions energy: -219.569 where: short stacking energy: -90.051 Base-Backbone interact. energy: -0.288 local terms energy: -109.733066 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -15.759 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: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -353.474964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.474964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.560311 (E_RNA) where: Base-Base interactions energy: -233.657 where: short stacking energy: -93.618 Base-Backbone interact. energy: -1.039 local terms energy: -118.864658 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -26.206 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: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -458.513042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.513042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.639122 (E_RNA) where: Base-Base interactions energy: -315.022 where: short stacking energy: -132.570 Base-Backbone interact. energy: -0.549 local terms energy: -143.068253 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -39.373 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: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -433.308395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.308395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.364730 (E_RNA) where: Base-Base interactions energy: -291.392 where: short stacking energy: -132.228 Base-Backbone interact. energy: -1.607 local terms energy: -140.365734 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -435.568213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.568213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.610352 (E_RNA) where: Base-Base interactions energy: -293.685 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.339 local terms energy: -143.586355 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -409.524401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.524401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.756020 (E_RNA) where: Base-Base interactions energy: -283.082 where: short stacking energy: -127.980 Base-Backbone interact. energy: -0.543 local terms energy: -126.131062 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -32.830 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: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -393.067294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.067294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.210570 (E_RNA) where: Base-Base interactions energy: -267.254 where: short stacking energy: -120.053 Base-Backbone interact. energy: -0.688 local terms energy: -125.269407 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -31.778 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: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -384.372589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.372589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.452706 (E_RNA) where: Base-Base interactions energy: -255.382 where: short stacking energy: -117.100 Base-Backbone interact. energy: -0.512 local terms energy: -128.558026 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -357.802236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.802236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.142833 (E_RNA) where: Base-Base interactions energy: -242.817 where: short stacking energy: -101.332 Base-Backbone interact. energy: -1.577 local terms energy: -113.748924 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -370.766863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.766863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.030839 (E_RNA) where: Base-Base interactions energy: -248.956 where: short stacking energy: -104.682 Base-Backbone interact. energy: -0.979 local terms energy: -121.095680 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -337.688297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.688297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.043733 (E_RNA) where: Base-Base interactions energy: -230.261 where: short stacking energy: -101.745 Base-Backbone interact. energy: -0.872 local terms energy: -106.910687 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -29.015 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: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -337.572949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.572949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.683625 (E_RNA) where: Base-Base interactions energy: -232.450 where: short stacking energy: -97.182 Base-Backbone interact. energy: -1.393 local terms energy: -103.840722 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -454.925460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.925460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.993399 (E_RNA) where: Base-Base interactions energy: -306.567 where: short stacking energy: -127.852 Base-Backbone interact. energy: -0.718 local terms energy: -147.708591 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -450.982597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.982597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.040384 (E_RNA) where: Base-Base interactions energy: -301.220 where: short stacking energy: -132.392 Base-Backbone interact. energy: -0.023 local terms energy: -149.796972 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -39.195 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: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -420.913055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.913055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.913055 (E_RNA) where: Base-Base interactions energy: -281.153 where: short stacking energy: -132.449 Base-Backbone interact. energy: -0.875 local terms energy: -138.885669 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -420.873651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.873651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.017101 (E_RNA) where: Base-Base interactions energy: -283.116 where: short stacking energy: -128.508 Base-Backbone interact. energy: -0.150 local terms energy: -137.751696 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -398.630503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.630503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.108705 (E_RNA) where: Base-Base interactions energy: -276.068 where: short stacking energy: -124.944 Base-Backbone interact. energy: -0.073 local terms energy: -122.968195 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -364.170836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.170836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.533762 (E_RNA) where: Base-Base interactions energy: -251.176 where: short stacking energy: -106.869 Base-Backbone interact. energy: -0.109 local terms energy: -113.249485 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -24.451 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: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -360.460256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.460256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.039689 (E_RNA) where: Base-Base interactions energy: -242.068 where: short stacking energy: -106.054 Base-Backbone interact. energy: -1.671 local terms energy: -117.299958 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -336.183111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.183111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.581494 (E_RNA) where: Base-Base interactions energy: -219.528 where: short stacking energy: -99.401 Base-Backbone interact. energy: -0.180 local terms energy: -116.874025 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -23.486 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: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -342.696613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.696613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.990780 (E_RNA) where: Base-Base interactions energy: -226.109 where: short stacking energy: -100.226 Base-Backbone interact. energy: -0.223 local terms energy: -116.658477 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -22.274 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: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -329.142287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.142287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.537790 (E_RNA) where: Base-Base interactions energy: -225.826 where: short stacking energy: -96.913 Base-Backbone interact. energy: -0.880 local terms energy: -102.831565 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -24.395 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: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -458.286390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.286390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.381172 (E_RNA) where: Base-Base interactions energy: -306.053 where: short stacking energy: -137.011 Base-Backbone interact. energy: -0.242 local terms energy: -152.086145 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -452.775495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.775495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.817712 (E_RNA) where: Base-Base interactions energy: -315.865 where: short stacking energy: -139.560 Base-Backbone interact. energy: -0.449 local terms energy: -136.504572 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -414.580271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.580271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.649544 (E_RNA) where: Base-Base interactions energy: -287.615 where: short stacking energy: -126.790 Base-Backbone interact. energy: -1.421 local terms energy: -125.614106 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -407.756532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.756532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.097216 (E_RNA) where: Base-Base interactions energy: -275.372 where: short stacking energy: -121.619 Base-Backbone interact. energy: -0.156 local terms energy: -132.569727 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -389.918106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.918106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.347936 (E_RNA) where: Base-Base interactions energy: -248.321 where: short stacking energy: -113.285 Base-Backbone interact. energy: -0.103 local terms energy: -141.923483 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -393.641774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.641774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.721622 (E_RNA) where: Base-Base interactions energy: -263.321 where: short stacking energy: -116.871 Base-Backbone interact. energy: -0.585 local terms energy: -129.816219 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -352.448434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.448434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.668668 (E_RNA) where: Base-Base interactions energy: -234.218 where: short stacking energy: -94.765 Base-Backbone interact. energy: -1.219 local terms energy: -117.231456 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -340.989876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.989876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.760171 (E_RNA) where: Base-Base interactions energy: -222.078 where: short stacking energy: -98.701 Base-Backbone interact. energy: -0.384 local terms energy: -119.298177 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -373.055848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.055848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.449238 (E_RNA) where: Base-Base interactions energy: -240.267 where: short stacking energy: -110.133 Base-Backbone interact. energy: -0.617 local terms energy: -132.564694 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -327.694451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.694451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.466923 (E_RNA) where: Base-Base interactions energy: -209.845 where: short stacking energy: -88.877 Base-Backbone interact. energy: -0.635 local terms energy: -117.986935 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -24.804 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: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -454.300444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.300444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.366938 (E_RNA) where: Base-Base interactions energy: -304.365 where: short stacking energy: -139.526 Base-Backbone interact. energy: -0.181 local terms energy: -149.821136 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -438.574643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.574643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.639666 (E_RNA) where: Base-Base interactions energy: -294.010 where: short stacking energy: -134.021 Base-Backbone interact. energy: -0.098 local terms energy: -144.531395 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -453.652484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.652484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.797512 (E_RNA) where: Base-Base interactions energy: -306.843 where: short stacking energy: -123.160 Base-Backbone interact. energy: -1.218 local terms energy: -145.736022 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -37.123 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: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -427.128670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.128670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.252206 (E_RNA) where: Base-Base interactions energy: -283.604 where: short stacking energy: -119.052 Base-Backbone interact. energy: 0.554 local terms energy: -144.202214 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -41.548 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -402.393658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.393658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.037672 (E_RNA) where: Base-Base interactions energy: -269.139 where: short stacking energy: -116.420 Base-Backbone interact. energy: 0.058 local terms energy: -133.956529 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -32.459 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: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -385.080081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.080081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.395450 (E_RNA) where: Base-Base interactions energy: -253.251 where: short stacking energy: -112.475 Base-Backbone interact. energy: 0.086 local terms energy: -132.231081 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -32.929 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: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -363.678732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.678732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.232221 (E_RNA) where: Base-Base interactions energy: -245.725 where: short stacking energy: -107.618 Base-Backbone interact. energy: -1.507 local terms energy: -117.000284 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -28.753 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: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -349.325190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.325190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.738645 (E_RNA) where: Base-Base interactions energy: -228.972 where: short stacking energy: -93.986 Base-Backbone interact. energy: -0.315 local terms energy: -120.452067 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -355.846363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.846363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.012870 (E_RNA) where: Base-Base interactions energy: -258.653 where: short stacking energy: -114.341 Base-Backbone interact. energy: -0.243 local terms energy: -97.116501 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -23.598 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: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -337.472842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.472842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.659748 (E_RNA) where: Base-Base interactions energy: -227.452 where: short stacking energy: -97.797 Base-Backbone interact. energy: -1.029 local terms energy: -109.179308 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -447.549696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.549696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.669759 (E_RNA) where: Base-Base interactions energy: -305.141 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.926 local terms energy: -141.603260 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -426.316082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.316082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.590050 (E_RNA) where: Base-Base interactions energy: -282.203 where: short stacking energy: -121.209 Base-Backbone interact. energy: -1.276 local terms energy: -143.110637 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -446.518624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.518624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.629812 (E_RNA) where: Base-Base interactions energy: -308.492 where: short stacking energy: -129.388 Base-Backbone interact. energy: -0.405 local terms energy: -137.733327 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -34.332 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: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -434.765926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.765926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.838014 (E_RNA) where: Base-Base interactions energy: -296.163 where: short stacking energy: -130.837 Base-Backbone interact. energy: -0.191 local terms energy: -138.483986 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -404.145148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.145148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.255462 (E_RNA) where: Base-Base interactions energy: -279.577 where: short stacking energy: -129.917 Base-Backbone interact. energy: -0.131 local terms energy: -124.547722 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -385.092718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.092718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.127045 (E_RNA) where: Base-Base interactions energy: -252.252 where: short stacking energy: -106.298 Base-Backbone interact. energy: -0.060 local terms energy: -132.815691 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -30.225 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: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -357.848036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.848036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.091020 (E_RNA) where: Base-Base interactions energy: -231.386 where: short stacking energy: -99.192 Base-Backbone interact. energy: -1.063 local terms energy: -125.641964 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -368.181255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.181255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.439211 (E_RNA) where: Base-Base interactions energy: -252.877 where: short stacking energy: -106.852 Base-Backbone interact. energy: -0.000 local terms energy: -115.562140 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -337.126542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.126542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.264575 (E_RNA) where: Base-Base interactions energy: -220.243 where: short stacking energy: -107.088 Base-Backbone interact. energy: -0.013 local terms energy: -117.008716 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -30.651 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: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -355.716117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.716117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.991942 (E_RNA) where: Base-Base interactions energy: -250.997 where: short stacking energy: -113.178 Base-Backbone interact. energy: -1.064 local terms energy: -103.931031 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -31.376 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: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -455.813221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.813221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.145621 (E_RNA) where: Base-Base interactions energy: -300.814 where: short stacking energy: -129.144 Base-Backbone interact. energy: -1.309 local terms energy: -154.022923 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -37.957 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: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -446.669694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.669694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.809189 (E_RNA) where: Base-Base interactions energy: -295.924 where: short stacking energy: -130.694 Base-Backbone interact. energy: -0.456 local terms energy: -150.429173 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -43.689 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: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -445.881935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.881935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.163073 (E_RNA) where: Base-Base interactions energy: -304.316 where: short stacking energy: -118.874 Base-Backbone interact. energy: -0.340 local terms energy: -141.506891 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -433.095036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.095036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.481529 (E_RNA) where: Base-Base interactions energy: -293.351 where: short stacking energy: -128.881 Base-Backbone interact. energy: -1.156 local terms energy: -138.973922 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -379.302054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.302054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.639644 (E_RNA) where: Base-Base interactions energy: -265.264 where: short stacking energy: -119.707 Base-Backbone interact. energy: -0.072 local terms energy: -114.303841 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -28.072 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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -374.840288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.840288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.487445 (E_RNA) where: Base-Base interactions energy: -256.802 where: short stacking energy: -117.000 Base-Backbone interact. energy: -0.594 local terms energy: -118.091801 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -23.882 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: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -365.493975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.493975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.672110 (E_RNA) where: Base-Base interactions energy: -245.093 where: short stacking energy: -110.983 Base-Backbone interact. energy: -1.806 local terms energy: -118.773017 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -353.205407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.205407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.564508 (E_RNA) where: Base-Base interactions energy: -240.479 where: short stacking energy: -98.340 Base-Backbone interact. energy: -0.363 local terms energy: -112.722379 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -329.989094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.989094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.501019 (E_RNA) where: Base-Base interactions energy: -212.718 where: short stacking energy: -78.390 Base-Backbone interact. energy: 0.855 local terms energy: -118.638061 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -339.010298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.010298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.577320 (E_RNA) where: Base-Base interactions energy: -224.813 where: short stacking energy: -94.131 Base-Backbone interact. energy: -0.138 local terms energy: -114.626177 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -23.000 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: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -451.539699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.539699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.665449 (E_RNA) where: Base-Base interactions energy: -306.213 where: short stacking energy: -139.149 Base-Backbone interact. energy: -0.561 local terms energy: -144.891540 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -37.130 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: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -445.350902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.350902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.427512 (E_RNA) where: Base-Base interactions energy: -296.179 where: short stacking energy: -129.709 Base-Backbone interact. energy: -0.775 local terms energy: -148.474027 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -37.147 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: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -455.842672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.842672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.158290 (E_RNA) where: Base-Base interactions energy: -312.235 where: short stacking energy: -148.625 Base-Backbone interact. energy: -0.582 local terms energy: -143.341717 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -425.361323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.361323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.361323 (E_RNA) where: Base-Base interactions energy: -293.902 where: short stacking energy: -133.705 Base-Backbone interact. energy: -0.322 local terms energy: -131.137776 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -34.622 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: 414 Temperature: 1.100000 Total energy: -378.375774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.375774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.512510 (E_RNA) where: Base-Base interactions energy: -247.491 where: short stacking energy: -101.806 Base-Backbone interact. energy: -1.155 local terms energy: -129.865905 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -29.692 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -382.372271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.372271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.681288 (E_RNA) where: Base-Base interactions energy: -253.077 where: short stacking energy: -102.908 Base-Backbone interact. energy: -0.167 local terms energy: -129.436647 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -29.828 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: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -367.702738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.702738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.804262 (E_RNA) where: Base-Base interactions energy: -246.407 where: short stacking energy: -103.058 Base-Backbone interact. energy: -0.204 local terms energy: -121.193014 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -26.838 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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -327.836774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.836774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.897128 (E_RNA) where: Base-Base interactions energy: -212.468 where: short stacking energy: -84.355 Base-Backbone interact. energy: -1.631 local terms energy: -113.797663 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -21.044 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -328.733586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.733586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.824057 (E_RNA) where: Base-Base interactions energy: -234.688 where: short stacking energy: -101.893 Base-Backbone interact. energy: -0.362 local terms energy: -93.774376 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -326.752074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.752074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.935355 (E_RNA) where: Base-Base interactions energy: -220.703 where: short stacking energy: -96.749 Base-Backbone interact. energy: -0.559 local terms energy: -105.673149 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -454.888835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.888835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.046061 (E_RNA) where: Base-Base interactions energy: -306.972 where: short stacking energy: -144.318 Base-Backbone interact. energy: -0.112 local terms energy: -147.962697 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -453.674334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.674334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.064467 (E_RNA) where: Base-Base interactions energy: -307.563 where: short stacking energy: -146.614 Base-Backbone interact. energy: 1.360 local terms energy: -147.861181 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -426.198374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.198374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.404019 (E_RNA) where: Base-Base interactions energy: -289.147 where: short stacking energy: -132.355 Base-Backbone interact. energy: -0.279 local terms energy: -136.977972 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -33.802 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: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -442.260286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.260286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.718088 (E_RNA) where: Base-Base interactions energy: -305.623 where: short stacking energy: -126.618 Base-Backbone interact. energy: -1.059 local terms energy: -136.035497 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -38.485 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: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -394.495430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.495430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.689734 (E_RNA) where: Base-Base interactions energy: -263.064 where: short stacking energy: -110.120 Base-Backbone interact. energy: -1.217 local terms energy: -130.408627 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -31.920 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: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -389.534903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.534903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.736543 (E_RNA) where: Base-Base interactions energy: -269.716 where: short stacking energy: -114.375 Base-Backbone interact. energy: 3.465 local terms energy: -123.486203 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -32.116 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: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -357.938870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.938870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.230762 (E_RNA) where: Base-Base interactions energy: -250.936 where: short stacking energy: -114.469 Base-Backbone interact. energy: 0.745 local terms energy: -108.039825 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -27.232 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -340.818964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.818964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.595317 (E_RNA) where: Base-Base interactions energy: -233.306 where: short stacking energy: -92.893 Base-Backbone interact. energy: -0.027 local terms energy: -109.262045 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -331.112544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.112544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.401033 (E_RNA) where: Base-Base interactions energy: -232.748 where: short stacking energy: -103.570 Base-Backbone interact. energy: -0.470 local terms energy: -98.182741 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -20.053 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: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -328.699033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.699033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.953455 (E_RNA) where: Base-Base interactions energy: -225.456 where: short stacking energy: -95.898 Base-Backbone interact. energy: 0.054 local terms energy: -103.550803 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -460.527873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.527873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.690217 (E_RNA) where: Base-Base interactions energy: -314.105 where: short stacking energy: -133.083 Base-Backbone interact. energy: -0.317 local terms energy: -146.267980 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -39.682 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: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -454.177000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.177000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.328753 (E_RNA) where: Base-Base interactions energy: -316.249 where: short stacking energy: -140.581 Base-Backbone interact. energy: -0.186 local terms energy: -137.893898 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -40.384 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: 416 Temperature: 1.000000 Total energy: -442.024187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.024187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.132737 (E_RNA) where: Base-Base interactions energy: -301.199 where: short stacking energy: -126.837 Base-Backbone interact. energy: -0.231 local terms energy: -140.702903 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -405.662434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.662434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.855694 (E_RNA) where: Base-Base interactions energy: -272.570 where: short stacking energy: -120.766 Base-Backbone interact. energy: 0.379 local terms energy: -133.665471 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -406.814185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.814185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.983559 (E_RNA) where: Base-Base interactions energy: -271.174 where: short stacking energy: -109.912 Base-Backbone interact. energy: -0.607 local terms energy: -135.202596 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -31.595 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: 416 Temperature: 1.150000 Total energy: -373.774610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.774610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.218363 (E_RNA) where: Base-Base interactions energy: -243.015 where: short stacking energy: -99.373 Base-Backbone interact. energy: 0.773 local terms energy: -131.976321 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -400.454828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.454828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.524579 (E_RNA) where: Base-Base interactions energy: -268.202 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.393 local terms energy: -131.929511 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -356.700631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.700631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.143534 (E_RNA) where: Base-Base interactions energy: -248.168 where: short stacking energy: -104.524 Base-Backbone interact. energy: -0.064 local terms energy: -108.911958 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -346.439915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.439915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.690131 (E_RNA) where: Base-Base interactions energy: -238.516 where: short stacking energy: -102.888 Base-Backbone interact. energy: -0.282 local terms energy: -107.892006 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -319.182174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.182174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.689485 (E_RNA) where: Base-Base interactions energy: -216.284 where: short stacking energy: -87.501 Base-Backbone interact. energy: 1.112 local terms energy: -104.518104 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -20.851 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: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -452.460144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.460144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.531550 (E_RNA) where: Base-Base interactions energy: -306.842 where: short stacking energy: -136.252 Base-Backbone interact. energy: -0.653 local terms energy: -145.036656 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -460.253742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.253742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.613910 (E_RNA) where: Base-Base interactions energy: -315.687 where: short stacking energy: -144.718 Base-Backbone interact. energy: -1.128 local terms energy: -143.798450 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -42.634 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: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -449.643102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.643102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.877517 (E_RNA) where: Base-Base interactions energy: -299.949 where: short stacking energy: -135.966 Base-Backbone interact. energy: -0.308 local terms energy: -149.620031 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -413.154377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.154377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.244176 (E_RNA) where: Base-Base interactions energy: -277.953 where: short stacking energy: -124.571 Base-Backbone interact. energy: -0.385 local terms energy: -134.906624 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -387.785267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.785267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.865049 (E_RNA) where: Base-Base interactions energy: -263.165 where: short stacking energy: -107.690 Base-Backbone interact. energy: -0.193 local terms energy: -124.506813 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -30.074 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: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -378.404857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.404857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.630066 (E_RNA) where: Base-Base interactions energy: -253.838 where: short stacking energy: -107.942 Base-Backbone interact. energy: -1.105 local terms energy: -123.687448 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -375.347970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.347970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.623033 (E_RNA) where: Base-Base interactions energy: -252.074 where: short stacking energy: -112.448 Base-Backbone interact. energy: -0.435 local terms energy: -123.114020 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -361.807396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.807396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.985922 (E_RNA) where: Base-Base interactions energy: -242.532 where: short stacking energy: -112.807 Base-Backbone interact. energy: -0.393 local terms energy: -119.061630 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -334.338944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.338944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.634881 (E_RNA) where: Base-Base interactions energy: -224.654 where: short stacking energy: -100.256 Base-Backbone interact. energy: -1.398 local terms energy: -108.582703 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -33.351 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: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -321.972648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.972648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.216058 (E_RNA) where: Base-Base interactions energy: -229.385 where: short stacking energy: -93.238 Base-Backbone interact. energy: -0.671 local terms energy: -92.160410 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -477.626688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.626688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.716771 (E_RNA) where: Base-Base interactions energy: -318.408 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.121 local terms energy: -159.188423 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -448.675747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.675747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.033818 (E_RNA) where: Base-Base interactions energy: -299.614 where: short stacking energy: -135.055 Base-Backbone interact. energy: -1.073 local terms energy: -148.346794 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -456.227566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.227566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.439115 (E_RNA) where: Base-Base interactions energy: -315.575 where: short stacking energy: -126.839 Base-Backbone interact. energy: -0.148 local terms energy: -140.715762 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -35.328 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: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -438.531946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.531946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.615104 (E_RNA) where: Base-Base interactions energy: -298.179 where: short stacking energy: -135.275 Base-Backbone interact. energy: -0.259 local terms energy: -140.177355 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -40.330 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: 418 Temperature: 1.100000 Total energy: -401.221569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.221569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.468628 (E_RNA) where: Base-Base interactions energy: -279.900 where: short stacking energy: -116.372 Base-Backbone interact. energy: -0.276 local terms energy: -121.292754 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -376.865996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.865996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.095217 (E_RNA) where: Base-Base interactions energy: -255.826 where: short stacking energy: -106.205 Base-Backbone interact. energy: -0.088 local terms energy: -121.180568 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -379.648252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.648252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.754026 (E_RNA) where: Base-Base interactions energy: -250.400 where: short stacking energy: -113.889 Base-Backbone interact. energy: -0.574 local terms energy: -128.779706 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -31.979 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: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -339.967269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.967269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.284471 (E_RNA) where: Base-Base interactions energy: -232.092 where: short stacking energy: -104.051 Base-Backbone interact. energy: -0.430 local terms energy: -107.761751 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -345.730009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.730009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.240970 (E_RNA) where: Base-Base interactions energy: -239.926 where: short stacking energy: -103.469 Base-Backbone interact. energy: -0.153 local terms energy: -106.161644 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -323.856227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.856227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.091405 (E_RNA) where: Base-Base interactions energy: -216.997 where: short stacking energy: -102.087 Base-Backbone interact. energy: -0.888 local terms energy: -106.205998 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -20.434 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: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -469.814463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.814463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.908290 (E_RNA) where: Base-Base interactions energy: -317.716 where: short stacking energy: -147.584 Base-Backbone interact. energy: -0.483 local terms energy: -151.709760 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -448.971814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.971814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.988029 (E_RNA) where: Base-Base interactions energy: -312.513 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.551 local terms energy: -135.923315 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -438.331563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.331563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.412684 (E_RNA) where: Base-Base interactions energy: -298.083 where: short stacking energy: -129.434 Base-Backbone interact. energy: 0.358 local terms energy: -140.687663 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -38.466 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: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -408.768329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.768329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.870684 (E_RNA) where: Base-Base interactions energy: -276.625 where: short stacking energy: -130.855 Base-Backbone interact. energy: -1.409 local terms energy: -130.836109 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -395.624829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.624829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.095550 (E_RNA) where: Base-Base interactions energy: -258.613 where: short stacking energy: -114.141 Base-Backbone interact. energy: 1.828 local terms energy: -139.311181 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -31.990 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: 419 Temperature: 1.150000 Total energy: -382.335318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.335318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.916517 (E_RNA) where: Base-Base interactions energy: -256.090 where: short stacking energy: -113.901 Base-Backbone interact. energy: -0.741 local terms energy: -126.085479 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -371.256767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.256767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.394569 (E_RNA) where: Base-Base interactions energy: -247.758 where: short stacking energy: -100.689 Base-Backbone interact. energy: -0.345 local terms energy: -123.291557 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -29.893 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: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -355.518416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.518416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.647356 (E_RNA) where: Base-Base interactions energy: -251.671 where: short stacking energy: -115.463 Base-Backbone interact. energy: 0.914 local terms energy: -104.890318 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -340.990969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.990969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.195550 (E_RNA) where: Base-Base interactions energy: -216.273 where: short stacking energy: -95.581 Base-Backbone interact. energy: -1.313 local terms energy: -123.609032 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -22.754 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: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -325.432086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.432086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.439824 (E_RNA) where: Base-Base interactions energy: -220.946 where: short stacking energy: -99.310 Base-Backbone interact. energy: -0.137 local terms energy: -104.356793 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -476.833716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.833716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.988414 (E_RNA) where: Base-Base interactions energy: -332.174 where: short stacking energy: -147.043 Base-Backbone interact. energy: -0.108 local terms energy: -144.706395 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -455.145721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.145721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.154802 (E_RNA) where: Base-Base interactions energy: -316.197 where: short stacking energy: -138.407 Base-Backbone interact. energy: 0.611 local terms energy: -139.568830 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -441.241442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.241442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.262569 (E_RNA) where: Base-Base interactions energy: -297.840 where: short stacking energy: -124.362 Base-Backbone interact. energy: -0.237 local terms energy: -143.185279 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -36.488 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: 420 Temperature: 1.050000 Total energy: -427.838632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.838632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.193200 (E_RNA) where: Base-Base interactions energy: -290.958 where: short stacking energy: -125.793 Base-Backbone interact. energy: -0.964 local terms energy: -136.271104 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -400.844948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.844948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.579412 (E_RNA) where: Base-Base interactions energy: -275.899 where: short stacking energy: -128.169 Base-Backbone interact. energy: 0.790 local terms energy: -126.470805 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -398.117484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.117484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.161438 (E_RNA) where: Base-Base interactions energy: -274.527 where: short stacking energy: -120.481 Base-Backbone interact. energy: -0.038 local terms energy: -123.596865 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -36.772 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: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -381.721357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.721357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.798126 (E_RNA) where: Base-Base interactions energy: -251.133 where: short stacking energy: -111.499 Base-Backbone interact. energy: -0.011 local terms energy: -130.653544 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -28.779 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: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -361.769705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.769705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.968845 (E_RNA) where: Base-Base interactions energy: -246.446 where: short stacking energy: -115.905 Base-Backbone interact. energy: 1.337 local terms energy: -116.859766 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -332.549808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.549808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.792298 (E_RNA) where: Base-Base interactions energy: -232.428 where: short stacking energy: -94.305 Base-Backbone interact. energy: -0.017 local terms energy: -100.347474 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -328.820002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.820002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.050570 (E_RNA) where: Base-Base interactions energy: -210.636 where: short stacking energy: -81.226 Base-Backbone interact. energy: -1.379 local terms energy: -117.035042 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -465.863132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.863132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.012361 (E_RNA) where: Base-Base interactions energy: -316.398 where: short stacking energy: -140.985 Base-Backbone interact. energy: -1.039 local terms energy: -148.575737 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -39.416 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: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -459.988299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.988299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.036187 (E_RNA) where: Base-Base interactions energy: -310.337 where: short stacking energy: -132.106 Base-Backbone interact. energy: -0.744 local terms energy: -148.954630 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -462.299425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.299425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.754198 (E_RNA) where: Base-Base interactions energy: -316.610 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.684 local terms energy: -145.460050 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -43.448 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: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -425.333146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.333146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.745380 (E_RNA) where: Base-Base interactions energy: -289.352 where: short stacking energy: -123.959 Base-Backbone interact. energy: -0.395 local terms energy: -135.998124 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -40.690 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -402.840059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.840059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.953716 (E_RNA) where: Base-Base interactions energy: -276.225 where: short stacking energy: -116.394 Base-Backbone interact. energy: -0.724 local terms energy: -126.003985 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -373.535133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.535133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260238 (E_RNA) where: Base-Base interactions energy: -246.214 where: short stacking energy: -104.427 Base-Backbone interact. energy: -1.534 local terms energy: -126.512286 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -358.267438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.267438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.676210 (E_RNA) where: Base-Base interactions energy: -240.274 where: short stacking energy: -102.161 Base-Backbone interact. energy: -0.163 local terms energy: -118.238825 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -27.747 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: 421 Temperature: 1.250000 Total energy: -365.641057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.641057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.804016 (E_RNA) where: Base-Base interactions energy: -254.746 where: short stacking energy: -104.944 Base-Backbone interact. energy: 0.563 local terms energy: -111.620304 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -344.257202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.257202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.312435 (E_RNA) where: Base-Base interactions energy: -224.872 where: short stacking energy: -97.288 Base-Backbone interact. energy: -1.593 local terms energy: -117.847265 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -27.859 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: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -332.987219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.987219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.316305 (E_RNA) where: Base-Base interactions energy: -232.733 where: short stacking energy: -96.202 Base-Backbone interact. energy: -0.373 local terms energy: -100.210462 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -22.865 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: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -469.314136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.314136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.378131 (E_RNA) where: Base-Base interactions energy: -317.484 where: short stacking energy: -139.945 Base-Backbone interact. energy: -0.965 local terms energy: -150.929828 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -42.858 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: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -458.186370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.186370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.414566 (E_RNA) where: Base-Base interactions energy: -305.255 where: short stacking energy: -138.414 Base-Backbone interact. energy: -0.225 local terms energy: -152.934632 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -440.163521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.163521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.302716 (E_RNA) where: Base-Base interactions energy: -305.700 where: short stacking energy: -134.674 Base-Backbone interact. energy: -0.128 local terms energy: -134.474465 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -37.690 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: 422 Temperature: 1.050000 Total energy: -425.826495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.826495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.950441 (E_RNA) where: Base-Base interactions energy: -278.740 where: short stacking energy: -125.638 Base-Backbone interact. energy: -0.312 local terms energy: -146.898450 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -36.768 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: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -395.754243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.754243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.874104 (E_RNA) where: Base-Base interactions energy: -268.117 where: short stacking energy: -112.623 Base-Backbone interact. energy: -0.562 local terms energy: -127.194636 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -378.039170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.039170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.201834 (E_RNA) where: Base-Base interactions energy: -249.648 where: short stacking energy: -116.643 Base-Backbone interact. energy: 0.676 local terms energy: -129.229932 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -372.321531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.321531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.873620 (E_RNA) where: Base-Base interactions energy: -252.900 where: short stacking energy: -110.728 Base-Backbone interact. energy: -0.026 local terms energy: -119.947181 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -349.771591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.771591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.859007 (E_RNA) where: Base-Base interactions energy: -228.687 where: short stacking energy: -94.328 Base-Backbone interact. energy: -0.072 local terms energy: -121.100104 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -350.702847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.702847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.870065 (E_RNA) where: Base-Base interactions energy: -244.416 where: short stacking energy: -105.255 Base-Backbone interact. energy: -0.218 local terms energy: -106.236043 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -26.850 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: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -337.974021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.974021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.028856 (E_RNA) where: Base-Base interactions energy: -215.220 where: short stacking energy: -95.053 Base-Backbone interact. energy: -0.373 local terms energy: -122.436415 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -29.907 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: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -472.530729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.530729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.629805 (E_RNA) where: Base-Base interactions energy: -323.923 where: short stacking energy: -138.485 Base-Backbone interact. energy: -1.138 local terms energy: -147.569130 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -43.099 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: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -456.001200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.001200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.124276 (E_RNA) where: Base-Base interactions energy: -310.353 where: short stacking energy: -140.837 Base-Backbone interact. energy: 1.021 local terms energy: -146.792618 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -436.162955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.162955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.396946 (E_RNA) where: Base-Base interactions energy: -298.335 where: short stacking energy: -125.563 Base-Backbone interact. energy: -0.985 local terms energy: -137.077220 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -407.747640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.747640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.912621 (E_RNA) where: Base-Base interactions energy: -280.078 where: short stacking energy: -119.950 Base-Backbone interact. energy: 0.105 local terms energy: -127.940140 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -421.264440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.264440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.547463 (E_RNA) where: Base-Base interactions energy: -285.728 where: short stacking energy: -132.364 Base-Backbone interact. energy: -0.421 local terms energy: -135.398876 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -37.778 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: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -388.530965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.530965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.848873 (E_RNA) where: Base-Base interactions energy: -265.055 where: short stacking energy: -112.490 Base-Backbone interact. energy: -0.058 local terms energy: -123.735594 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -373.999792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.999792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.321172 (E_RNA) where: Base-Base interactions energy: -246.248 where: short stacking energy: -122.278 Base-Backbone interact. energy: -0.208 local terms energy: -127.865619 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -342.195711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.195711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.365796 (E_RNA) where: Base-Base interactions energy: -222.666 where: short stacking energy: -94.359 Base-Backbone interact. energy: -0.039 local terms energy: -119.660755 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -25.574 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: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -335.419721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.419721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.569060 (E_RNA) where: Base-Base interactions energy: -228.705 where: short stacking energy: -89.282 Base-Backbone interact. energy: -0.279 local terms energy: -106.585211 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -331.743383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.743383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.228973 (E_RNA) where: Base-Base interactions energy: -223.209 where: short stacking energy: -91.361 Base-Backbone interact. energy: 0.323 local terms energy: -109.343165 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -465.676090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.676090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.753769 (E_RNA) where: Base-Base interactions energy: -319.163 where: short stacking energy: -139.271 Base-Backbone interact. energy: -0.414 local terms energy: -146.176795 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -461.398338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.398338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.645306 (E_RNA) where: Base-Base interactions energy: -309.330 where: short stacking energy: -136.844 Base-Backbone interact. energy: -0.894 local terms energy: -151.421055 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -41.809 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: 424 Temperature: 1.000000 Total energy: -447.983170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.983170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.063126 (E_RNA) where: Base-Base interactions energy: -303.170 where: short stacking energy: -131.549 Base-Backbone interact. energy: -0.102 local terms energy: -144.791061 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -41.367 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: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -401.581794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.581794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.741162 (E_RNA) where: Base-Base interactions energy: -275.011 where: short stacking energy: -120.795 Base-Backbone interact. energy: -0.519 local terms energy: -126.211569 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -412.209459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.209459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.403118 (E_RNA) where: Base-Base interactions energy: -275.381 where: short stacking energy: -129.196 Base-Backbone interact. energy: -0.857 local terms energy: -136.165083 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -40.105 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: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -399.201810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.201810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.486752 (E_RNA) where: Base-Base interactions energy: -273.271 where: short stacking energy: -130.063 Base-Backbone interact. energy: 0.551 local terms energy: -126.766382 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -34.103 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: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -357.335276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.335276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.782511 (E_RNA) where: Base-Base interactions energy: -234.517 where: short stacking energy: -104.965 Base-Backbone interact. energy: -0.215 local terms energy: -123.050732 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -355.745890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.745890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.015956 (E_RNA) where: Base-Base interactions energy: -247.319 where: short stacking energy: -113.101 Base-Backbone interact. energy: 1.169 local terms energy: -109.865940 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -345.631641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.631641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.753625 (E_RNA) where: Base-Base interactions energy: -238.677 where: short stacking energy: -102.923 Base-Backbone interact. energy: -0.193 local terms energy: -106.883187 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -22.941 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: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -344.868991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.868991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.918475 (E_RNA) where: Base-Base interactions energy: -229.983 where: short stacking energy: -92.144 Base-Backbone interact. energy: -0.248 local terms energy: -114.688081 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -23.030 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: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -462.947872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.947872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.411656 (E_RNA) where: Base-Base interactions energy: -319.645 where: short stacking energy: -142.293 Base-Backbone interact. energy: 0.804 local terms energy: -144.569972 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -43.976 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: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -470.320437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.320437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.758462 (E_RNA) where: Base-Base interactions energy: -317.857 where: short stacking energy: -133.780 Base-Backbone interact. energy: -1.003 local terms energy: -151.898728 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -440.160244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.160244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.233059 (E_RNA) where: Base-Base interactions energy: -301.486 where: short stacking energy: -133.961 Base-Backbone interact. energy: -0.188 local terms energy: -138.558443 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -39.970 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: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -443.436068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.436068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.696982 (E_RNA) where: Base-Base interactions energy: -296.070 where: short stacking energy: -128.900 Base-Backbone interact. energy: -0.312 local terms energy: -147.314203 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -395.713230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.713230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.512633 (E_RNA) where: Base-Base interactions energy: -266.815 where: short stacking energy: -131.471 Base-Backbone interact. energy: 2.203 local terms energy: -131.900606 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -376.395971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.395971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.555407 (E_RNA) where: Base-Base interactions energy: -250.721 where: short stacking energy: -105.507 Base-Backbone interact. energy: -0.053 local terms energy: -125.781380 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -357.452946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.452946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.912790 (E_RNA) where: Base-Base interactions energy: -243.943 where: short stacking energy: -107.834 Base-Backbone interact. energy: -0.098 local terms energy: -113.872009 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -24.998 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -362.839744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.839744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.411802 (E_RNA) where: Base-Base interactions energy: -234.461 where: short stacking energy: -103.094 Base-Backbone interact. energy: -0.504 local terms energy: -128.447201 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -328.389464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.389464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.498425 (E_RNA) where: Base-Base interactions energy: -210.372 where: short stacking energy: -82.624 Base-Backbone interact. energy: -1.648 local terms energy: -116.478582 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -18.584 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: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -341.018307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.018307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.392071 (E_RNA) where: Base-Base interactions energy: -238.034 where: short stacking energy: -100.234 Base-Backbone interact. energy: 0.231 local terms energy: -103.588806 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -467.510340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.510340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.761229 (E_RNA) where: Base-Base interactions energy: -311.586 where: short stacking energy: -145.030 Base-Backbone interact. energy: -0.501 local terms energy: -155.674089 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -452.666611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.666611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.907389 (E_RNA) where: Base-Base interactions energy: -310.749 where: short stacking energy: -151.673 Base-Backbone interact. energy: 0.118 local terms energy: -142.275750 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -41.636 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: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -450.046526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.046526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098132 (E_RNA) where: Base-Base interactions energy: -307.667 where: short stacking energy: -141.799 Base-Backbone interact. energy: -0.133 local terms energy: -142.297921 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -41.911 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: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -408.069340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.069340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.083454 (E_RNA) where: Base-Base interactions energy: -273.210 where: short stacking energy: -110.749 Base-Backbone interact. energy: 0.064 local terms energy: -134.937579 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -28.544 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: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -389.233251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.233251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.495806 (E_RNA) where: Base-Base interactions energy: -266.347 where: short stacking energy: -110.417 Base-Backbone interact. energy: -0.354 local terms energy: -122.794730 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -387.614862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.614862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.406864 (E_RNA) where: Base-Base interactions energy: -271.449 where: short stacking energy: -108.987 Base-Backbone interact. energy: -1.112 local terms energy: -115.845812 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -32.230 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: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -366.732635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.732635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.976500 (E_RNA) where: Base-Base interactions energy: -257.435 where: short stacking energy: -100.425 Base-Backbone interact. energy: 0.586 local terms energy: -110.127727 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -360.004316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.004316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.355662 (E_RNA) where: Base-Base interactions energy: -229.987 where: short stacking energy: -100.585 Base-Backbone interact. energy: -0.097 local terms energy: -130.271311 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -30.057 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: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -367.591974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.591974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.716652 (E_RNA) where: Base-Base interactions energy: -247.131 where: short stacking energy: -112.320 Base-Backbone interact. energy: -0.502 local terms energy: -120.083285 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -27.600 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: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -327.134536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.134536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.445160 (E_RNA) where: Base-Base interactions energy: -222.771 where: short stacking energy: -93.416 Base-Backbone interact. energy: 0.474 local terms energy: -105.148375 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -459.324677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.324677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.641256 (E_RNA) where: Base-Base interactions energy: -297.780 where: short stacking energy: -151.829 Base-Backbone interact. energy: -0.028 local terms energy: -161.833795 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -441.689691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.689691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.880686 (E_RNA) where: Base-Base interactions energy: -293.952 where: short stacking energy: -131.248 Base-Backbone interact. energy: -0.080 local terms energy: -147.849087 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -443.691641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.691641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.947847 (E_RNA) where: Base-Base interactions energy: -295.889 where: short stacking energy: -124.640 Base-Backbone interact. energy: -0.037 local terms energy: -148.022150 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -40.692 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: 427 Temperature: 1.050000 Total energy: -420.301679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.301679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.325083 (E_RNA) where: Base-Base interactions energy: -293.080 where: short stacking energy: -117.577 Base-Backbone interact. energy: -0.419 local terms energy: -126.826261 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -27.242 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: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -386.069236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.069236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.279142 (E_RNA) where: Base-Base interactions energy: -252.327 where: short stacking energy: -113.798 Base-Backbone interact. energy: -1.914 local terms energy: -132.038765 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -389.828801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.828801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.045054 (E_RNA) where: Base-Base interactions energy: -255.209 where: short stacking energy: -110.056 Base-Backbone interact. energy: -1.299 local terms energy: -133.537899 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -32.457 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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -372.263006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.263006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.277121 (E_RNA) where: Base-Base interactions energy: -242.759 where: short stacking energy: -99.038 Base-Backbone interact. energy: 0.679 local terms energy: -130.196736 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -27.464 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: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -348.678786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.678786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.511193 (E_RNA) where: Base-Base interactions energy: -241.645 where: short stacking energy: -98.940 Base-Backbone interact. energy: -0.490 local terms energy: -107.375832 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -24.125 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: 427 Temperature: 1.300000 Total energy: -338.840911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.840911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.897786 (E_RNA) where: Base-Base interactions energy: -224.411 where: short stacking energy: -87.367 Base-Backbone interact. energy: 2.516 local terms energy: -117.002407 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -23.045 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: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -329.303323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.303323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.341553 (E_RNA) where: Base-Base interactions energy: -221.540 where: short stacking energy: -92.759 Base-Backbone interact. energy: -1.724 local terms energy: -106.077859 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -18.279 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: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -448.676442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.676442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.798867 (E_RNA) where: Base-Base interactions energy: -296.616 where: short stacking energy: -129.142 Base-Backbone interact. energy: -0.328 local terms energy: -151.854639 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -38.668 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: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -450.970938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.970938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.084134 (E_RNA) where: Base-Base interactions energy: -313.225 where: short stacking energy: -142.164 Base-Backbone interact. energy: -0.376 local terms energy: -137.483294 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -439.240502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.240502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.481092 (E_RNA) where: Base-Base interactions energy: -301.258 where: short stacking energy: -135.445 Base-Backbone interact. energy: 1.217 local terms energy: -139.439881 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -411.632838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.632838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.654251 (E_RNA) where: Base-Base interactions energy: -267.106 where: short stacking energy: -121.427 Base-Backbone interact. energy: -0.336 local terms energy: -144.212369 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -388.704188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.704188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.092088 (E_RNA) where: Base-Base interactions energy: -259.649 where: short stacking energy: -114.597 Base-Backbone interact. energy: -1.031 local terms energy: -128.411861 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -370.438132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.438132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.788538 (E_RNA) where: Base-Base interactions energy: -257.925 where: short stacking energy: -107.259 Base-Backbone interact. energy: -0.417 local terms energy: -112.446745 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -27.286 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -371.138596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.138596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.365288 (E_RNA) where: Base-Base interactions energy: -248.618 where: short stacking energy: -115.706 Base-Backbone interact. energy: 0.723 local terms energy: -123.470574 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -31.184 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: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -346.490546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.490546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.704086 (E_RNA) where: Base-Base interactions energy: -238.098 where: short stacking energy: -107.485 Base-Backbone interact. energy: 0.345 local terms energy: -108.950965 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -333.575883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.575883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.871377 (E_RNA) where: Base-Base interactions energy: -222.312 where: short stacking energy: -86.935 Base-Backbone interact. energy: 1.387 local terms energy: -112.945831 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -334.328776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.328776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.589948 (E_RNA) where: Base-Base interactions energy: -224.512 where: short stacking energy: -103.552 Base-Backbone interact. energy: -0.536 local terms energy: -109.541961 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -29.742 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: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -449.216295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.216295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.608749 (E_RNA) where: Base-Base interactions energy: -293.570 where: short stacking energy: -128.106 Base-Backbone interact. energy: -0.651 local terms energy: -155.388432 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -440.847022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.847022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.173834 (E_RNA) where: Base-Base interactions energy: -289.515 where: short stacking energy: -125.183 Base-Backbone interact. energy: -1.078 local terms energy: -150.580343 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -40.752 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: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -420.907220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.907220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.037617 (E_RNA) where: Base-Base interactions energy: -281.836 where: short stacking energy: -121.189 Base-Backbone interact. energy: -0.429 local terms energy: -138.772614 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -397.104852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.104852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.602044 (E_RNA) where: Base-Base interactions energy: -265.183 where: short stacking energy: -119.349 Base-Backbone interact. energy: -1.666 local terms energy: -130.752902 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -413.770348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.770348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.023928 (E_RNA) where: Base-Base interactions energy: -272.477 where: short stacking energy: -123.957 Base-Backbone interact. energy: -0.230 local terms energy: -141.316787 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -38.968 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: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -399.786569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.786569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.898412 (E_RNA) where: Base-Base interactions energy: -269.145 where: short stacking energy: -117.315 Base-Backbone interact. energy: -0.389 local terms energy: -130.364498 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -358.654590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.654590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.777933 (E_RNA) where: Base-Base interactions energy: -245.948 where: short stacking energy: -106.724 Base-Backbone interact. energy: -0.642 local terms energy: -112.187963 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -26.565 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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -349.317956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.317956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.943323 (E_RNA) where: Base-Base interactions energy: -249.465 where: short stacking energy: -108.100 Base-Backbone interact. energy: -2.275 local terms energy: -98.202748 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -333.067266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.067266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.705848 (E_RNA) where: Base-Base interactions energy: -221.841 where: short stacking energy: -97.558 Base-Backbone interact. energy: 0.682 local terms energy: -112.545958 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -23.577 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: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -321.154673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.154673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.360004 (E_RNA) where: Base-Base interactions energy: -226.698 where: short stacking energy: -97.948 Base-Backbone interact. energy: -0.123 local terms energy: -94.538740 where: bonds (distance) C4'-P energy: -10.565 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -453.183238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.183238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.369307 (E_RNA) where: Base-Base interactions energy: -299.070 where: short stacking energy: -136.461 Base-Backbone interact. energy: 1.784 local terms energy: -156.083333 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -424.358074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.358074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.542665 (E_RNA) where: Base-Base interactions energy: -280.710 where: short stacking energy: -128.779 Base-Backbone interact. energy: -0.127 local terms energy: -143.705512 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -37.492 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: 430 Temperature: 1.000000 Total energy: -430.008038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.008038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.260754 (E_RNA) where: Base-Base interactions energy: -289.426 where: short stacking energy: -121.616 Base-Backbone interact. energy: -1.264 local terms energy: -139.571199 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -408.406096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.406096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.586506 (E_RNA) where: Base-Base interactions energy: -273.728 where: short stacking energy: -107.232 Base-Backbone interact. energy: -0.917 local terms energy: -133.942104 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -417.829231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.829231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.108596 (E_RNA) where: Base-Base interactions energy: -283.172 where: short stacking energy: -119.919 Base-Backbone interact. energy: -0.931 local terms energy: -134.004830 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -38.055 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: 430 Temperature: 1.150000 Total energy: -382.892379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.892379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.562002 (E_RNA) where: Base-Base interactions energy: -257.606 where: short stacking energy: -105.508 Base-Backbone interact. energy: -0.968 local terms energy: -124.987805 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -371.685682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.685682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.963776 (E_RNA) where: Base-Base interactions energy: -245.916 where: short stacking energy: -104.355 Base-Backbone interact. energy: -0.434 local terms energy: -125.613982 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -361.608522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.608522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.065248 (E_RNA) where: Base-Base interactions energy: -241.237 where: short stacking energy: -108.258 Base-Backbone interact. energy: -1.032 local terms energy: -119.796654 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -339.033584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.033584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.437995 (E_RNA) where: Base-Base interactions energy: -225.182 where: short stacking energy: -100.235 Base-Backbone interact. energy: -1.490 local terms energy: -112.766117 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -20.794 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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -337.303949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.303949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.801862 (E_RNA) where: Base-Base interactions energy: -226.774 where: short stacking energy: -102.140 Base-Backbone interact. energy: 1.745 local terms energy: -112.772916 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -447.175164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.175164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.430547 (E_RNA) where: Base-Base interactions energy: -301.049 where: short stacking energy: -139.318 Base-Backbone interact. energy: -1.343 local terms energy: -145.038726 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -428.569424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.569424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.649930 (E_RNA) where: Base-Base interactions energy: -288.707 where: short stacking energy: -117.803 Base-Backbone interact. energy: -0.455 local terms energy: -139.487665 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -33.276 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: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -427.748996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.748996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.867423 (E_RNA) where: Base-Base interactions energy: -281.381 where: short stacking energy: -125.746 Base-Backbone interact. energy: -0.121 local terms energy: -146.365443 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -434.616042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.616042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.901319 (E_RNA) where: Base-Base interactions energy: -295.836 where: short stacking energy: -134.553 Base-Backbone interact. energy: -0.089 local terms energy: -138.976140 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -41.846 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: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -397.168754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.168754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.650527 (E_RNA) where: Base-Base interactions energy: -264.742 where: short stacking energy: -116.408 Base-Backbone interact. energy: 0.403 local terms energy: -133.311433 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -390.498735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.498735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.590524 (E_RNA) where: Base-Base interactions energy: -260.608 where: short stacking energy: -116.094 Base-Backbone interact. energy: 0.022 local terms energy: -130.004593 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -370.262221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.262221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.588421 (E_RNA) where: Base-Base interactions energy: -257.891 where: short stacking energy: -109.238 Base-Backbone interact. energy: 1.196 local terms energy: -113.892791 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -354.126990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.126990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.593948 (E_RNA) where: Base-Base interactions energy: -237.703 where: short stacking energy: -108.888 Base-Backbone interact. energy: -0.263 local terms energy: -116.627910 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -24.926 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: 431 Temperature: 1.300000 Total energy: -343.690920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.690920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.846795 (E_RNA) where: Base-Base interactions energy: -230.931 where: short stacking energy: -97.835 Base-Backbone interact. energy: 0.031 local terms energy: -112.946455 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -324.052272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.052272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.572539 (E_RNA) where: Base-Base interactions energy: -200.740 where: short stacking energy: -80.782 Base-Backbone interact. energy: -1.716 local terms energy: -122.115874 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -18.424 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: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -447.164664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.164664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.263051 (E_RNA) where: Base-Base interactions energy: -299.598 where: short stacking energy: -138.942 Base-Backbone interact. energy: -0.022 local terms energy: -147.642727 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -39.458 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: 432 Temperature: 0.950000 Total energy: -430.131055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.131055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.236424 (E_RNA) where: Base-Base interactions energy: -284.780 where: short stacking energy: -112.797 Base-Backbone interact. energy: -0.375 local terms energy: -145.081287 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -30.863 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: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -459.680141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.680141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.760072 (E_RNA) where: Base-Base interactions energy: -310.827 where: short stacking energy: -132.393 Base-Backbone interact. energy: -0.428 local terms energy: -148.504821 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -45.041 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: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -414.848635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.848635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.872182 (E_RNA) where: Base-Base interactions energy: -281.267 where: short stacking energy: -124.469 Base-Backbone interact. energy: -0.435 local terms energy: -133.170272 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -406.472260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.472260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.658163 (E_RNA) where: Base-Base interactions energy: -274.702 where: short stacking energy: -134.973 Base-Backbone interact. energy: -0.321 local terms energy: -131.634585 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -37.123 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: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -394.261856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.261856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.384526 (E_RNA) where: Base-Base interactions energy: -263.784 where: short stacking energy: -108.790 Base-Backbone interact. energy: 0.294 local terms energy: -130.895167 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -27.612 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: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -364.029493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.029493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.954254 (E_RNA) where: Base-Base interactions energy: -259.167 where: short stacking energy: -110.140 Base-Backbone interact. energy: -0.151 local terms energy: -105.636185 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -29.488 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: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -352.069994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.069994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.361465 (E_RNA) where: Base-Base interactions energy: -241.644 where: short stacking energy: -114.395 Base-Backbone interact. energy: -0.697 local terms energy: -110.020709 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -18.497 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: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -329.265112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.265112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.121470 (E_RNA) where: Base-Base interactions energy: -222.198 where: short stacking energy: -102.289 Base-Backbone interact. energy: 0.059 local terms energy: -108.981843 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 1.856 (S_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: 432 Temperature: 1.350000 Total energy: -316.513925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.513925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.978503 (E_RNA) where: Base-Base interactions energy: -216.211 where: short stacking energy: -80.737 Base-Backbone interact. energy: -1.154 local terms energy: -99.613087 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -8.834 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: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -453.293977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.293977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.360906 (E_RNA) where: Base-Base interactions energy: -306.088 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.247 local terms energy: -147.025426 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -431.126456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.126456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.170045 (E_RNA) where: Base-Base interactions energy: -288.860 where: short stacking energy: -134.122 Base-Backbone interact. energy: -0.380 local terms energy: -141.929770 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -435.836665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.836665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.895971 (E_RNA) where: Base-Base interactions energy: -298.036 where: short stacking energy: -126.833 Base-Backbone interact. energy: -0.966 local terms energy: -136.892997 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -416.602276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.602276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.859826 (E_RNA) where: Base-Base interactions energy: -281.922 where: short stacking energy: -121.903 Base-Backbone interact. energy: 1.242 local terms energy: -136.179609 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -34.419 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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -403.608174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.608174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.836519 (E_RNA) where: Base-Base interactions energy: -275.126 where: short stacking energy: -111.298 Base-Backbone interact. energy: -1.065 local terms energy: -127.645089 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -28.042 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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -379.876028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.876028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.330119 (E_RNA) where: Base-Base interactions energy: -258.676 where: short stacking energy: -113.868 Base-Backbone interact. energy: 1.044 local terms energy: -122.698251 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -28.836 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: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -372.182709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.182709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.346402 (E_RNA) where: Base-Base interactions energy: -256.121 where: short stacking energy: -105.844 Base-Backbone interact. energy: -0.663 local terms energy: -116.562508 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -31.221 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: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -358.046619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.046619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.637701 (E_RNA) where: Base-Base interactions energy: -236.502 where: short stacking energy: -104.621 Base-Backbone interact. energy: 0.291 local terms energy: -122.426704 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -24.176 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: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -323.042554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.042554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.374428 (E_RNA) where: Base-Base interactions energy: -228.346 where: short stacking energy: -96.982 Base-Backbone interact. energy: -1.254 local terms energy: -93.774134 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -16.883 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: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -326.292720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.292720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.219880 (E_RNA) where: Base-Base interactions energy: -207.319 where: short stacking energy: -80.906 Base-Backbone interact. energy: -0.256 local terms energy: -119.645309 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -442.257318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.257318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.446989 (E_RNA) where: Base-Base interactions energy: -300.621 where: short stacking energy: -130.213 Base-Backbone interact. energy: -0.108 local terms energy: -141.717903 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -438.674406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.674406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.799227 (E_RNA) where: Base-Base interactions energy: -289.411 where: short stacking energy: -132.349 Base-Backbone interact. energy: 0.078 local terms energy: -149.466222 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -422.611581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.611581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.106149 (E_RNA) where: Base-Base interactions energy: -282.203 where: short stacking energy: -127.719 Base-Backbone interact. energy: -0.436 local terms energy: -140.467150 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -398.103078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.103078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.401042 (E_RNA) where: Base-Base interactions energy: -276.673 where: short stacking energy: -121.442 Base-Backbone interact. energy: 0.213 local terms energy: -121.940050 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -32.796 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: 434 Temperature: 1.100000 Total energy: -410.727284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.727284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.852556 (E_RNA) where: Base-Base interactions energy: -282.713 where: short stacking energy: -113.852 Base-Backbone interact. energy: -0.031 local terms energy: -128.107848 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -378.045589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.045589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.098515 (E_RNA) where: Base-Base interactions energy: -244.615 where: short stacking energy: -102.604 Base-Backbone interact. energy: -0.229 local terms energy: -133.253953 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -360.810107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.810107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.138852 (E_RNA) where: Base-Base interactions energy: -247.694 where: short stacking energy: -115.380 Base-Backbone interact. energy: 1.952 local terms energy: -115.396763 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -356.880466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.880466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.127744 (E_RNA) where: Base-Base interactions energy: -245.584 where: short stacking energy: -112.203 Base-Backbone interact. energy: 0.521 local terms energy: -112.065275 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -27.834 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: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -334.003052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.003052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.428230 (E_RNA) where: Base-Base interactions energy: -230.478 where: short stacking energy: -99.500 Base-Backbone interact. energy: -0.519 local terms energy: -103.430502 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -25.428 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: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -332.141233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.141233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.359392 (E_RNA) where: Base-Base interactions energy: -221.021 where: short stacking energy: -88.238 Base-Backbone interact. energy: -0.507 local terms energy: -110.831443 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -21.931 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: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -450.826247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.826247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.144487 (E_RNA) where: Base-Base interactions energy: -310.826 where: short stacking energy: -134.355 Base-Backbone interact. energy: -0.118 local terms energy: -140.200918 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -435.091479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.091479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.095913 (E_RNA) where: Base-Base interactions energy: -294.663 where: short stacking energy: -135.097 Base-Backbone interact. energy: 0.081 local terms energy: -140.513222 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.004 (S_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: 435 Temperature: 1.000000 Total energy: -431.076332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.076332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.230573 (E_RNA) where: Base-Base interactions energy: -290.745 where: short stacking energy: -125.755 Base-Backbone interact. energy: -0.156 local terms energy: -140.329262 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -38.257 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: 435 Temperature: 1.050000 Total energy: -435.091361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.091361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.412388 (E_RNA) where: Base-Base interactions energy: -296.962 where: short stacking energy: -121.300 Base-Backbone interact. energy: -1.010 local terms energy: -137.440098 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -42.257 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: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -409.417215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.417215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.663545 (E_RNA) where: Base-Base interactions energy: -279.104 where: short stacking energy: -120.990 Base-Backbone interact. energy: -1.192 local terms energy: -129.367023 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -37.031 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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -374.439479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.439479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.668804 (E_RNA) where: Base-Base interactions energy: -257.721 where: short stacking energy: -108.589 Base-Backbone interact. energy: -0.489 local terms energy: -116.459295 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -358.526398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.526398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.007417 (E_RNA) where: Base-Base interactions energy: -235.608 where: short stacking energy: -98.765 Base-Backbone interact. energy: -1.140 local terms energy: -122.258931 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -29.133 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -357.490423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.490423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.520947 (E_RNA) where: Base-Base interactions energy: -240.185 where: short stacking energy: -107.888 Base-Backbone interact. energy: 0.454 local terms energy: -117.789409 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -28.011 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: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -339.399127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.399127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.584449 (E_RNA) where: Base-Base interactions energy: -226.645 where: short stacking energy: -89.475 Base-Backbone interact. energy: -0.208 local terms energy: -112.732011 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -346.438527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.438527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.613595 (E_RNA) where: Base-Base interactions energy: -233.621 where: short stacking energy: -96.712 Base-Backbone interact. energy: -1.783 local terms energy: -111.209897 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -28.220 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: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -452.511456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.511456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.908451 (E_RNA) where: Base-Base interactions energy: -302.961 where: short stacking energy: -128.530 Base-Backbone interact. energy: -0.239 local terms energy: -149.708865 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -440.447956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.447956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.612319 (E_RNA) where: Base-Base interactions energy: -298.260 where: short stacking energy: -134.724 Base-Backbone interact. energy: -0.110 local terms energy: -142.242439 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -450.336093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.336093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.499147 (E_RNA) where: Base-Base interactions energy: -305.240 where: short stacking energy: -132.167 Base-Backbone interact. energy: -0.751 local terms energy: -144.507850 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -40.862 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: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -422.781118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.781118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.448025 (E_RNA) where: Base-Base interactions energy: -278.528 where: short stacking energy: -130.097 Base-Backbone interact. energy: -1.618 local terms energy: -143.301652 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -412.220137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.220137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.551834 (E_RNA) where: Base-Base interactions energy: -276.821 where: short stacking energy: -126.138 Base-Backbone interact. energy: -0.777 local terms energy: -134.954584 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -371.718945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.718945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.135336 (E_RNA) where: Base-Base interactions energy: -251.057 where: short stacking energy: -109.527 Base-Backbone interact. energy: -0.223 local terms energy: -120.855289 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -29.090 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: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -371.779637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.779637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.973947 (E_RNA) where: Base-Base interactions energy: -251.210 where: short stacking energy: -105.077 Base-Backbone interact. energy: -0.240 local terms energy: -120.524307 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -22.082 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: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -374.283239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.283239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.437436 (E_RNA) where: Base-Base interactions energy: -267.209 where: short stacking energy: -116.715 Base-Backbone interact. energy: -0.874 local terms energy: -106.354435 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -32.442 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: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -356.132776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.132776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.294692 (E_RNA) where: Base-Base interactions energy: -235.106 where: short stacking energy: -100.033 Base-Backbone interact. energy: -0.666 local terms energy: -120.522487 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -27.944 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: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -334.013785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.013785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.030545 (E_RNA) where: Base-Base interactions energy: -224.698 where: short stacking energy: -88.916 Base-Backbone interact. energy: 0.177 local terms energy: -109.509030 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -13.138 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: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -456.443965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.443965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.018309 (E_RNA) where: Base-Base interactions energy: -310.172 where: short stacking energy: -130.946 Base-Backbone interact. energy: 0.442 local terms energy: -147.287801 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -41.712 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: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -459.245299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.245299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.278091 (E_RNA) where: Base-Base interactions energy: -314.054 where: short stacking energy: -137.672 Base-Backbone interact. energy: -1.474 local terms energy: -143.749660 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -45.486 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: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -414.956985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.956985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.145667 (E_RNA) where: Base-Base interactions energy: -281.736 where: short stacking energy: -124.363 Base-Backbone interact. energy: -0.111 local terms energy: -133.298210 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -407.369451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.369451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.627992 (E_RNA) where: Base-Base interactions energy: -279.137 where: short stacking energy: -124.739 Base-Backbone interact. energy: -0.552 local terms energy: -127.939854 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -389.145336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.145336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.761868 (E_RNA) where: Base-Base interactions energy: -265.585 where: short stacking energy: -124.308 Base-Backbone interact. energy: -0.407 local terms energy: -123.770445 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -29.391 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: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -387.553212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.553212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.643926 (E_RNA) where: Base-Base interactions energy: -255.263 where: short stacking energy: -101.761 Base-Backbone interact. energy: -0.250 local terms energy: -132.130800 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -367.103387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.103387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.550278 (E_RNA) where: Base-Base interactions energy: -250.300 where: short stacking energy: -103.419 Base-Backbone interact. energy: -0.541 local terms energy: -116.709450 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -361.353355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.353355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.499527 (E_RNA) where: Base-Base interactions energy: -236.715 where: short stacking energy: -93.658 Base-Backbone interact. energy: -0.864 local terms energy: -123.919978 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -341.209954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.209954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.699343 (E_RNA) where: Base-Base interactions energy: -230.555 where: short stacking energy: -88.022 Base-Backbone interact. energy: -0.603 local terms energy: -110.541356 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -320.908696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.908696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.935888 (E_RNA) where: Base-Base interactions energy: -224.114 where: short stacking energy: -85.354 Base-Backbone interact. energy: -0.427 local terms energy: -96.395098 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -17.000 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: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -462.936152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.936152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.209925 (E_RNA) where: Base-Base interactions energy: -316.887 where: short stacking energy: -129.468 Base-Backbone interact. energy: -0.623 local terms energy: -145.700012 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -436.243586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.243586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.408473 (E_RNA) where: Base-Base interactions energy: -294.765 where: short stacking energy: -133.728 Base-Backbone interact. energy: -0.842 local terms energy: -140.801402 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -438.520795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.520795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.628752 (E_RNA) where: Base-Base interactions energy: -297.842 where: short stacking energy: -131.965 Base-Backbone interact. energy: -0.346 local terms energy: -140.440993 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -41.736 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: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -403.735042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.735042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.051086 (E_RNA) where: Base-Base interactions energy: -277.577 where: short stacking energy: -121.413 Base-Backbone interact. energy: 0.725 local terms energy: -127.199076 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -410.054285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.054285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.173352 (E_RNA) where: Base-Base interactions energy: -282.351 where: short stacking energy: -125.158 Base-Backbone interact. energy: -0.737 local terms energy: -127.085736 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -389.832648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.832648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.123517 (E_RNA) where: Base-Base interactions energy: -257.942 where: short stacking energy: -112.204 Base-Backbone interact. energy: -0.046 local terms energy: -132.135979 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -381.676045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.676045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.428571 (E_RNA) where: Base-Base interactions energy: -255.675 where: short stacking energy: -109.712 Base-Backbone interact. energy: -0.424 local terms energy: -126.330102 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -26.624 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: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -349.404077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.404077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.684884 (E_RNA) where: Base-Base interactions energy: -240.308 where: short stacking energy: -97.911 Base-Backbone interact. energy: -0.486 local terms energy: -108.891140 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -343.231027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.231027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.421920 (E_RNA) where: Base-Base interactions energy: -232.463 where: short stacking energy: -105.139 Base-Backbone interact. energy: -0.674 local terms energy: -110.285034 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -24.421 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: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -342.615431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.615431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.445805 (E_RNA) where: Base-Base interactions energy: -229.123 where: short stacking energy: -100.424 Base-Backbone interact. energy: -0.356 local terms energy: -113.966844 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -465.801005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.801005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.021407 (E_RNA) where: Base-Base interactions energy: -318.959 where: short stacking energy: -134.274 Base-Backbone interact. energy: 0.809 local terms energy: -147.871502 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -43.471 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: 439 Temperature: 0.950000 Total energy: -455.244705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.244705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.878616 (E_RNA) where: Base-Base interactions energy: -300.092 where: short stacking energy: -143.339 Base-Backbone interact. energy: -1.037 local terms energy: -154.748900 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -430.451743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.451743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.480997 (E_RNA) where: Base-Base interactions energy: -302.533 where: short stacking energy: -132.136 Base-Backbone interact. energy: -0.114 local terms energy: -127.833938 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -400.240493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.240493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.389137 (E_RNA) where: Base-Base interactions energy: -269.297 where: short stacking energy: -123.347 Base-Backbone interact. energy: -0.267 local terms energy: -130.825022 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -30.976 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: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -406.988699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.988699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.289082 (E_RNA) where: Base-Base interactions energy: -270.072 where: short stacking energy: -119.656 Base-Backbone interact. energy: -0.338 local terms energy: -136.878391 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -377.504999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.504999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.577043 (E_RNA) where: Base-Base interactions energy: -263.478 where: short stacking energy: -106.114 Base-Backbone interact. energy: -0.060 local terms energy: -114.039684 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -33.416 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: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -388.641838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.641838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.752776 (E_RNA) where: Base-Base interactions energy: -262.369 where: short stacking energy: -107.725 Base-Backbone interact. energy: 0.174 local terms energy: -126.558149 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -362.445303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.445303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.677442 (E_RNA) where: Base-Base interactions energy: -245.784 where: short stacking energy: -105.667 Base-Backbone interact. energy: -0.177 local terms energy: -116.717146 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -29.239 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: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -325.796347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.796347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.934627 (E_RNA) where: Base-Base interactions energy: -217.889 where: short stacking energy: -90.182 Base-Backbone interact. energy: -0.227 local terms energy: -107.818656 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -337.634663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.634663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.836746 (E_RNA) where: Base-Base interactions energy: -230.764 where: short stacking energy: -100.367 Base-Backbone interact. energy: 0.810 local terms energy: -107.882810 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -24.795 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: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -462.656913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.656913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.162830 (E_RNA) where: Base-Base interactions energy: -312.887 where: short stacking energy: -141.058 Base-Backbone interact. energy: -0.734 local terms energy: -149.542555 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -39.352 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: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -446.582785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.582785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.876000 (E_RNA) where: Base-Base interactions energy: -294.100 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.767 local terms energy: -152.008453 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -429.229601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.229601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.315868 (E_RNA) where: Base-Base interactions energy: -306.527 where: short stacking energy: -141.739 Base-Backbone interact. energy: 0.040 local terms energy: -122.829346 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -416.428002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.428002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.867874 (E_RNA) where: Base-Base interactions energy: -287.203 where: short stacking energy: -137.542 Base-Backbone interact. energy: -0.014 local terms energy: -129.650760 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -39.747 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: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -415.836971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.836971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.054209 (E_RNA) where: Base-Base interactions energy: -279.358 where: short stacking energy: -133.737 Base-Backbone interact. energy: -0.363 local terms energy: -136.333306 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -411.345287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.345287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.652237 (E_RNA) where: Base-Base interactions energy: -273.906 where: short stacking energy: -113.861 Base-Backbone interact. energy: -0.172 local terms energy: -137.574444 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -36.222 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: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -355.386646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.386646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.726176 (E_RNA) where: Base-Base interactions energy: -244.002 where: short stacking energy: -104.687 Base-Backbone interact. energy: 0.392 local terms energy: -112.116238 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -23.280 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: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -349.253665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.253665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.351176 (E_RNA) where: Base-Base interactions energy: -223.869 where: short stacking energy: -92.188 Base-Backbone interact. energy: -1.326 local terms energy: -124.156397 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -23.258 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: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -336.761883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.761883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.134847 (E_RNA) where: Base-Base interactions energy: -223.788 where: short stacking energy: -95.588 Base-Backbone interact. energy: -1.334 local terms energy: -112.012152 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -323.296289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.296289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.886307 (E_RNA) where: Base-Base interactions energy: -221.574 where: short stacking energy: -91.476 Base-Backbone interact. energy: -0.132 local terms energy: -102.180602 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -22.144 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: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -464.303768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.303768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.466318 (E_RNA) where: Base-Base interactions energy: -310.424 where: short stacking energy: -130.682 Base-Backbone interact. energy: 0.002 local terms energy: -154.044342 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -38.532 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -446.523783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.523783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.618198 (E_RNA) where: Base-Base interactions energy: -308.293 where: short stacking energy: -134.041 Base-Backbone interact. energy: -0.114 local terms energy: -138.211355 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -419.431828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.431828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.587776 (E_RNA) where: Base-Base interactions energy: -274.994 where: short stacking energy: -118.968 Base-Backbone interact. energy: 0.788 local terms energy: -145.382051 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -36.186 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -408.472796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.472796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.829592 (E_RNA) where: Base-Base interactions energy: -276.776 where: short stacking energy: -120.596 Base-Backbone interact. energy: -0.407 local terms energy: -131.646609 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -33.169 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: 441 Temperature: 1.100000 Total energy: -388.390216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.390216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.499955 (E_RNA) where: Base-Base interactions energy: -255.970 where: short stacking energy: -120.997 Base-Backbone interact. energy: -0.174 local terms energy: -132.355931 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -404.012681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.012681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.039224 (E_RNA) where: Base-Base interactions energy: -266.516 where: short stacking energy: -111.963 Base-Backbone interact. energy: 0.152 local terms energy: -137.675082 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -34.810 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: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -384.409926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.409926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.460473 (E_RNA) where: Base-Base interactions energy: -260.624 where: short stacking energy: -110.604 Base-Backbone interact. energy: -0.140 local terms energy: -123.697079 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -30.249 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -342.703958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.703958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.915748 (E_RNA) where: Base-Base interactions energy: -234.261 where: short stacking energy: -98.926 Base-Backbone interact. energy: -1.008 local terms energy: -107.647006 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -23.733 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: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -326.378461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.378461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.888925 (E_RNA) where: Base-Base interactions energy: -228.211 where: short stacking energy: -101.927 Base-Backbone interact. energy: -0.521 local terms energy: -98.157491 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -25.064 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: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -312.841104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.841104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.466540 (E_RNA) where: Base-Base interactions energy: -208.962 where: short stacking energy: -82.241 Base-Backbone interact. energy: -1.807 local terms energy: -102.696911 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -13.893 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -475.269484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.269484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.328018 (E_RNA) where: Base-Base interactions energy: -319.291 where: short stacking energy: -140.528 Base-Backbone interact. energy: -1.225 local terms energy: -154.811955 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -449.388411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.388411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.493071 (E_RNA) where: Base-Base interactions energy: -303.318 where: short stacking energy: -132.874 Base-Backbone interact. energy: -0.549 local terms energy: -145.625961 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -36.686 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: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -416.000946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.000946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.482806 (E_RNA) where: Base-Base interactions energy: -282.495 where: short stacking energy: -120.917 Base-Backbone interact. energy: -0.536 local terms energy: -133.452072 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -30.907 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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -408.890507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.890507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.927606 (E_RNA) where: Base-Base interactions energy: -265.155 where: short stacking energy: -119.552 Base-Backbone interact. energy: -0.096 local terms energy: -143.676583 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -38.625 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: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -390.609459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.609459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.678960 (E_RNA) where: Base-Base interactions energy: -271.392 where: short stacking energy: -120.952 Base-Backbone interact. energy: -0.799 local terms energy: -118.487972 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -30.970 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: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -384.098790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.098790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.209152 (E_RNA) where: Base-Base interactions energy: -263.814 where: short stacking energy: -121.751 Base-Backbone interact. energy: -0.370 local terms energy: -120.025563 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -25.863 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: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -372.637913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.637913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.815478 (E_RNA) where: Base-Base interactions energy: -250.742 where: short stacking energy: -103.004 Base-Backbone interact. energy: -2.159 local terms energy: -119.914405 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -351.222508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.222508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.716683 (E_RNA) where: Base-Base interactions energy: -245.726 where: short stacking energy: -104.667 Base-Backbone interact. energy: -0.335 local terms energy: -105.656040 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -23.752 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: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -331.133815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.133815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.343841 (E_RNA) where: Base-Base interactions energy: -211.767 where: short stacking energy: -78.028 Base-Backbone interact. energy: 1.193 local terms energy: -120.769370 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -26.187 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: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -323.177272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.177272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.542284 (E_RNA) where: Base-Base interactions energy: -214.929 where: short stacking energy: -89.643 Base-Backbone interact. energy: -1.000 local terms energy: -107.613459 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -469.516957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.516957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.538310 (E_RNA) where: Base-Base interactions energy: -318.903 where: short stacking energy: -150.904 Base-Backbone interact. energy: -0.281 local terms energy: -150.354240 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -46.244 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: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -467.078807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.078807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.284170 (E_RNA) where: Base-Base interactions energy: -316.114 where: short stacking energy: -140.459 Base-Backbone interact. energy: -0.075 local terms energy: -151.095124 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -444.783270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.783270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.922444 (E_RNA) where: Base-Base interactions energy: -302.997 where: short stacking energy: -137.899 Base-Backbone interact. energy: -0.084 local terms energy: -141.840598 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -40.850 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: 443 Temperature: 1.050000 Total energy: -421.580784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.580784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.972408 (E_RNA) where: Base-Base interactions energy: -279.876 where: short stacking energy: -131.566 Base-Backbone interact. energy: -0.034 local terms energy: -142.062244 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -390.441606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.441606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.779398 (E_RNA) where: Base-Base interactions energy: -262.200 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.255 local terms energy: -128.324476 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -27.715 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: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -380.799681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.799681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.993134 (E_RNA) where: Base-Base interactions energy: -248.310 where: short stacking energy: -104.771 Base-Backbone interact. energy: -0.049 local terms energy: -132.634093 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -367.735400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.735400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.767898 (E_RNA) where: Base-Base interactions energy: -248.069 where: short stacking energy: -101.181 Base-Backbone interact. energy: -0.466 local terms energy: -119.232883 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -26.688 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: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -345.643431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.643431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.828168 (E_RNA) where: Base-Base interactions energy: -234.769 where: short stacking energy: -101.534 Base-Backbone interact. energy: -0.608 local terms energy: -110.451128 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -24.682 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: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -330.883463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.883463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.037146 (E_RNA) where: Base-Base interactions energy: -225.571 where: short stacking energy: -104.970 Base-Backbone interact. energy: -0.178 local terms energy: -105.287841 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -26.476 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -316.057893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.057893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.449537 (E_RNA) where: Base-Base interactions energy: -208.245 where: short stacking energy: -82.770 Base-Backbone interact. energy: -1.341 local terms energy: -106.864143 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -16.123 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: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -473.918061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.918061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.124100 (E_RNA) where: Base-Base interactions energy: -315.537 where: short stacking energy: -139.189 Base-Backbone interact. energy: -0.401 local terms energy: -158.186518 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -45.563 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: 444 Temperature: 0.950000 Total energy: -448.209577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.209577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.226914 (E_RNA) where: Base-Base interactions energy: -305.576 where: short stacking energy: -138.776 Base-Backbone interact. energy: -0.114 local terms energy: -142.536554 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -45.001 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: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -443.028444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.028444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.687784 (E_RNA) where: Base-Base interactions energy: -295.847 where: short stacking energy: -137.905 Base-Backbone interact. energy: -0.119 local terms energy: -147.721726 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -38.777 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: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -410.366949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.366949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.535618 (E_RNA) where: Base-Base interactions energy: -278.235 where: short stacking energy: -120.084 Base-Backbone interact. energy: -0.217 local terms energy: -132.083530 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -406.034032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.034032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.245109 (E_RNA) where: Base-Base interactions energy: -275.221 where: short stacking energy: -118.036 Base-Backbone interact. energy: 0.129 local terms energy: -131.152789 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -375.101674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.101674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.490532 (E_RNA) where: Base-Base interactions energy: -245.265 where: short stacking energy: -110.725 Base-Backbone interact. energy: -0.226 local terms energy: -129.999403 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -31.304 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: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -378.846483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.846483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.013507 (E_RNA) where: Base-Base interactions energy: -256.936 where: short stacking energy: -109.199 Base-Backbone interact. energy: -0.289 local terms energy: -121.789208 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -27.200 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: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -369.469792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.469792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.798085 (E_RNA) where: Base-Base interactions energy: -241.609 where: short stacking energy: -108.248 Base-Backbone interact. energy: -0.841 local terms energy: -127.348111 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -33.205 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: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -353.303145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.303145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.636352 (E_RNA) where: Base-Base interactions energy: -233.585 where: short stacking energy: -93.712 Base-Backbone interact. energy: -0.656 local terms energy: -119.395867 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -26.004 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: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -313.338864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.338864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.934413 (E_RNA) where: Base-Base interactions energy: -216.434 where: short stacking energy: -87.380 Base-Backbone interact. energy: -0.406 local terms energy: -97.093718 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -461.796221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.796221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.128590 (E_RNA) where: Base-Base interactions energy: -307.378 where: short stacking energy: -132.380 Base-Backbone interact. energy: -0.415 local terms energy: -154.335721 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -41.159 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: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -440.243022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.243022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.259422 (E_RNA) where: Base-Base interactions energy: -286.133 where: short stacking energy: -122.882 Base-Backbone interact. energy: -0.284 local terms energy: -153.842521 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -469.216885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.216885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.317297 (E_RNA) where: Base-Base interactions energy: -320.805 where: short stacking energy: -142.308 Base-Backbone interact. energy: -0.890 local terms energy: -147.622274 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -42.048 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: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -419.037871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.037871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.772369 (E_RNA) where: Base-Base interactions energy: -275.639 where: short stacking energy: -121.205 Base-Backbone interact. energy: -0.552 local terms energy: -143.582270 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -391.813494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.813494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.526793 (E_RNA) where: Base-Base interactions energy: -265.794 where: short stacking energy: -116.310 Base-Backbone interact. energy: -0.746 local terms energy: -125.986996 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -393.074475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.074475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.309882 (E_RNA) where: Base-Base interactions energy: -259.222 where: short stacking energy: -112.481 Base-Backbone interact. energy: -0.797 local terms energy: -133.290935 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -387.388379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.388379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.514572 (E_RNA) where: Base-Base interactions energy: -260.841 where: short stacking energy: -111.130 Base-Backbone interact. energy: -0.364 local terms energy: -126.308878 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -29.634 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: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -352.217448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.217448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.320858 (E_RNA) where: Base-Base interactions energy: -236.048 where: short stacking energy: -96.303 Base-Backbone interact. energy: -0.191 local terms energy: -116.081271 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -355.411366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.411366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.818227 (E_RNA) where: Base-Base interactions energy: -246.064 where: short stacking energy: -101.460 Base-Backbone interact. energy: 0.398 local terms energy: -110.152525 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -317.440048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.440048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.903551 (E_RNA) where: Base-Base interactions energy: -212.853 where: short stacking energy: -89.536 Base-Backbone interact. energy: -0.640 local terms energy: -104.410241 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -19.908 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: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -479.755301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.755301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.857070 (E_RNA) where: Base-Base interactions energy: -323.334 where: short stacking energy: -148.015 Base-Backbone interact. energy: -0.551 local terms energy: -155.971522 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -459.786109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.786109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.945169 (E_RNA) where: Base-Base interactions energy: -311.660 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.421 local terms energy: -147.864571 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -458.770277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.770277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.934745 (E_RNA) where: Base-Base interactions energy: -305.378 where: short stacking energy: -139.785 Base-Backbone interact. energy: -0.075 local terms energy: -153.481584 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -42.943 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: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -413.081327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.081327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.158142 (E_RNA) where: Base-Base interactions energy: -275.075 where: short stacking energy: -123.272 Base-Backbone interact. energy: -0.079 local terms energy: -138.003789 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -405.824299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.824299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.942170 (E_RNA) where: Base-Base interactions energy: -273.902 where: short stacking energy: -117.285 Base-Backbone interact. energy: 0.116 local terms energy: -132.156101 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -395.672247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.672247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.961031 (E_RNA) where: Base-Base interactions energy: -270.203 where: short stacking energy: -119.942 Base-Backbone interact. energy: -0.362 local terms energy: -125.396499 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -29.691 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: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -377.939189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.939189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.066049 (E_RNA) where: Base-Base interactions energy: -252.216 where: short stacking energy: -102.655 Base-Backbone interact. energy: -0.927 local terms energy: -124.923245 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -346.709555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.709555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.876740 (E_RNA) where: Base-Base interactions energy: -238.390 where: short stacking energy: -92.275 Base-Backbone interact. energy: -0.227 local terms energy: -108.259669 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -351.196332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.196332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.339560 (E_RNA) where: Base-Base interactions energy: -237.539 where: short stacking energy: -100.725 Base-Backbone interact. energy: -0.514 local terms energy: -113.286904 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -23.580 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: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -328.200277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.200277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.634470 (E_RNA) where: Base-Base interactions energy: -229.231 where: short stacking energy: -107.645 Base-Backbone interact. energy: 1.333 local terms energy: -100.736732 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -23.296 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: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -472.700721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.700721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.764820 (E_RNA) where: Base-Base interactions energy: -316.130 where: short stacking energy: -144.660 Base-Backbone interact. energy: -0.442 local terms energy: -156.193332 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -45.788 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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -471.062537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.062537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.110953 (E_RNA) where: Base-Base interactions energy: -319.050 where: short stacking energy: -145.591 Base-Backbone interact. energy: -0.137 local terms energy: -151.923833 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -425.261565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.261565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.493412 (E_RNA) where: Base-Base interactions energy: -281.483 where: short stacking energy: -127.079 Base-Backbone interact. energy: -0.507 local terms energy: -143.503552 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -39.438 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: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -391.265607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.265607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.512788 (E_RNA) where: Base-Base interactions energy: -257.146 where: short stacking energy: -111.778 Base-Backbone interact. energy: -0.652 local terms energy: -133.715528 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -30.047 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: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -379.700505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.700505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.004234 (E_RNA) where: Base-Base interactions energy: -257.902 where: short stacking energy: -103.939 Base-Backbone interact. energy: 0.139 local terms energy: -122.241261 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -376.991783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.991783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.224617 (E_RNA) where: Base-Base interactions energy: -251.181 where: short stacking energy: -107.704 Base-Backbone interact. energy: 0.201 local terms energy: -126.245115 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -372.166311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.166311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.342636 (E_RNA) where: Base-Base interactions energy: -253.680 where: short stacking energy: -108.401 Base-Backbone interact. energy: 0.225 local terms energy: -118.887950 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -29.741 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: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -358.278968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.278968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.789191 (E_RNA) where: Base-Base interactions energy: -227.260 where: short stacking energy: -98.134 Base-Backbone interact. energy: -0.527 local terms energy: -131.002016 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -347.564326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.564326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.013310 (E_RNA) where: Base-Base interactions energy: -236.466 where: short stacking energy: -94.089 Base-Backbone interact. energy: -0.180 local terms energy: -111.367819 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -317.623705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.623705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.791528 (E_RNA) where: Base-Base interactions energy: -213.793 where: short stacking energy: -91.803 Base-Backbone interact. energy: -0.493 local terms energy: -103.505032 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -24.301 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: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -446.663184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.663184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.742059 (E_RNA) where: Base-Base interactions energy: -305.780 where: short stacking energy: -130.479 Base-Backbone interact. energy: -0.747 local terms energy: -140.215579 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -38.216 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: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -463.076054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.076054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.102036 (E_RNA) where: Base-Base interactions energy: -316.239 where: short stacking energy: -133.218 Base-Backbone interact. energy: -0.818 local terms energy: -146.045321 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -41.027 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: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -403.266710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.266710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.367428 (E_RNA) where: Base-Base interactions energy: -272.084 where: short stacking energy: -109.994 Base-Backbone interact. energy: -0.254 local terms energy: -131.028719 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -27.708 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: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -429.305956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.305956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.693855 (E_RNA) where: Base-Base interactions energy: -287.396 where: short stacking energy: -119.683 Base-Backbone interact. energy: -0.507 local terms energy: -141.791520 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -42.378 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: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -404.440163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.440163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.494787 (E_RNA) where: Base-Base interactions energy: -271.939 where: short stacking energy: -121.084 Base-Backbone interact. energy: -0.544 local terms energy: -132.011844 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -39.492 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: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -374.227626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.227626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.842789 (E_RNA) where: Base-Base interactions energy: -249.122 where: short stacking energy: -112.272 Base-Backbone interact. energy: -0.038 local terms energy: -125.683213 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -30.884 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: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -353.027375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.027375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.333045 (E_RNA) where: Base-Base interactions energy: -233.713 where: short stacking energy: -106.997 Base-Backbone interact. energy: -0.127 local terms energy: -119.492688 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -351.141625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.141625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.716901 (E_RNA) where: Base-Base interactions energy: -239.545 where: short stacking energy: -98.534 Base-Backbone interact. energy: -1.396 local terms energy: -110.776098 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -20.910 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: 448 Temperature: 1.300000 Total energy: -349.860953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.860953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.953083 (E_RNA) where: Base-Base interactions energy: -230.032 where: short stacking energy: -99.171 Base-Backbone interact. energy: -1.197 local terms energy: -118.724760 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -20.904 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: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -310.692686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.692686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.797885 (E_RNA) where: Base-Base interactions energy: -206.347 where: short stacking energy: -81.012 Base-Backbone interact. energy: -1.216 local terms energy: -103.235266 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -15.228 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -477.722444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.722444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.820391 (E_RNA) where: Base-Base interactions energy: -325.272 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.530 local terms energy: -152.018207 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -46.420 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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -462.521947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.521947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.097810 (E_RNA) where: Base-Base interactions energy: -310.871 where: short stacking energy: -138.087 Base-Backbone interact. energy: -0.476 local terms energy: -151.751018 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -416.336756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.336756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.418984 (E_RNA) where: Base-Base interactions energy: -286.354 where: short stacking energy: -120.601 Base-Backbone interact. energy: -0.758 local terms energy: -129.307707 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -28.311 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: 449 Temperature: 1.050000 Total energy: -416.938138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.938138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.078715 (E_RNA) where: Base-Base interactions energy: -282.314 where: short stacking energy: -124.043 Base-Backbone interact. energy: -0.318 local terms energy: -134.446583 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -392.332569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.332569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.571593 (E_RNA) where: Base-Base interactions energy: -254.931 where: short stacking energy: -114.186 Base-Backbone interact. energy: -1.035 local terms energy: -136.605661 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -379.542206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.542206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.950648 (E_RNA) where: Base-Base interactions energy: -262.263 where: short stacking energy: -119.027 Base-Backbone interact. energy: -0.519 local terms energy: -117.168934 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -26.945 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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -356.258341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.258341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.816321 (E_RNA) where: Base-Base interactions energy: -247.626 where: short stacking energy: -107.213 Base-Backbone interact. energy: -0.180 local terms energy: -109.010282 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -348.026995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.026995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.711562 (E_RNA) where: Base-Base interactions energy: -242.603 where: short stacking energy: -105.609 Base-Backbone interact. energy: 1.172 local terms energy: -107.280503 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -336.650965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.650965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.837752 (E_RNA) where: Base-Base interactions energy: -222.167 where: short stacking energy: -87.397 Base-Backbone interact. energy: -1.058 local terms energy: -113.613160 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -309.142389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.142389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.468450 (E_RNA) where: Base-Base interactions energy: -201.139 where: short stacking energy: -81.598 Base-Backbone interact. energy: -0.329 local terms energy: -108.000382 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -13.386 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: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -454.786512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.786512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.934803 (E_RNA) where: Base-Base interactions energy: -299.922 where: short stacking energy: -139.076 Base-Backbone interact. energy: -0.651 local terms energy: -154.361121 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -40.125 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: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -457.297246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.297246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.330957 (E_RNA) where: Base-Base interactions energy: -322.023 where: short stacking energy: -138.766 Base-Backbone interact. energy: -1.105 local terms energy: -134.203146 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -38.270 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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -414.721644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.721644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.921488 (E_RNA) where: Base-Base interactions energy: -291.942 where: short stacking energy: -132.571 Base-Backbone interact. energy: -0.233 local terms energy: -122.746703 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -35.147 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: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -414.905771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.905771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.042911 (E_RNA) where: Base-Base interactions energy: -290.164 where: short stacking energy: -124.978 Base-Backbone interact. energy: 1.857 local terms energy: -126.736168 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -387.662890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.662890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.880265 (E_RNA) where: Base-Base interactions energy: -250.479 where: short stacking energy: -111.123 Base-Backbone interact. energy: -0.912 local terms energy: -136.489202 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -27.586 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: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -393.471960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.471960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.894445 (E_RNA) where: Base-Base interactions energy: -259.629 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.399 local terms energy: -133.867274 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -364.808401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.808401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.543945 (E_RNA) where: Base-Base interactions energy: -255.396 where: short stacking energy: -104.565 Base-Backbone interact. energy: -0.199 local terms energy: -109.948728 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -31.146 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: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -363.831853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.831853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.901079 (E_RNA) where: Base-Base interactions energy: -238.426 where: short stacking energy: -103.242 Base-Backbone interact. energy: -0.174 local terms energy: -125.301100 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -29.599 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: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -330.212056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.212056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.431321 (E_RNA) where: Base-Base interactions energy: -228.762 where: short stacking energy: -101.071 Base-Backbone interact. energy: -0.624 local terms energy: -101.045392 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -326.903545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.903545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.102518 (E_RNA) where: Base-Base interactions energy: -211.937 where: short stacking energy: -82.963 Base-Backbone interact. energy: -0.350 local terms energy: -114.815842 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -22.097 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: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -457.737563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.737563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.849625 (E_RNA) where: Base-Base interactions energy: -307.704 where: short stacking energy: -139.192 Base-Backbone interact. energy: 0.103 local terms energy: -150.249074 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -41.711 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: 451 Temperature: 0.950000 Total energy: -468.779767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.779767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.819044 (E_RNA) where: Base-Base interactions energy: -318.709 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.268 local terms energy: -149.841987 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -420.938499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.938499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.995019 (E_RNA) where: Base-Base interactions energy: -283.667 where: short stacking energy: -129.526 Base-Backbone interact. energy: -0.492 local terms energy: -136.836330 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -39.539 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: 451 Temperature: 1.050000 Total energy: -425.184727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.184727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.377042 (E_RNA) where: Base-Base interactions energy: -296.491 where: short stacking energy: -131.484 Base-Backbone interact. energy: -0.587 local terms energy: -128.299798 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -39.735 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: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -391.709588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.709588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.747925 (E_RNA) where: Base-Base interactions energy: -261.576 where: short stacking energy: -114.417 Base-Backbone interact. energy: -0.337 local terms energy: -129.835006 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -375.861704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.861704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.134664 (E_RNA) where: Base-Base interactions energy: -260.865 where: short stacking energy: -103.384 Base-Backbone interact. energy: 0.288 local terms energy: -115.558417 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -23.843 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: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -365.873217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.873217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.250497 (E_RNA) where: Base-Base interactions energy: -242.807 where: short stacking energy: -105.605 Base-Backbone interact. energy: -1.276 local terms energy: -122.167968 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -33.521 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: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -355.129170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.129170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.210366 (E_RNA) where: Base-Base interactions energy: -234.262 where: short stacking energy: -96.194 Base-Backbone interact. energy: -0.772 local terms energy: -120.176201 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -22.636 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: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -330.852938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.852938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.059416 (E_RNA) where: Base-Base interactions energy: -228.124 where: short stacking energy: -89.934 Base-Backbone interact. energy: -0.700 local terms energy: -102.235733 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -331.144094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.144094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.210653 (E_RNA) where: Base-Base interactions energy: -229.948 where: short stacking energy: -91.906 Base-Backbone interact. energy: -0.239 local terms energy: -101.023854 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -19.670 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: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -475.232762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.232762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.498555 (E_RNA) where: Base-Base interactions energy: -322.396 where: short stacking energy: -136.938 Base-Backbone interact. energy: -0.033 local terms energy: -153.070073 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -460.762627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.762627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.923637 (E_RNA) where: Base-Base interactions energy: -310.319 where: short stacking energy: -146.195 Base-Backbone interact. energy: -0.814 local terms energy: -149.790894 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -41.963 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: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -443.756648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.756648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.756648 (E_RNA) where: Base-Base interactions energy: -290.996 where: short stacking energy: -136.167 Base-Backbone interact. energy: 0.253 local terms energy: -153.013511 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -408.313377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.313377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.721936 (E_RNA) where: Base-Base interactions energy: -270.221 where: short stacking energy: -117.090 Base-Backbone interact. energy: -0.203 local terms energy: -138.298751 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -414.814509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.814509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.818738 (E_RNA) where: Base-Base interactions energy: -277.105 where: short stacking energy: -129.444 Base-Backbone interact. energy: -0.083 local terms energy: -137.630931 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -379.878007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.878007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.905399 (E_RNA) where: Base-Base interactions energy: -250.553 where: short stacking energy: -104.382 Base-Backbone interact. energy: -0.615 local terms energy: -128.737458 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -29.974 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: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -376.723614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.723614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.015958 (E_RNA) where: Base-Base interactions energy: -254.892 where: short stacking energy: -110.816 Base-Backbone interact. energy: 0.322 local terms energy: -122.445843 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -357.447430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.447430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.713013 (E_RNA) where: Base-Base interactions energy: -244.706 where: short stacking energy: -102.747 Base-Backbone interact. energy: 0.559 local terms energy: -113.566190 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -21.235 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: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -329.227833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.227833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.333460 (E_RNA) where: Base-Base interactions energy: -217.158 where: short stacking energy: -89.825 Base-Backbone interact. energy: -0.749 local terms energy: -111.426493 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -19.398 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: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -327.022032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.022032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.309876 (E_RNA) where: Base-Base interactions energy: -223.538 where: short stacking energy: -94.324 Base-Backbone interact. energy: -0.308 local terms energy: -103.464379 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -21.305 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: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -461.438465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.438465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.470612 (E_RNA) where: Base-Base interactions energy: -319.522 where: short stacking energy: -132.412 Base-Backbone interact. energy: -0.311 local terms energy: -141.637670 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -453.940585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.940585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.997679 (E_RNA) where: Base-Base interactions energy: -306.324 where: short stacking energy: -146.434 Base-Backbone interact. energy: -0.176 local terms energy: -147.497345 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -407.170492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.170492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.251003 (E_RNA) where: Base-Base interactions energy: -279.935 where: short stacking energy: -130.098 Base-Backbone interact. energy: 1.012 local terms energy: -128.327833 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -34.576 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: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -413.286298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.286298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.341646 (E_RNA) where: Base-Base interactions energy: -273.046 where: short stacking energy: -118.986 Base-Backbone interact. energy: 1.000 local terms energy: -141.295233 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -398.526511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.526511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.602505 (E_RNA) where: Base-Base interactions energy: -260.145 where: short stacking energy: -110.837 Base-Backbone interact. energy: -0.654 local terms energy: -137.802714 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -27.851 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: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -372.684372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.684372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.866489 (E_RNA) where: Base-Base interactions energy: -244.954 where: short stacking energy: -104.004 Base-Backbone interact. energy: -1.023 local terms energy: -126.889546 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -350.145442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.145442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.563862 (E_RNA) where: Base-Base interactions energy: -229.604 where: short stacking energy: -101.360 Base-Backbone interact. energy: -1.521 local terms energy: -119.438978 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -27.403 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: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -336.518952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.518952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.806541 (E_RNA) where: Base-Base interactions energy: -227.633 where: short stacking energy: -98.525 Base-Backbone interact. energy: 0.051 local terms energy: -109.224890 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -16.699 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -338.991284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.991284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.419561 (E_RNA) where: Base-Base interactions energy: -223.324 where: short stacking energy: -98.553 Base-Backbone interact. energy: 0.252 local terms energy: -116.347292 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -24.742 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: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -331.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.357235 (E_RNA) where: Base-Base interactions energy: -226.289 where: short stacking energy: -96.219 Base-Backbone interact. energy: -0.132 local terms energy: -104.936877 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -21.988 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: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -478.523652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.523652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.609573 (E_RNA) where: Base-Base interactions energy: -319.473 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.189 local terms energy: -158.947633 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -44.561 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: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -461.482525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.482525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.660352 (E_RNA) where: Base-Base interactions energy: -321.596 where: short stacking energy: -146.115 Base-Backbone interact. energy: -0.760 local terms energy: -139.304911 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -422.492025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.492025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.878855 (E_RNA) where: Base-Base interactions energy: -274.280 where: short stacking energy: -118.377 Base-Backbone interact. energy: -0.105 local terms energy: -148.493868 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -416.266524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.266524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.507292 (E_RNA) where: Base-Base interactions energy: -285.715 where: short stacking energy: -120.672 Base-Backbone interact. energy: -0.160 local terms energy: -130.631794 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -370.637896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.637896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.809283 (E_RNA) where: Base-Base interactions energy: -236.691 where: short stacking energy: -99.230 Base-Backbone interact. energy: -0.734 local terms energy: -133.384674 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -28.517 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: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -365.421357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.421357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.820915 (E_RNA) where: Base-Base interactions energy: -251.374 where: short stacking energy: -114.639 Base-Backbone interact. energy: -0.517 local terms energy: -113.929822 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -368.259507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.259507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.547802 (E_RNA) where: Base-Base interactions energy: -246.109 where: short stacking energy: -117.730 Base-Backbone interact. energy: -0.039 local terms energy: -122.398927 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -29.729 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: 454 Temperature: 1.250000 Total energy: -352.132866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.132866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.328124 (E_RNA) where: Base-Base interactions energy: -238.996 where: short stacking energy: -105.349 Base-Backbone interact. energy: -1.253 local terms energy: -112.079062 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -338.932267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.932267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.164269 (E_RNA) where: Base-Base interactions energy: -222.708 where: short stacking energy: -103.584 Base-Backbone interact. energy: -0.413 local terms energy: -116.043984 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -348.575738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.575738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.283003 (E_RNA) where: Base-Base interactions energy: -232.858 where: short stacking energy: -109.553 Base-Backbone interact. energy: 0.115 local terms energy: -116.540301 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -474.025180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.025180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.057905 (E_RNA) where: Base-Base interactions energy: -318.698 where: short stacking energy: -146.385 Base-Backbone interact. energy: 2.714 local terms energy: -158.074457 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -39.337 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: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -429.219152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.219152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.417286 (E_RNA) where: Base-Base interactions energy: -287.600 where: short stacking energy: -136.435 Base-Backbone interact. energy: -0.046 local terms energy: -141.771451 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -41.066 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: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -452.921762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.921762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.128769 (E_RNA) where: Base-Base interactions energy: -298.811 where: short stacking energy: -126.629 Base-Backbone interact. energy: -0.767 local terms energy: -153.551208 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -41.021 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: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -413.303112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.303112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.351912 (E_RNA) where: Base-Base interactions energy: -278.255 where: short stacking energy: -122.048 Base-Backbone interact. energy: -0.317 local terms energy: -134.779480 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -383.632116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.632116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.867475 (E_RNA) where: Base-Base interactions energy: -248.729 where: short stacking energy: -107.627 Base-Backbone interact. energy: -0.531 local terms energy: -134.606679 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -28.478 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: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -385.038072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.038072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.228957 (E_RNA) where: Base-Base interactions energy: -257.666 where: short stacking energy: -119.885 Base-Backbone interact. energy: 3.038 local terms energy: -130.600469 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -371.284335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.284335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.425245 (E_RNA) where: Base-Base interactions energy: -259.887 where: short stacking energy: -102.482 Base-Backbone interact. energy: 0.592 local terms energy: -112.130733 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -374.591977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.591977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.122222 (E_RNA) where: Base-Base interactions energy: -260.095 where: short stacking energy: -101.731 Base-Backbone interact. energy: -0.664 local terms energy: -114.363670 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -350.333172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.333172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.622058 (E_RNA) where: Base-Base interactions energy: -241.882 where: short stacking energy: -110.215 Base-Backbone interact. energy: -0.258 local terms energy: -108.482196 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -22.674 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: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -335.500333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.500333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.809587 (E_RNA) where: Base-Base interactions energy: -228.788 where: short stacking energy: -87.235 Base-Backbone interact. energy: 2.958 local terms energy: -109.979943 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -21.024 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: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -471.364492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.364492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.365092 (E_RNA) where: Base-Base interactions energy: -315.698 where: short stacking energy: -143.972 Base-Backbone interact. energy: -1.022 local terms energy: -154.645248 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -441.817147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.817147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.832141 (E_RNA) where: Base-Base interactions energy: -286.413 where: short stacking energy: -135.718 Base-Backbone interact. energy: -0.072 local terms energy: -155.347315 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -43.354 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: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -433.631186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.631186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.694161 (E_RNA) where: Base-Base interactions energy: -293.302 where: short stacking energy: -128.416 Base-Backbone interact. energy: -0.386 local terms energy: -140.006132 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -432.187295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.187295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.288017 (E_RNA) where: Base-Base interactions energy: -305.709 where: short stacking energy: -142.196 Base-Backbone interact. energy: -0.135 local terms energy: -126.443750 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -38.865 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: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -385.274372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.274372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.391088 (E_RNA) where: Base-Base interactions energy: -264.073 where: short stacking energy: -122.480 Base-Backbone interact. energy: -0.895 local terms energy: -120.423280 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -387.564586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.564586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.791322 (E_RNA) where: Base-Base interactions energy: -270.522 where: short stacking energy: -113.252 Base-Backbone interact. energy: -0.523 local terms energy: -116.746106 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -381.233039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.233039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.707058 (E_RNA) where: Base-Base interactions energy: -258.917 where: short stacking energy: -116.308 Base-Backbone interact. energy: -0.197 local terms energy: -122.593300 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -26.162 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -377.499764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.499764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.636242 (E_RNA) where: Base-Base interactions energy: -254.881 where: short stacking energy: -109.055 Base-Backbone interact. energy: 2.592 local terms energy: -125.346964 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -31.158 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: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -353.969709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.969709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.055221 (E_RNA) where: Base-Base interactions energy: -248.165 where: short stacking energy: -111.002 Base-Backbone interact. energy: -0.141 local terms energy: -105.748802 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -30.099 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: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -343.753747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.753747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.905876 (E_RNA) where: Base-Base interactions energy: -229.147 where: short stacking energy: -100.309 Base-Backbone interact. energy: -0.551 local terms energy: -114.208303 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -25.634 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: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -474.082199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.082199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.393848 (E_RNA) where: Base-Base interactions energy: -316.025 where: short stacking energy: -140.711 Base-Backbone interact. energy: -0.475 local terms energy: -157.893257 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -441.186271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.186271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.341053 (E_RNA) where: Base-Base interactions energy: -297.980 where: short stacking energy: -137.827 Base-Backbone interact. energy: -0.115 local terms energy: -143.246018 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -40.739 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: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -421.656717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.656717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.730420 (E_RNA) where: Base-Base interactions energy: -283.871 where: short stacking energy: -128.169 Base-Backbone interact. energy: -0.400 local terms energy: -137.458947 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -421.398225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.398225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.512225 (E_RNA) where: Base-Base interactions energy: -289.398 where: short stacking energy: -122.918 Base-Backbone interact. energy: 2.118 local terms energy: -134.232756 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -423.950232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.950232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.953347 (E_RNA) where: Base-Base interactions energy: -289.126 where: short stacking energy: -129.707 Base-Backbone interact. energy: -1.149 local terms energy: -133.678940 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -38.742 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: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -387.644259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.644259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.912316 (E_RNA) where: Base-Base interactions energy: -254.048 where: short stacking energy: -114.166 Base-Backbone interact. energy: -0.588 local terms energy: -133.277164 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -362.241696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.241696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.525544 (E_RNA) where: Base-Base interactions energy: -242.916 where: short stacking energy: -116.095 Base-Backbone interact. energy: -0.432 local terms energy: -119.177473 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -343.899893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.899893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.185354 (E_RNA) where: Base-Base interactions energy: -222.570 where: short stacking energy: -94.355 Base-Backbone interact. energy: 0.572 local terms energy: -122.186962 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -358.222595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.222595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.487828 (E_RNA) where: Base-Base interactions energy: -240.634 where: short stacking energy: -110.192 Base-Backbone interact. energy: -0.058 local terms energy: -117.795820 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -336.580102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.580102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.399460 (E_RNA) where: Base-Base interactions energy: -223.543 where: short stacking energy: -94.547 Base-Backbone interact. energy: 0.038 local terms energy: -113.894291 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -24.928 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: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -442.633560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.633560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.768775 (E_RNA) where: Base-Base interactions energy: -300.382 where: short stacking energy: -121.734 Base-Backbone interact. energy: -1.165 local terms energy: -141.221948 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -469.978001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.978001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.009808 (E_RNA) where: Base-Base interactions energy: -319.956 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.208 local terms energy: -149.845767 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -44.395 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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -441.055288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.055288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.164412 (E_RNA) where: Base-Base interactions energy: -295.337 where: short stacking energy: -133.268 Base-Backbone interact. energy: 0.553 local terms energy: -146.380280 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -396.098848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.098848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.758106 (E_RNA) where: Base-Base interactions energy: -265.273 where: short stacking energy: -117.885 Base-Backbone interact. energy: -0.151 local terms energy: -131.334051 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -420.152565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.152565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.375516 (E_RNA) where: Base-Base interactions energy: -286.234 where: short stacking energy: -123.368 Base-Backbone interact. energy: 0.002 local terms energy: -134.143981 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -383.287084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.287084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.356787 (E_RNA) where: Base-Base interactions energy: -266.024 where: short stacking energy: -118.543 Base-Backbone interact. energy: -0.133 local terms energy: -117.199812 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -32.846 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: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -354.288704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.288704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.588233 (E_RNA) where: Base-Base interactions energy: -236.383 where: short stacking energy: -103.411 Base-Backbone interact. energy: -0.146 local terms energy: -118.058710 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -22.857 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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -369.281160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.281160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.683052 (E_RNA) where: Base-Base interactions energy: -253.623 where: short stacking energy: -119.525 Base-Backbone interact. energy: -0.238 local terms energy: -115.822453 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -31.464 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: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -342.473259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.473259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.559121 (E_RNA) where: Base-Base interactions energy: -232.935 where: short stacking energy: -96.772 Base-Backbone interact. energy: -0.544 local terms energy: -109.079585 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -23.786 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: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -323.644233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.644233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.956480 (E_RNA) where: Base-Base interactions energy: -219.598 where: short stacking energy: -104.097 Base-Backbone interact. energy: 0.493 local terms energy: -104.851476 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -27.128 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: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -433.879469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.879469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.036263 (E_RNA) where: Base-Base interactions energy: -291.762 where: short stacking energy: -129.900 Base-Backbone interact. energy: -0.660 local terms energy: -141.614412 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -473.322441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.322441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.575780 (E_RNA) where: Base-Base interactions energy: -317.705 where: short stacking energy: -138.191 Base-Backbone interact. energy: -1.108 local terms energy: -154.762348 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -42.049 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -428.699109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.699109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.871998 (E_RNA) where: Base-Base interactions energy: -295.292 where: short stacking energy: -125.204 Base-Backbone interact. energy: 1.483 local terms energy: -135.063279 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -419.824241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.824241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.175197 (E_RNA) where: Base-Base interactions energy: -284.874 where: short stacking energy: -139.772 Base-Backbone interact. energy: -1.225 local terms energy: -134.075818 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -42.852 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: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -395.503137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.503137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.675183 (E_RNA) where: Base-Base interactions energy: -268.645 where: short stacking energy: -121.030 Base-Backbone interact. energy: 0.659 local terms energy: -127.689357 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -375.894658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.894658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.149103 (E_RNA) where: Base-Base interactions energy: -249.545 where: short stacking energy: -114.664 Base-Backbone interact. energy: -0.666 local terms energy: -125.937290 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -363.262487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.262487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.632958 (E_RNA) where: Base-Base interactions energy: -250.181 where: short stacking energy: -114.512 Base-Backbone interact. energy: -0.199 local terms energy: -113.253330 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -24.024 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: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -336.895758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.895758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.085918 (E_RNA) where: Base-Base interactions energy: -224.271 where: short stacking energy: -92.466 Base-Backbone interact. energy: -0.956 local terms energy: -111.858446 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -342.823431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.823431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.198815 (E_RNA) where: Base-Base interactions energy: -230.948 where: short stacking energy: -101.722 Base-Backbone interact. energy: -0.218 local terms energy: -112.032452 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -21.663 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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -333.250269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.250269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.970270 (E_RNA) where: Base-Base interactions energy: -227.049 where: short stacking energy: -92.688 Base-Backbone interact. energy: -0.603 local terms energy: -106.318483 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -22.348 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: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -485.701233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.701233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.714081 (E_RNA) where: Base-Base interactions energy: -328.922 where: short stacking energy: -150.141 Base-Backbone interact. energy: -0.051 local terms energy: -156.741251 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -436.032043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.032043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.210091 (E_RNA) where: Base-Base interactions energy: -290.664 where: short stacking energy: -130.582 Base-Backbone interact. energy: -0.295 local terms energy: -145.251227 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -435.181977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.181977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.199457 (E_RNA) where: Base-Base interactions energy: -306.620 where: short stacking energy: -138.233 Base-Backbone interact. energy: -0.635 local terms energy: -127.944405 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -39.077 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: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -425.771237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.771237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.796178 (E_RNA) where: Base-Base interactions energy: -287.690 where: short stacking energy: -115.656 Base-Backbone interact. energy: -0.982 local terms energy: -137.124721 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -38.329 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: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -409.542480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.542480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.867078 (E_RNA) where: Base-Base interactions energy: -285.637 where: short stacking energy: -123.779 Base-Backbone interact. energy: -1.149 local terms energy: -123.080851 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -353.862080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.862080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.142559 (E_RNA) where: Base-Base interactions energy: -235.232 where: short stacking energy: -100.527 Base-Backbone interact. energy: -0.193 local terms energy: -118.718109 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -361.964407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.964407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.233046 (E_RNA) where: Base-Base interactions energy: -245.344 where: short stacking energy: -103.178 Base-Backbone interact. energy: -1.127 local terms energy: -115.762076 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -350.052192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.052192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.140175 (E_RNA) where: Base-Base interactions energy: -243.975 where: short stacking energy: -96.289 Base-Backbone interact. energy: 0.856 local terms energy: -107.021104 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -18.355 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -345.770123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.770123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.981774 (E_RNA) where: Base-Base interactions energy: -227.246 where: short stacking energy: -103.188 Base-Backbone interact. energy: -0.195 local terms energy: -118.541199 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -26.277 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: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -347.354411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.354411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.392280 (E_RNA) where: Base-Base interactions energy: -241.941 where: short stacking energy: -95.927 Base-Backbone interact. energy: -0.102 local terms energy: -105.349644 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -25.718 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: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -473.589567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.589567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.609268 (E_RNA) where: Base-Base interactions energy: -326.414 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.122 local terms energy: -147.073402 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -439.409102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.409102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.435318 (E_RNA) where: Base-Base interactions energy: -291.849 where: short stacking energy: -124.948 Base-Backbone interact. energy: -0.911 local terms energy: -146.675250 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -39.963 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: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -441.214356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.214356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.288265 (E_RNA) where: Base-Base interactions energy: -300.257 where: short stacking energy: -138.512 Base-Backbone interact. energy: -1.793 local terms energy: -139.238579 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -413.457290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.457290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.529771 (E_RNA) where: Base-Base interactions energy: -269.922 where: short stacking energy: -127.997 Base-Backbone interact. energy: -0.029 local terms energy: -143.578613 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -39.113 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: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -414.712189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.712189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.858279 (E_RNA) where: Base-Base interactions energy: -275.544 where: short stacking energy: -124.071 Base-Backbone interact. energy: -0.310 local terms energy: -139.004594 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -359.293597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.293597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.482855 (E_RNA) where: Base-Base interactions energy: -242.349 where: short stacking energy: -97.929 Base-Backbone interact. energy: -0.113 local terms energy: -117.020881 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -364.394533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.394533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.779331 (E_RNA) where: Base-Base interactions energy: -243.517 where: short stacking energy: -93.449 Base-Backbone interact. energy: -0.145 local terms energy: -121.117918 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -361.367537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.367537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.762126 (E_RNA) where: Base-Base interactions energy: -238.181 where: short stacking energy: -105.081 Base-Backbone interact. energy: 0.585 local terms energy: -124.166756 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -25.330 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: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -354.788146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.788146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.969043 (E_RNA) where: Base-Base interactions energy: -244.416 where: short stacking energy: -89.877 Base-Backbone interact. energy: -0.603 local terms energy: -109.949863 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -23.410 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: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -322.701337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.701337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.444713 (E_RNA) where: Base-Base interactions energy: -223.755 where: short stacking energy: -97.835 Base-Backbone interact. energy: -1.064 local terms energy: -98.625711 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -463.252964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.252964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.314225 (E_RNA) where: Base-Base interactions energy: -313.445 where: short stacking energy: -133.182 Base-Backbone interact. energy: -0.705 local terms energy: -149.164732 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -446.371424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.371424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.614336 (E_RNA) where: Base-Base interactions energy: -304.987 where: short stacking energy: -136.031 Base-Backbone interact. energy: -0.844 local terms energy: -140.783191 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -40.357 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: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -432.008526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.008526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.169442 (E_RNA) where: Base-Base interactions energy: -294.037 where: short stacking energy: -137.643 Base-Backbone interact. energy: -0.541 local terms energy: -137.592024 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -412.585137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.585137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.646824 (E_RNA) where: Base-Base interactions energy: -273.069 where: short stacking energy: -126.825 Base-Backbone interact. energy: -0.576 local terms energy: -139.001764 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -397.298853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.298853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.368981 (E_RNA) where: Base-Base interactions energy: -262.592 where: short stacking energy: -111.684 Base-Backbone interact. energy: -0.092 local terms energy: -134.684903 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -30.374 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: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -389.951453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.951453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.264810 (E_RNA) where: Base-Base interactions energy: -266.843 where: short stacking energy: -122.882 Base-Backbone interact. energy: -0.034 local terms energy: -123.388068 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -374.669365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.669365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.938405 (E_RNA) where: Base-Base interactions energy: -249.709 where: short stacking energy: -107.592 Base-Backbone interact. energy: -1.333 local terms energy: -123.896105 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -343.503112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.503112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.893594 (E_RNA) where: Base-Base interactions energy: -235.084 where: short stacking energy: -105.334 Base-Backbone interact. energy: -0.043 local terms energy: -108.766114 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -28.126 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: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -338.321371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.321371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.612177 (E_RNA) where: Base-Base interactions energy: -225.657 where: short stacking energy: -97.575 Base-Backbone interact. energy: 1.510 local terms energy: -114.464644 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -334.359662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.359662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.744179 (E_RNA) where: Base-Base interactions energy: -213.632 where: short stacking energy: -91.124 Base-Backbone interact. energy: 2.505 local terms energy: -123.616448 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -463.291323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.291323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.382775 (E_RNA) where: Base-Base interactions energy: -318.911 where: short stacking energy: -130.683 Base-Backbone interact. energy: -0.168 local terms energy: -144.303285 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -39.825 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: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -439.602687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.602687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.780183 (E_RNA) where: Base-Base interactions energy: -295.195 where: short stacking energy: -133.896 Base-Backbone interact. energy: -0.149 local terms energy: -144.436121 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -37.074 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: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -419.144483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.144483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.279234 (E_RNA) where: Base-Base interactions energy: -283.108 where: short stacking energy: -127.334 Base-Backbone interact. energy: -1.652 local terms energy: -134.519306 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -32.070 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: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -410.373192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.373192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.971181 (E_RNA) where: Base-Base interactions energy: -275.145 where: short stacking energy: -125.428 Base-Backbone interact. energy: -0.850 local terms energy: -134.976402 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -39.206 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: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -380.198013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.198013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.574936 (E_RNA) where: Base-Base interactions energy: -251.857 where: short stacking energy: -108.423 Base-Backbone interact. energy: 1.090 local terms energy: -129.807055 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -367.223591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.223591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.241952 (E_RNA) where: Base-Base interactions energy: -251.746 where: short stacking energy: -116.308 Base-Backbone interact. energy: -0.288 local terms energy: -115.208370 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -27.213 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: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -367.626791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.626791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.984914 (E_RNA) where: Base-Base interactions energy: -245.066 where: short stacking energy: -112.779 Base-Backbone interact. energy: -0.917 local terms energy: -122.001985 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -363.183970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.183970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.583603 (E_RNA) where: Base-Base interactions energy: -241.373 where: short stacking energy: -107.144 Base-Backbone interact. energy: -0.502 local terms energy: -121.708591 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -28.764 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: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -324.504534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.504534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.990640 (E_RNA) where: Base-Base interactions energy: -222.271 where: short stacking energy: -84.604 Base-Backbone interact. energy: -1.021 local terms energy: -101.698372 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -329.305121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.305121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.893179 (E_RNA) where: Base-Base interactions energy: -215.920 where: short stacking energy: -95.067 Base-Backbone interact. energy: -0.598 local terms energy: -113.375339 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -21.890 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: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -465.942587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.942587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.648978 (E_RNA) where: Base-Base interactions energy: -316.335 where: short stacking energy: -142.930 Base-Backbone interact. energy: -0.649 local terms energy: -149.665163 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -439.229388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.229388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.253661 (E_RNA) where: Base-Base interactions energy: -295.119 where: short stacking energy: -134.807 Base-Backbone interact. energy: -0.456 local terms energy: -143.678807 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -401.664809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.664809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.803834 (E_RNA) where: Base-Base interactions energy: -259.932 where: short stacking energy: -121.799 Base-Backbone interact. energy: -0.103 local terms energy: -141.769285 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -34.450 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: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -424.294347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.294347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.533195 (E_RNA) where: Base-Base interactions energy: -285.231 where: short stacking energy: -128.954 Base-Backbone interact. energy: -0.033 local terms energy: -139.268951 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -37.600 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: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -365.486373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.486373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.643198 (E_RNA) where: Base-Base interactions energy: -247.780 where: short stacking energy: -112.076 Base-Backbone interact. energy: -0.908 local terms energy: -116.955012 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -25.720 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: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -359.921461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.921461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.233448 (E_RNA) where: Base-Base interactions energy: -248.476 where: short stacking energy: -102.975 Base-Backbone interact. energy: -1.797 local terms energy: -109.960193 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -364.883736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.883736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.237893 (E_RNA) where: Base-Base interactions energy: -244.857 where: short stacking energy: -107.445 Base-Backbone interact. energy: -0.593 local terms energy: -119.787264 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -27.695 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: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -347.844582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.844582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.178513 (E_RNA) where: Base-Base interactions energy: -237.864 where: short stacking energy: -97.365 Base-Backbone interact. energy: -0.528 local terms energy: -109.785660 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -27.699 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: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -342.324965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.324965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.771530 (E_RNA) where: Base-Base interactions energy: -236.037 where: short stacking energy: -99.919 Base-Backbone interact. energy: -0.858 local terms energy: -105.876580 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -27.579 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: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -316.393651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.393651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.606224 (E_RNA) where: Base-Base interactions energy: -214.177 where: short stacking energy: -93.632 Base-Backbone interact. energy: -0.959 local terms energy: -101.470406 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -472.383349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.383349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.544997 (E_RNA) where: Base-Base interactions energy: -319.919 where: short stacking energy: -135.832 Base-Backbone interact. energy: -0.565 local terms energy: -152.060245 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -39.145 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: 465 Temperature: 0.950000 Total energy: -418.938388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.938388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.940226 (E_RNA) where: Base-Base interactions energy: -279.260 where: short stacking energy: -132.441 Base-Backbone interact. energy: -0.194 local terms energy: -139.486267 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -37.783 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: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -443.371204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.371204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.834227 (E_RNA) where: Base-Base interactions energy: -295.777 where: short stacking energy: -133.624 Base-Backbone interact. energy: -0.767 local terms energy: -147.290470 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -423.519925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.519925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.619818 (E_RNA) where: Base-Base interactions energy: -288.502 where: short stacking energy: -133.856 Base-Backbone interact. energy: -0.787 local terms energy: -134.331495 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -42.121 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: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -364.775176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.775176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.993869 (E_RNA) where: Base-Base interactions energy: -237.779 where: short stacking energy: -101.159 Base-Backbone interact. energy: -0.400 local terms energy: -126.814799 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -364.773147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.773147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.135606 (E_RNA) where: Base-Base interactions energy: -246.572 where: short stacking energy: -102.081 Base-Backbone interact. energy: -0.836 local terms energy: -117.727888 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -375.958260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.958260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.964702 (E_RNA) where: Base-Base interactions energy: -253.967 where: short stacking energy: -113.933 Base-Backbone interact. energy: -1.710 local terms energy: -120.288041 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -27.334 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -357.440052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.440052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.630758 (E_RNA) where: Base-Base interactions energy: -242.800 where: short stacking energy: -98.692 Base-Backbone interact. energy: 0.788 local terms energy: -115.618315 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -26.789 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: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -337.920002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.920002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.179893 (E_RNA) where: Base-Base interactions energy: -220.162 where: short stacking energy: -84.662 Base-Backbone interact. energy: -1.165 local terms energy: -116.853367 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -319.284049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.284049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.472946 (E_RNA) where: Base-Base interactions energy: -203.448 where: short stacking energy: -87.800 Base-Backbone interact. energy: -0.464 local terms energy: -115.561268 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -23.306 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: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -460.019561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.019561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.107769 (E_RNA) where: Base-Base interactions energy: -308.196 where: short stacking energy: -131.623 Base-Backbone interact. energy: -1.771 local terms energy: -150.139928 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -450.086499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.086499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.219299 (E_RNA) where: Base-Base interactions energy: -302.531 where: short stacking energy: -137.561 Base-Backbone interact. energy: -0.060 local terms energy: -147.628467 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -446.731544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.731544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.901456 (E_RNA) where: Base-Base interactions energy: -297.536 where: short stacking energy: -128.092 Base-Backbone interact. energy: -0.213 local terms energy: -149.152389 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -401.956322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.956322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.885552 (E_RNA) where: Base-Base interactions energy: -267.467 where: short stacking energy: -109.125 Base-Backbone interact. energy: 0.278 local terms energy: -135.696981 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -382.579361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.579361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.589614 (E_RNA) where: Base-Base interactions energy: -252.933 where: short stacking energy: -110.249 Base-Backbone interact. energy: -0.280 local terms energy: -129.377525 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -388.614927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.614927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.866599 (E_RNA) where: Base-Base interactions energy: -259.720 where: short stacking energy: -113.030 Base-Backbone interact. energy: -1.784 local terms energy: -127.363002 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -29.231 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -356.721443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.721443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.162779 (E_RNA) where: Base-Base interactions energy: -244.563 where: short stacking energy: -107.686 Base-Backbone interact. energy: -0.210 local terms energy: -112.389907 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -27.021 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: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -349.693443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.693443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.930885 (E_RNA) where: Base-Base interactions energy: -239.607 where: short stacking energy: -109.858 Base-Backbone interact. energy: -0.260 local terms energy: -110.063393 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -349.896160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.896160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.225968 (E_RNA) where: Base-Base interactions energy: -232.717 where: short stacking energy: -99.513 Base-Backbone interact. energy: 0.252 local terms energy: -117.760923 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -320.797124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.797124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.928104 (E_RNA) where: Base-Base interactions energy: -226.797 where: short stacking energy: -93.575 Base-Backbone interact. energy: -0.392 local terms energy: -93.739221 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -455.443067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.443067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.712012 (E_RNA) where: Base-Base interactions energy: -301.239 where: short stacking energy: -125.470 Base-Backbone interact. energy: -0.395 local terms energy: -154.078522 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -449.513327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.513327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.816099 (E_RNA) where: Base-Base interactions energy: -304.470 where: short stacking energy: -132.026 Base-Backbone interact. energy: -0.650 local terms energy: -144.696781 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -432.609005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.609005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.832607 (E_RNA) where: Base-Base interactions energy: -292.085 where: short stacking energy: -129.334 Base-Backbone interact. energy: -0.232 local terms energy: -140.514779 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -35.283 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: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -395.883933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.883933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.135735 (E_RNA) where: Base-Base interactions energy: -266.784 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.792 local terms energy: -128.560416 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -390.240636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.240636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.359589 (E_RNA) where: Base-Base interactions energy: -262.644 where: short stacking energy: -103.301 Base-Backbone interact. energy: -1.108 local terms energy: -126.607421 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -381.388139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.388139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.645765 (E_RNA) where: Base-Base interactions energy: -252.052 where: short stacking energy: -109.321 Base-Backbone interact. energy: -0.712 local terms energy: -128.881947 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -352.391320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.391320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.613826 (E_RNA) where: Base-Base interactions energy: -237.987 where: short stacking energy: -105.774 Base-Backbone interact. energy: -0.229 local terms energy: -114.397349 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -354.355792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.355792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.510752 (E_RNA) where: Base-Base interactions energy: -242.122 where: short stacking energy: -104.688 Base-Backbone interact. energy: -0.513 local terms energy: -111.875991 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -32.281 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: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -333.418698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.418698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.074894 (E_RNA) where: Base-Base interactions energy: -216.748 where: short stacking energy: -88.590 Base-Backbone interact. energy: 0.511 local terms energy: -117.837819 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -337.775289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.775289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.996905 (E_RNA) where: Base-Base interactions energy: -233.179 where: short stacking energy: -91.209 Base-Backbone interact. energy: 0.937 local terms energy: -105.754954 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -450.536085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.536085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.654342 (E_RNA) where: Base-Base interactions energy: -306.098 where: short stacking energy: -137.019 Base-Backbone interact. energy: -0.150 local terms energy: -144.406597 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -43.556 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: 468 Temperature: 0.950000 Total energy: -433.058774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.058774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.238767 (E_RNA) where: Base-Base interactions energy: -299.727 where: short stacking energy: -120.651 Base-Backbone interact. energy: -1.185 local terms energy: -132.327519 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -426.386392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.386392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.416528 (E_RNA) where: Base-Base interactions energy: -287.291 where: short stacking energy: -126.466 Base-Backbone interact. energy: -0.377 local terms energy: -138.747727 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -40.749 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: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -402.005998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.005998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.733909 (E_RNA) where: Base-Base interactions energy: -265.015 where: short stacking energy: -122.072 Base-Backbone interact. energy: -0.228 local terms energy: -137.491122 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -375.278523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.278523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.971202 (E_RNA) where: Base-Base interactions energy: -259.930 where: short stacking energy: -101.793 Base-Backbone interact. energy: 0.137 local terms energy: -116.178078 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -386.661467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.661467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.416772 (E_RNA) where: Base-Base interactions energy: -256.029 where: short stacking energy: -108.448 Base-Backbone interact. energy: 1.549 local terms energy: -132.936893 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -364.023454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.023454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.409232 (E_RNA) where: Base-Base interactions energy: -251.920 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.280 local terms energy: -112.209722 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -357.733140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.733140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.900620 (E_RNA) where: Base-Base interactions energy: -234.968 where: short stacking energy: -107.604 Base-Backbone interact. energy: -1.147 local terms energy: -121.785460 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -337.909411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.909411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.909411 (E_RNA) where: Base-Base interactions energy: -227.775 where: short stacking energy: -95.494 Base-Backbone interact. energy: -0.222 local terms energy: -109.913109 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -23.082 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: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -328.436458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.436458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.815137 (E_RNA) where: Base-Base interactions energy: -219.847 where: short stacking energy: -109.749 Base-Backbone interact. energy: -0.051 local terms energy: -108.917615 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -23.948 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: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -454.792977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.792977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.025212 (E_RNA) where: Base-Base interactions energy: -312.939 where: short stacking energy: -139.963 Base-Backbone interact. energy: -1.418 local terms energy: -140.668191 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -44.414 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: 469 Temperature: 0.950000 Total energy: -438.652577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.652577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.903997 (E_RNA) where: Base-Base interactions energy: -286.987 where: short stacking energy: -129.956 Base-Backbone interact. energy: -0.461 local terms energy: -151.456028 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -36.753 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: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -427.048610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.048610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.420835 (E_RNA) where: Base-Base interactions energy: -290.869 where: short stacking energy: -125.261 Base-Backbone interact. energy: -0.947 local terms energy: -135.605312 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -404.405857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.405857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.672596 (E_RNA) where: Base-Base interactions energy: -270.655 where: short stacking energy: -127.523 Base-Backbone interact. energy: -0.543 local terms energy: -133.474595 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -34.967 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: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -394.154066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.154066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.271912 (E_RNA) where: Base-Base interactions energy: -264.280 where: short stacking energy: -118.518 Base-Backbone interact. energy: -0.044 local terms energy: -129.947312 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -376.597131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.597131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.808944 (E_RNA) where: Base-Base interactions energy: -248.329 where: short stacking energy: -101.487 Base-Backbone interact. energy: -1.003 local terms energy: -127.476895 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -348.860648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.860648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.222189 (E_RNA) where: Base-Base interactions energy: -237.294 where: short stacking energy: -98.848 Base-Backbone interact. energy: -0.155 local terms energy: -111.772453 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -23.336 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: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -343.953690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.953690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.376431 (E_RNA) where: Base-Base interactions energy: -232.885 where: short stacking energy: -99.353 Base-Backbone interact. energy: 2.810 local terms energy: -114.301220 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -27.356 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: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -339.975680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.975680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.120470 (E_RNA) where: Base-Base interactions energy: -231.172 where: short stacking energy: -91.274 Base-Backbone interact. energy: 1.327 local terms energy: -110.275064 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -28.565 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: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -324.409419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.409419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.507331 (E_RNA) where: Base-Base interactions energy: -216.683 where: short stacking energy: -84.753 Base-Backbone interact. energy: -0.505 local terms energy: -107.319189 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -464.941597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.941597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.039501 (E_RNA) where: Base-Base interactions energy: -313.533 where: short stacking energy: -139.977 Base-Backbone interact. energy: -1.870 local terms energy: -149.636570 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -41.036 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: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -431.242321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.242321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.286450 (E_RNA) where: Base-Base interactions energy: -291.598 where: short stacking energy: -139.271 Base-Backbone interact. energy: -1.032 local terms energy: -138.656510 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -436.794509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.794509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.142611 (E_RNA) where: Base-Base interactions energy: -298.925 where: short stacking energy: -126.876 Base-Backbone interact. energy: -0.274 local terms energy: -137.943214 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -35.901 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: 470 Temperature: 1.050000 Total energy: -406.526379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.526379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.756844 (E_RNA) where: Base-Base interactions energy: -271.042 where: short stacking energy: -116.965 Base-Backbone interact. energy: -0.273 local terms energy: -135.442328 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -409.498980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.498980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.555125 (E_RNA) where: Base-Base interactions energy: -275.440 where: short stacking energy: -126.817 Base-Backbone interact. energy: -0.968 local terms energy: -133.147051 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -34.601 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: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -381.046913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.046913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.539357 (E_RNA) where: Base-Base interactions energy: -256.766 where: short stacking energy: -108.132 Base-Backbone interact. energy: -0.590 local terms energy: -124.183685 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -363.330544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.330544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.432959 (E_RNA) where: Base-Base interactions energy: -238.209 where: short stacking energy: -93.791 Base-Backbone interact. energy: -0.240 local terms energy: -124.983981 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -22.835 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: 470 Temperature: 1.250000 Total energy: -352.952140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.952140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.305781 (E_RNA) where: Base-Base interactions energy: -231.967 where: short stacking energy: -94.202 Base-Backbone interact. energy: -0.440 local terms energy: -120.898357 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -349.839733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.839733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.143183 (E_RNA) where: Base-Base interactions energy: -226.445 where: short stacking energy: -98.239 Base-Backbone interact. energy: -0.262 local terms energy: -123.435763 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -326.920308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.920308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.925469 (E_RNA) where: Base-Base interactions energy: -229.064 where: short stacking energy: -89.885 Base-Backbone interact. energy: 1.026 local terms energy: -98.886766 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -469.799942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.799942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.836715 (E_RNA) where: Base-Base interactions energy: -313.114 where: short stacking energy: -138.774 Base-Backbone interact. energy: -0.091 local terms energy: -156.631660 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -439.719710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.719710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.903706 (E_RNA) where: Base-Base interactions energy: -302.175 where: short stacking energy: -131.869 Base-Backbone interact. energy: -0.145 local terms energy: -137.584635 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -446.785161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.785161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.964951 (E_RNA) where: Base-Base interactions energy: -307.043 where: short stacking energy: -145.492 Base-Backbone interact. energy: -1.309 local terms energy: -138.613218 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -437.343336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.343336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.564851 (E_RNA) where: Base-Base interactions energy: -287.857 where: short stacking energy: -127.982 Base-Backbone interact. energy: -0.635 local terms energy: -149.073080 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -43.624 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: 471 Temperature: 1.100000 Total energy: -401.789180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.789180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.189218 (E_RNA) where: Base-Base interactions energy: -266.050 where: short stacking energy: -115.180 Base-Backbone interact. energy: 1.254 local terms energy: -137.393557 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -383.635288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.635288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.966048 (E_RNA) where: Base-Base interactions energy: -266.185 where: short stacking energy: -114.276 Base-Backbone interact. energy: -0.679 local terms energy: -117.102192 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -347.886383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.886383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.162191 (E_RNA) where: Base-Base interactions energy: -248.265 where: short stacking energy: -119.195 Base-Backbone interact. energy: -0.204 local terms energy: -99.692560 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -25.130 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: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -355.754810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.754810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.081633 (E_RNA) where: Base-Base interactions energy: -244.312 where: short stacking energy: -97.487 Base-Backbone interact. energy: -0.582 local terms energy: -111.187404 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -363.589564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.589564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.850004 (E_RNA) where: Base-Base interactions energy: -239.245 where: short stacking energy: -107.687 Base-Backbone interact. energy: -0.281 local terms energy: -124.324882 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -324.481190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.481190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.190788 (E_RNA) where: Base-Base interactions energy: -223.037 where: short stacking energy: -93.546 Base-Backbone interact. energy: 0.854 local terms energy: -103.008420 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -467.795540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.795540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.866357 (E_RNA) where: Base-Base interactions energy: -318.038 where: short stacking energy: -135.893 Base-Backbone interact. energy: -1.590 local terms energy: -148.238019 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -459.608460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.608460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.996260 (E_RNA) where: Base-Base interactions energy: -314.246 where: short stacking energy: -143.698 Base-Backbone interact. energy: -0.318 local terms energy: -145.432025 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -41.988 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: 472 Temperature: 1.000000 Total energy: -433.284637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.284637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.450854 (E_RNA) where: Base-Base interactions energy: -292.942 where: short stacking energy: -130.143 Base-Backbone interact. energy: -0.031 local terms energy: -140.477389 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -417.440201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.440201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.700587 (E_RNA) where: Base-Base interactions energy: -275.333 where: short stacking energy: -121.439 Base-Backbone interact. energy: -0.138 local terms energy: -142.229336 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -37.609 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: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -395.503534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.503534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.590357 (E_RNA) where: Base-Base interactions energy: -253.035 where: short stacking energy: -117.750 Base-Backbone interact. energy: -0.729 local terms energy: -141.827082 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -405.345555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.345555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.854457 (E_RNA) where: Base-Base interactions energy: -275.109 where: short stacking energy: -114.918 Base-Backbone interact. energy: -1.187 local terms energy: -129.558521 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -361.720059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.720059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.815404 (E_RNA) where: Base-Base interactions energy: -237.356 where: short stacking energy: -104.041 Base-Backbone interact. energy: -0.196 local terms energy: -124.263790 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -29.166 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: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -334.780996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.780996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.962707 (E_RNA) where: Base-Base interactions energy: -226.709 where: short stacking energy: -100.795 Base-Backbone interact. energy: -0.241 local terms energy: -108.012699 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -26.737 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: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -341.654320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.654320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.396526 (E_RNA) where: Base-Base interactions energy: -235.656 where: short stacking energy: -100.275 Base-Backbone interact. energy: 3.700 local terms energy: -110.441148 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -336.626163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.626163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.966032 (E_RNA) where: Base-Base interactions energy: -218.127 where: short stacking energy: -91.734 Base-Backbone interact. energy: -0.681 local terms energy: -118.157269 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -24.263 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: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -457.060295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.060295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.127245 (E_RNA) where: Base-Base interactions energy: -309.880 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.148 local terms energy: -147.099483 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -46.109 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: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -449.314628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.314628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.427393 (E_RNA) where: Base-Base interactions energy: -302.480 where: short stacking energy: -132.935 Base-Backbone interact. energy: -0.504 local terms energy: -146.443227 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -441.481706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.481706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.834289 (E_RNA) where: Base-Base interactions energy: -285.399 where: short stacking energy: -132.679 Base-Backbone interact. energy: -0.107 local terms energy: -156.328620 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -41.597 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: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -407.449422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.449422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.659236 (E_RNA) where: Base-Base interactions energy: -282.862 where: short stacking energy: -124.230 Base-Backbone interact. energy: -0.145 local terms energy: -124.651975 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -409.185117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.185117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.444456 (E_RNA) where: Base-Base interactions energy: -277.141 where: short stacking energy: -117.263 Base-Backbone interact. energy: -0.166 local terms energy: -132.137844 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -38.135 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: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -373.578507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.578507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.899341 (E_RNA) where: Base-Base interactions energy: -263.414 where: short stacking energy: -121.527 Base-Backbone interact. energy: -0.594 local terms energy: -109.890772 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -34.959 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: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -372.558380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.558380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.134441 (E_RNA) where: Base-Base interactions energy: -249.548 where: short stacking energy: -101.754 Base-Backbone interact. energy: -1.551 local terms energy: -122.035250 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -353.340512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.340512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.745724 (E_RNA) where: Base-Base interactions energy: -231.240 where: short stacking energy: -98.123 Base-Backbone interact. energy: -0.802 local terms energy: -121.703539 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -25.301 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: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -334.811012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.811012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.354854 (E_RNA) where: Base-Base interactions energy: -221.948 where: short stacking energy: -96.272 Base-Backbone interact. energy: -0.118 local terms energy: -113.289268 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -334.704046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.704046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.019612 (E_RNA) where: Base-Base interactions energy: -226.394 where: short stacking energy: -96.791 Base-Backbone interact. energy: 0.910 local terms energy: -109.535105 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -21.687 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: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -457.476154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.476154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.643387 (E_RNA) where: Base-Base interactions energy: -300.795 where: short stacking energy: -145.308 Base-Backbone interact. energy: -0.277 local terms energy: -156.571634 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -45.519 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: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -451.315352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.315352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.387999 (E_RNA) where: Base-Base interactions energy: -312.129 where: short stacking energy: -137.089 Base-Backbone interact. energy: -0.624 local terms energy: -138.635768 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -442.488026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.488026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.808881 (E_RNA) where: Base-Base interactions energy: -292.529 where: short stacking energy: -135.689 Base-Backbone interact. energy: -0.088 local terms energy: -150.191472 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -41.902 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: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -417.781777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.781777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.896971 (E_RNA) where: Base-Base interactions energy: -272.125 where: short stacking energy: -129.508 Base-Backbone interact. energy: -0.019 local terms energy: -145.752575 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -42.446 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: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -401.321447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.321447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.455400 (E_RNA) where: Base-Base interactions energy: -275.220 where: short stacking energy: -128.565 Base-Backbone interact. energy: -0.246 local terms energy: -125.988698 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -399.687083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.687083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.107744 (E_RNA) where: Base-Base interactions energy: -264.293 where: short stacking energy: -122.183 Base-Backbone interact. energy: -0.276 local terms energy: -135.539328 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -37.506 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: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -363.315784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.315784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.472659 (E_RNA) where: Base-Base interactions energy: -246.406 where: short stacking energy: -97.882 Base-Backbone interact. energy: -0.056 local terms energy: -117.010922 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -364.443289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.443289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.698038 (E_RNA) where: Base-Base interactions energy: -243.837 where: short stacking energy: -111.769 Base-Backbone interact. energy: -1.232 local terms energy: -119.629378 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -28.932 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: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -336.140007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.140007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.379766 (E_RNA) where: Base-Base interactions energy: -220.901 where: short stacking energy: -95.783 Base-Backbone interact. energy: -0.101 local terms energy: -115.378269 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -19.248 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: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -335.775761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.775761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.873412 (E_RNA) where: Base-Base interactions energy: -213.149 where: short stacking energy: -88.254 Base-Backbone interact. energy: -1.087 local terms energy: -121.637485 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -21.823 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: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -465.965561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.965561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.049363 (E_RNA) where: Base-Base interactions energy: -319.399 where: short stacking energy: -139.333 Base-Backbone interact. energy: -0.126 local terms energy: -146.524368 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -40.809 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: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -439.229495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.229495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.403114 (E_RNA) where: Base-Base interactions energy: -296.341 where: short stacking energy: -124.980 Base-Backbone interact. energy: 0.087 local terms energy: -143.149506 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -37.905 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: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -443.271137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.271137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.459660 (E_RNA) where: Base-Base interactions energy: -303.683 where: short stacking energy: -135.131 Base-Backbone interact. energy: -0.067 local terms energy: -139.709849 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -384.848119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.848119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.219759 (E_RNA) where: Base-Base interactions energy: -256.684 where: short stacking energy: -105.856 Base-Backbone interact. energy: -1.216 local terms energy: -127.318951 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -396.650248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.650248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.151744 (E_RNA) where: Base-Base interactions energy: -275.602 where: short stacking energy: -118.083 Base-Backbone interact. energy: -1.827 local terms energy: -119.722230 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -381.348132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.348132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.711337 (E_RNA) where: Base-Base interactions energy: -246.663 where: short stacking energy: -103.209 Base-Backbone interact. energy: -0.728 local terms energy: -134.320431 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -32.071 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: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -357.501808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.501808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.842361 (E_RNA) where: Base-Base interactions energy: -231.090 where: short stacking energy: -108.591 Base-Backbone interact. energy: -0.124 local terms energy: -126.628392 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -359.193693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.193693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.277159 (E_RNA) where: Base-Base interactions energy: -248.481 where: short stacking energy: -111.366 Base-Backbone interact. energy: -0.240 local terms energy: -110.556098 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -26.931 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: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -333.467125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.467125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.702486 (E_RNA) where: Base-Base interactions energy: -224.405 where: short stacking energy: -97.811 Base-Backbone interact. energy: -0.591 local terms energy: -108.706492 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -315.446861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.446861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.696478 (E_RNA) where: Base-Base interactions energy: -208.301 where: short stacking energy: -84.440 Base-Backbone interact. energy: -0.339 local terms energy: -107.056097 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -476.626998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.626998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.033035 (E_RNA) where: Base-Base interactions energy: -317.762 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.717 local terms energy: -158.554360 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -47.211 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: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -437.024079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.024079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.262280 (E_RNA) where: Base-Base interactions energy: -304.630 where: short stacking energy: -133.469 Base-Backbone interact. energy: 0.354 local terms energy: -132.985507 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -34.188 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: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -433.352275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.352275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.466838 (E_RNA) where: Base-Base interactions energy: -284.454 where: short stacking energy: -129.554 Base-Backbone interact. energy: -0.081 local terms energy: -148.931608 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -396.269134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.269134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.443616 (E_RNA) where: Base-Base interactions energy: -258.534 where: short stacking energy: -113.174 Base-Backbone interact. energy: 0.830 local terms energy: -138.739417 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -34.492 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: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -396.612052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.612052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.965615 (E_RNA) where: Base-Base interactions energy: -271.610 where: short stacking energy: -127.224 Base-Backbone interact. energy: -0.729 local terms energy: -124.626738 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -353.605709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.605709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.777872 (E_RNA) where: Base-Base interactions energy: -237.152 where: short stacking energy: -105.175 Base-Backbone interact. energy: 0.027 local terms energy: -116.653524 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -363.698903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.698903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.028120 (E_RNA) where: Base-Base interactions energy: -245.832 where: short stacking energy: -98.617 Base-Backbone interact. energy: -0.464 local terms energy: -117.732429 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -361.421089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.421089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.620651 (E_RNA) where: Base-Base interactions energy: -241.322 where: short stacking energy: -102.976 Base-Backbone interact. energy: -0.596 local terms energy: -119.702348 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -26.819 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: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -345.366019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.366019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.810749 (E_RNA) where: Base-Base interactions energy: -237.379 where: short stacking energy: -107.971 Base-Backbone interact. energy: -0.072 local terms energy: -108.359169 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -26.190 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: 476 Temperature: 1.350000 Total energy: -343.782978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.782978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.192880 (E_RNA) where: Base-Base interactions energy: -243.610 where: short stacking energy: -102.484 Base-Backbone interact. energy: 0.172 local terms energy: -100.754186 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -463.568774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.568774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.635946 (E_RNA) where: Base-Base interactions energy: -307.921 where: short stacking energy: -139.625 Base-Backbone interact. energy: -0.143 local terms energy: -155.571962 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -40.253 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: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -445.238877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.238877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.249366 (E_RNA) where: Base-Base interactions energy: -299.181 where: short stacking energy: -133.214 Base-Backbone interact. energy: -0.407 local terms energy: -145.661528 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -437.273681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.273681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.305236 (E_RNA) where: Base-Base interactions energy: -299.522 where: short stacking energy: -132.384 Base-Backbone interact. energy: -0.730 local terms energy: -137.053566 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -36.822 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: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -398.540638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.540638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.970052 (E_RNA) where: Base-Base interactions energy: -271.088 where: short stacking energy: -121.405 Base-Backbone interact. energy: -0.882 local terms energy: -126.999740 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -382.709316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.709316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.081931 (E_RNA) where: Base-Base interactions energy: -251.016 where: short stacking energy: -106.745 Base-Backbone interact. energy: 0.613 local terms energy: -132.679289 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -30.231 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: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -378.196441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.196441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.478713 (E_RNA) where: Base-Base interactions energy: -255.951 where: short stacking energy: -109.914 Base-Backbone interact. energy: -0.449 local terms energy: -122.078653 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -30.023 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: 477 Temperature: 1.200000 Total energy: -360.408042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.408042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.623040 (E_RNA) where: Base-Base interactions energy: -243.303 where: short stacking energy: -110.147 Base-Backbone interact. energy: 1.106 local terms energy: -118.425515 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -341.954265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.954265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.673962 (E_RNA) where: Base-Base interactions energy: -231.541 where: short stacking energy: -97.125 Base-Backbone interact. energy: 0.087 local terms energy: -111.219368 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -355.748899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.748899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.139303 (E_RNA) where: Base-Base interactions energy: -242.381 where: short stacking energy: -105.624 Base-Backbone interact. energy: -0.049 local terms energy: -114.708925 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -335.032379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.032379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.330931 (E_RNA) where: Base-Base interactions energy: -222.772 where: short stacking energy: -86.321 Base-Backbone interact. energy: -0.417 local terms energy: -112.142518 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -28.373 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: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -458.344483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.344483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.395727 (E_RNA) where: Base-Base interactions energy: -307.144 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.509 local terms energy: -150.743382 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -42.902 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: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -445.165959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.165959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.547617 (E_RNA) where: Base-Base interactions energy: -296.906 where: short stacking energy: -137.400 Base-Backbone interact. energy: -0.074 local terms energy: -148.567627 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -42.795 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: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -447.091978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.091978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.157791 (E_RNA) where: Base-Base interactions energy: -315.140 where: short stacking energy: -139.035 Base-Backbone interact. energy: -0.246 local terms energy: -131.772293 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -41.826 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: 478 Temperature: 1.050000 Total energy: -402.889014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.889014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.140986 (E_RNA) where: Base-Base interactions energy: -271.450 where: short stacking energy: -120.425 Base-Backbone interact. energy: -1.046 local terms energy: -130.645423 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -31.351 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: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -387.038470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.038470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.381943 (E_RNA) where: Base-Base interactions energy: -263.995 where: short stacking energy: -113.421 Base-Backbone interact. energy: 0.842 local terms energy: -124.228540 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -383.574283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.574283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.779089 (E_RNA) where: Base-Base interactions energy: -255.437 where: short stacking energy: -114.570 Base-Backbone interact. energy: -0.265 local terms energy: -128.076872 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -37.670 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: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -372.379095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.379095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.476917 (E_RNA) where: Base-Base interactions energy: -231.337 where: short stacking energy: -104.123 Base-Backbone interact. energy: -1.347 local terms energy: -139.793090 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -34.321 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: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -347.680359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.680359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.045965 (E_RNA) where: Base-Base interactions energy: -238.418 where: short stacking energy: -95.482 Base-Backbone interact. energy: -0.773 local terms energy: -108.854810 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -336.249668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.249668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.504855 (E_RNA) where: Base-Base interactions energy: -230.695 where: short stacking energy: -100.487 Base-Backbone interact. energy: 1.083 local terms energy: -106.892759 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -348.415744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.415744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.843755 (E_RNA) where: Base-Base interactions energy: -230.476 where: short stacking energy: -109.627 Base-Backbone interact. energy: -1.023 local terms energy: -117.344994 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -27.796 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -454.799673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.799673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.878302 (E_RNA) where: Base-Base interactions energy: -301.356 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.218 local terms energy: -153.304422 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -44.401 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: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -439.441392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.441392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.824272 (E_RNA) where: Base-Base interactions energy: -292.317 where: short stacking energy: -126.931 Base-Backbone interact. energy: 1.805 local terms energy: -149.311701 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -439.915545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.915545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.991061 (E_RNA) where: Base-Base interactions energy: -296.399 where: short stacking energy: -121.533 Base-Backbone interact. energy: -0.746 local terms energy: -142.845405 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -33.330 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: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -411.992245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.992245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.203633 (E_RNA) where: Base-Base interactions energy: -275.198 where: short stacking energy: -120.784 Base-Backbone interact. energy: -0.191 local terms energy: -136.813998 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -37.709 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: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -376.343335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.343335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.590067 (E_RNA) where: Base-Base interactions energy: -254.529 where: short stacking energy: -115.182 Base-Backbone interact. energy: -0.506 local terms energy: -121.554735 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -26.221 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: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -393.243320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.243320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.540159 (E_RNA) where: Base-Base interactions energy: -275.146 where: short stacking energy: -123.182 Base-Backbone interact. energy: -0.209 local terms energy: -118.185345 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -358.498859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.498859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.781494 (E_RNA) where: Base-Base interactions energy: -241.850 where: short stacking energy: -108.654 Base-Backbone interact. energy: -0.099 local terms energy: -116.832355 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -25.038 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: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -365.301760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.301760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.349293 (E_RNA) where: Base-Base interactions energy: -253.504 where: short stacking energy: -107.604 Base-Backbone interact. energy: 3.496 local terms energy: -115.341663 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -21.844 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: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -328.634237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.634237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.784132 (E_RNA) where: Base-Base interactions energy: -221.733 where: short stacking energy: -82.447 Base-Backbone interact. energy: -0.666 local terms energy: -106.384818 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -18.091 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: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -335.527528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.527528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.919107 (E_RNA) where: Base-Base interactions energy: -228.239 where: short stacking energy: -99.048 Base-Backbone interact. energy: 0.421 local terms energy: -108.100545 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -21.356 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: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -456.011274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.011274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.122018 (E_RNA) where: Base-Base interactions energy: -305.258 where: short stacking energy: -140.078 Base-Backbone interact. energy: -0.316 local terms energy: -150.547303 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -435.306306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.306306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.382766 (E_RNA) where: Base-Base interactions energy: -287.438 where: short stacking energy: -130.481 Base-Backbone interact. energy: 0.160 local terms energy: -148.104945 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -39.505 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: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -439.636279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.636279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.755304 (E_RNA) where: Base-Base interactions energy: -309.760 where: short stacking energy: -123.470 Base-Backbone interact. energy: -0.245 local terms energy: -129.749992 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -34.327 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: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -395.385319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.385319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.687149 (E_RNA) where: Base-Base interactions energy: -276.531 where: short stacking energy: -116.400 Base-Backbone interact. energy: -0.381 local terms energy: -118.775087 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -380.411669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.411669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.745291 (E_RNA) where: Base-Base interactions energy: -245.435 where: short stacking energy: -119.138 Base-Backbone interact. energy: -1.556 local terms energy: -133.753780 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -30.759 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: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -386.590102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.590102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.777560 (E_RNA) where: Base-Base interactions energy: -259.780 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.083 local terms energy: -126.914452 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -380.736888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.736888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.752765 (E_RNA) where: Base-Base interactions energy: -253.607 where: short stacking energy: -117.218 Base-Backbone interact. energy: 0.633 local terms energy: -127.778978 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -354.133018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.133018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.191324 (E_RNA) where: Base-Base interactions energy: -234.911 where: short stacking energy: -99.675 Base-Backbone interact. energy: -0.514 local terms energy: -118.766242 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -22.010 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: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -329.549695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.549695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.097582 (E_RNA) where: Base-Base interactions energy: -220.327 where: short stacking energy: -90.323 Base-Backbone interact. energy: -0.410 local terms energy: -109.360770 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -19.019 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: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -343.422582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.422582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.669344 (E_RNA) where: Base-Base interactions energy: -241.123 where: short stacking energy: -94.845 Base-Backbone interact. energy: 1.001 local terms energy: -103.547219 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -23.535 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: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -471.912380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.912380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.021055 (E_RNA) where: Base-Base interactions energy: -319.897 where: short stacking energy: -152.206 Base-Backbone interact. energy: -0.069 local terms energy: -152.055084 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -43.958 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: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -439.616306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.616306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.754430 (E_RNA) where: Base-Base interactions energy: -295.494 where: short stacking energy: -127.750 Base-Backbone interact. energy: -0.355 local terms energy: -143.905796 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -40.790 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: 481 Temperature: 1.000000 Total energy: -451.538095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.538095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.844128 (E_RNA) where: Base-Base interactions energy: -310.988 where: short stacking energy: -125.714 Base-Backbone interact. energy: 0.819 local terms energy: -141.674480 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -391.175289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.175289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.217126 (E_RNA) where: Base-Base interactions energy: -263.600 where: short stacking energy: -116.994 Base-Backbone interact. energy: -0.509 local terms energy: -127.108185 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -34.257 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: 481 Temperature: 1.100000 Total energy: -377.245796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.245796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.266429 (E_RNA) where: Base-Base interactions energy: -261.580 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.865 local terms energy: -114.821013 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -25.036 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: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -369.874286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.874286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.945895 (E_RNA) where: Base-Base interactions energy: -246.315 where: short stacking energy: -106.262 Base-Backbone interact. energy: -1.388 local terms energy: -122.242475 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -29.167 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: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -374.160682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.160682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.589347 (E_RNA) where: Base-Base interactions energy: -265.285 where: short stacking energy: -108.337 Base-Backbone interact. energy: 0.342 local terms energy: -109.645987 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -29.336 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: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -356.638528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.638528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.999508 (E_RNA) where: Base-Base interactions energy: -240.855 where: short stacking energy: -106.573 Base-Backbone interact. energy: -0.672 local terms energy: -115.472542 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -32.645 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: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -349.544769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.544769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.854626 (E_RNA) where: Base-Base interactions energy: -235.628 where: short stacking energy: -100.527 Base-Backbone interact. energy: -0.220 local terms energy: -114.006632 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -20.358 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: 481 Temperature: 1.350000 Total energy: -330.904914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.904914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.765961 (E_RNA) where: Base-Base interactions energy: -226.640 where: short stacking energy: -87.259 Base-Backbone interact. energy: -0.498 local terms energy: -104.628136 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -461.302286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.302286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.567567 (E_RNA) where: Base-Base interactions energy: -304.288 where: short stacking energy: -127.039 Base-Backbone interact. energy: 0.499 local terms energy: -157.779363 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -43.251 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: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -442.446677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.446677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.606266 (E_RNA) where: Base-Base interactions energy: -301.754 where: short stacking energy: -134.305 Base-Backbone interact. energy: -0.295 local terms energy: -140.557183 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -36.207 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: 482 Temperature: 1.000000 Total energy: -448.900362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.900362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.007484 (E_RNA) where: Base-Base interactions energy: -308.430 where: short stacking energy: -128.936 Base-Backbone interact. energy: -1.693 local terms energy: -138.884922 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -37.167 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: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -396.523438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.523438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.532382 (E_RNA) where: Base-Base interactions energy: -268.254 where: short stacking energy: -112.342 Base-Backbone interact. energy: -0.216 local terms energy: -128.061997 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -374.830074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.830074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.024552 (E_RNA) where: Base-Base interactions energy: -250.734 where: short stacking energy: -112.268 Base-Backbone interact. energy: -0.222 local terms energy: -124.068396 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -28.780 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: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -398.216662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.216662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.585910 (E_RNA) where: Base-Base interactions energy: -275.599 where: short stacking energy: -120.067 Base-Backbone interact. energy: -0.601 local terms energy: -122.386443 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -28.857 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: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -358.353191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.353191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.836923 (E_RNA) where: Base-Base interactions energy: -244.905 where: short stacking energy: -107.878 Base-Backbone interact. energy: -0.335 local terms energy: -113.596189 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -31.697 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: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -366.602848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.602848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.918304 (E_RNA) where: Base-Base interactions energy: -242.891 where: short stacking energy: -109.701 Base-Backbone interact. energy: -0.204 local terms energy: -123.823382 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -32.603 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: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -336.952289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.952289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.132206 (E_RNA) where: Base-Base interactions energy: -237.271 where: short stacking energy: -94.499 Base-Backbone interact. energy: -0.027 local terms energy: -99.834338 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -17.454 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: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -331.399674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.399674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.739976 (E_RNA) where: Base-Base interactions energy: -218.644 where: short stacking energy: -91.812 Base-Backbone interact. energy: 1.246 local terms energy: -114.341925 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -22.354 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: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -448.176634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.176634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.348325 (E_RNA) where: Base-Base interactions energy: -301.868 where: short stacking energy: -129.298 Base-Backbone interact. energy: 1.040 local terms energy: -147.520689 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -452.815592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.815592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.934861 (E_RNA) where: Base-Base interactions energy: -314.396 where: short stacking energy: -129.523 Base-Backbone interact. energy: -0.629 local terms energy: -137.909559 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -36.240 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: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -433.130979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.130979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.237638 (E_RNA) where: Base-Base interactions energy: -294.670 where: short stacking energy: -135.385 Base-Backbone interact. energy: -0.678 local terms energy: -137.889865 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -41.329 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: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -391.046706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.046706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.196703 (E_RNA) where: Base-Base interactions energy: -253.328 where: short stacking energy: -113.475 Base-Backbone interact. energy: -0.013 local terms energy: -137.855941 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -33.469 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: 483 Temperature: 1.100000 Total energy: -421.405847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.405847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.630168 (E_RNA) where: Base-Base interactions energy: -274.301 where: short stacking energy: -129.040 Base-Backbone interact. energy: -0.530 local terms energy: -146.799406 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -395.705573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.705573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.772633 (E_RNA) where: Base-Base interactions energy: -262.347 where: short stacking energy: -115.252 Base-Backbone interact. energy: -0.202 local terms energy: -133.223280 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -28.901 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: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -374.396238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.396238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.985123 (E_RNA) where: Base-Base interactions energy: -255.291 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.285 local terms energy: -119.409648 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -29.535 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: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -352.872230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.872230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.115849 (E_RNA) where: Base-Base interactions energy: -241.151 where: short stacking energy: -106.844 Base-Backbone interact. energy: 1.120 local terms energy: -113.084924 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -346.628876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.628876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.351333 (E_RNA) where: Base-Base interactions energy: -236.445 where: short stacking energy: -97.459 Base-Backbone interact. energy: 0.831 local terms energy: -111.736967 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -28.709 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: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -345.280337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.280337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.690753 (E_RNA) where: Base-Base interactions energy: -229.108 where: short stacking energy: -100.636 Base-Backbone interact. energy: -0.946 local terms energy: -115.636136 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -463.945934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.945934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.137536 (E_RNA) where: Base-Base interactions energy: -318.785 where: short stacking energy: -127.620 Base-Backbone interact. energy: -0.761 local terms energy: -144.592357 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -32.990 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: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -454.050947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.050947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.124817 (E_RNA) where: Base-Base interactions energy: -304.928 where: short stacking energy: -141.655 Base-Backbone interact. energy: -0.050 local terms energy: -149.146522 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -417.436844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.436844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.764039 (E_RNA) where: Base-Base interactions energy: -272.422 where: short stacking energy: -121.714 Base-Backbone interact. energy: -0.054 local terms energy: -145.288591 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -34.951 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: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -388.753468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.753468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.256582 (E_RNA) where: Base-Base interactions energy: -261.060 where: short stacking energy: -111.171 Base-Backbone interact. energy: -0.204 local terms energy: -127.992859 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -412.970928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.970928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.205436 (E_RNA) where: Base-Base interactions energy: -288.091 where: short stacking energy: -130.296 Base-Backbone interact. energy: 0.021 local terms energy: -125.135738 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -38.827 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: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -388.420338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.420338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.012838 (E_RNA) where: Base-Base interactions energy: -257.454 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.150 local terms energy: -131.409215 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -382.976545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.976545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.765961 (E_RNA) where: Base-Base interactions energy: -252.974 where: short stacking energy: -122.430 Base-Backbone interact. energy: 0.393 local terms energy: -131.184569 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -31.635 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: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -361.824932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.824932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.408737 (E_RNA) where: Base-Base interactions energy: -255.596 where: short stacking energy: -109.866 Base-Backbone interact. energy: -0.267 local terms energy: -106.545753 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -31.932 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: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -329.540091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.540091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.859208 (E_RNA) where: Base-Base interactions energy: -231.738 where: short stacking energy: -89.147 Base-Backbone interact. energy: -0.282 local terms energy: -97.838992 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -3.759 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -332.668872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.668872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.807986 (E_RNA) where: Base-Base interactions energy: -221.903 where: short stacking energy: -92.343 Base-Backbone interact. energy: -0.841 local terms energy: -110.064373 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -20.765 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: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -458.774453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.774453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.860597 (E_RNA) where: Base-Base interactions energy: -318.832 where: short stacking energy: -129.429 Base-Backbone interact. energy: 0.470 local terms energy: -140.498527 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -37.258 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: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -462.443899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.443899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.567895 (E_RNA) where: Base-Base interactions energy: -309.341 where: short stacking energy: -144.860 Base-Backbone interact. energy: -0.312 local terms energy: -152.914104 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -44.938 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: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -423.703015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.703015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.774777 (E_RNA) where: Base-Base interactions energy: -284.456 where: short stacking energy: -121.704 Base-Backbone interact. energy: -0.160 local terms energy: -139.158298 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -35.094 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: 485 Temperature: 1.050000 Total energy: -407.027936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.027936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.300916 (E_RNA) where: Base-Base interactions energy: -267.566 where: short stacking energy: -120.550 Base-Backbone interact. energy: -0.000 local terms energy: -139.734597 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -385.528903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.528903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.562069 (E_RNA) where: Base-Base interactions energy: -266.637 where: short stacking energy: -115.864 Base-Backbone interact. energy: -0.219 local terms energy: -118.705827 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -28.746 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: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -397.328447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.328447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.401164 (E_RNA) where: Base-Base interactions energy: -280.337 where: short stacking energy: -134.661 Base-Backbone interact. energy: -0.171 local terms energy: -116.893295 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -38.075 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: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -366.271253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.271253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.391720 (E_RNA) where: Base-Base interactions energy: -253.145 where: short stacking energy: -107.380 Base-Backbone interact. energy: -0.353 local terms energy: -112.893728 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -23.602 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: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -352.434073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.434073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.583889 (E_RNA) where: Base-Base interactions energy: -237.949 where: short stacking energy: -102.806 Base-Backbone interact. energy: -0.798 local terms energy: -113.837059 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -26.341 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: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -326.929279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.929279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.111158 (E_RNA) where: Base-Base interactions energy: -219.143 where: short stacking energy: -85.026 Base-Backbone interact. energy: -0.129 local terms energy: -107.839155 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -351.499407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.499407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.876031 (E_RNA) where: Base-Base interactions energy: -247.279 where: short stacking energy: -108.404 Base-Backbone interact. energy: -0.424 local terms energy: -104.172744 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -29.344 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: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -459.278003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.278003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.358362 (E_RNA) where: Base-Base interactions energy: -305.754 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.928 local terms energy: -152.676361 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -441.105743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.105743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.486071 (E_RNA) where: Base-Base interactions energy: -301.201 where: short stacking energy: -121.413 Base-Backbone interact. energy: -1.317 local terms energy: -138.967894 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -425.193465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.193465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.403962 (E_RNA) where: Base-Base interactions energy: -286.477 where: short stacking energy: -121.610 Base-Backbone interact. energy: -0.396 local terms energy: -138.531493 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -388.605881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.605881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.350587 (E_RNA) where: Base-Base interactions energy: -255.371 where: short stacking energy: -119.394 Base-Backbone interact. energy: -0.330 local terms energy: -133.650146 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -32.667 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: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -379.472627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.472627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.690446 (E_RNA) where: Base-Base interactions energy: -255.354 where: short stacking energy: -106.649 Base-Backbone interact. energy: -0.548 local terms energy: -123.788602 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -398.451064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.451064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.809607 (E_RNA) where: Base-Base interactions energy: -270.374 where: short stacking energy: -122.009 Base-Backbone interact. energy: -0.900 local terms energy: -127.535835 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -361.345104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.345104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.685417 (E_RNA) where: Base-Base interactions energy: -236.308 where: short stacking energy: -100.653 Base-Backbone interact. energy: -1.583 local terms energy: -123.793991 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -26.462 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: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -361.833527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.833527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.985036 (E_RNA) where: Base-Base interactions energy: -250.733 where: short stacking energy: -103.840 Base-Backbone interact. energy: 1.074 local terms energy: -112.326000 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -26.804 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: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -339.240273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.240273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.618757 (E_RNA) where: Base-Base interactions energy: -225.186 where: short stacking energy: -104.244 Base-Backbone interact. energy: -1.200 local terms energy: -113.233210 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -314.702817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.702817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.989913 (E_RNA) where: Base-Base interactions energy: -204.965 where: short stacking energy: -84.461 Base-Backbone interact. energy: -0.500 local terms energy: -109.525170 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -17.097 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: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -467.910087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.910087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.122031 (E_RNA) where: Base-Base interactions energy: -310.271 where: short stacking energy: -135.793 Base-Backbone interact. energy: -0.071 local terms energy: -157.780083 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -433.352365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.352365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.408049 (E_RNA) where: Base-Base interactions energy: -294.239 where: short stacking energy: -138.605 Base-Backbone interact. energy: -0.178 local terms energy: -138.990121 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -417.256422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.256422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.293604 (E_RNA) where: Base-Base interactions energy: -283.598 where: short stacking energy: -127.995 Base-Backbone interact. energy: -1.230 local terms energy: -132.465463 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -418.567563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.567563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.700513 (E_RNA) where: Base-Base interactions energy: -290.086 where: short stacking energy: -125.286 Base-Backbone interact. energy: -1.117 local terms energy: -127.497782 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -378.298420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.298420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.335954 (E_RNA) where: Base-Base interactions energy: -244.893 where: short stacking energy: -103.646 Base-Backbone interact. energy: -0.048 local terms energy: -133.395078 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -406.790999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.790999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.933210 (E_RNA) where: Base-Base interactions energy: -266.181 where: short stacking energy: -119.787 Base-Backbone interact. energy: -0.066 local terms energy: -140.685966 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -39.274 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: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -368.394414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.394414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.867724 (E_RNA) where: Base-Base interactions energy: -249.612 where: short stacking energy: -121.795 Base-Backbone interact. energy: -0.145 local terms energy: -119.110058 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -352.028843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.028843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.423367 (E_RNA) where: Base-Base interactions energy: -238.198 where: short stacking energy: -115.901 Base-Backbone interact. energy: -0.468 local terms energy: -113.757690 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -25.100 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: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -330.262489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.262489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.735529 (E_RNA) where: Base-Base interactions energy: -230.887 where: short stacking energy: -94.432 Base-Backbone interact. energy: 0.021 local terms energy: -99.869329 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -17.637 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: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -329.654324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.654324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.926537 (E_RNA) where: Base-Base interactions energy: -223.931 where: short stacking energy: -97.757 Base-Backbone interact. energy: -0.691 local terms energy: -105.303980 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -462.753013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.753013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.910918 (E_RNA) where: Base-Base interactions energy: -313.378 where: short stacking energy: -134.902 Base-Backbone interact. energy: -0.351 local terms energy: -149.181113 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -434.090864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.090864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.331916 (E_RNA) where: Base-Base interactions energy: -294.270 where: short stacking energy: -137.111 Base-Backbone interact. energy: -0.262 local terms energy: -139.799963 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -35.866 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: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -411.246401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.246401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.246401 (E_RNA) where: Base-Base interactions energy: -280.208 where: short stacking energy: -123.036 Base-Backbone interact. energy: -1.235 local terms energy: -129.803646 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -414.688909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.688909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.034167 (E_RNA) where: Base-Base interactions energy: -278.895 where: short stacking energy: -131.872 Base-Backbone interact. energy: -0.439 local terms energy: -135.700660 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -37.198 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: 488 Temperature: 1.100000 Total energy: -385.935951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.935951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.174821 (E_RNA) where: Base-Base interactions energy: -256.452 where: short stacking energy: -112.439 Base-Backbone interact. energy: -0.637 local terms energy: -129.085462 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -381.421720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.421720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.754570 (E_RNA) where: Base-Base interactions energy: -249.558 where: short stacking energy: -110.636 Base-Backbone interact. energy: -0.592 local terms energy: -131.604726 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -36.186 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: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -363.849356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.849356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.194888 (E_RNA) where: Base-Base interactions energy: -257.565 where: short stacking energy: -118.132 Base-Backbone interact. energy: -0.535 local terms energy: -106.095121 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -25.287 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: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -348.494260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.494260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.757208 (E_RNA) where: Base-Base interactions energy: -239.802 where: short stacking energy: -106.439 Base-Backbone interact. energy: -0.466 local terms energy: -108.489321 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -344.124073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.124073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.311506 (E_RNA) where: Base-Base interactions energy: -238.228 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.177 local terms energy: -105.906074 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -321.694847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.694847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.128015 (E_RNA) where: Base-Base interactions energy: -227.129 where: short stacking energy: -95.099 Base-Backbone interact. energy: -0.378 local terms energy: -94.621377 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -25.246 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: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -461.039333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.039333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.082393 (E_RNA) where: Base-Base interactions energy: -311.593 where: short stacking energy: -142.692 Base-Backbone interact. energy: -0.436 local terms energy: -149.052786 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -430.919389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.919389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.047677 (E_RNA) where: Base-Base interactions energy: -288.121 where: short stacking energy: -127.023 Base-Backbone interact. energy: -0.506 local terms energy: -142.420988 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -36.125 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: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -423.234242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.234242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.376227 (E_RNA) where: Base-Base interactions energy: -281.337 where: short stacking energy: -130.309 Base-Backbone interact. energy: -0.018 local terms energy: -142.021417 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -401.264250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.264250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.818322 (E_RNA) where: Base-Base interactions energy: -268.127 where: short stacking energy: -123.168 Base-Backbone interact. energy: -0.938 local terms energy: -132.753525 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -403.954882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.954882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.582636 (E_RNA) where: Base-Base interactions energy: -270.550 where: short stacking energy: -122.890 Base-Backbone interact. energy: -0.923 local terms energy: -133.108980 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -393.767832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.767832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.832004 (E_RNA) where: Base-Base interactions energy: -276.800 where: short stacking energy: -115.120 Base-Backbone interact. energy: -0.269 local terms energy: -116.762423 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -28.521 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -354.975798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.975798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.088551 (E_RNA) where: Base-Base interactions energy: -244.113 where: short stacking energy: -118.125 Base-Backbone interact. energy: -0.261 local terms energy: -110.714422 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -367.584097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.584097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.787131 (E_RNA) where: Base-Base interactions energy: -254.258 where: short stacking energy: -101.898 Base-Backbone interact. energy: 0.181 local terms energy: -113.710251 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -27.687 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: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -341.304807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.304807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.799569 (E_RNA) where: Base-Base interactions energy: -235.077 where: short stacking energy: -88.017 Base-Backbone interact. energy: -0.618 local terms energy: -106.104312 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -27.871 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: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -331.083128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.083128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.772065 (E_RNA) where: Base-Base interactions energy: -230.893 where: short stacking energy: -92.252 Base-Backbone interact. energy: 0.415 local terms energy: -101.293956 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -459.262052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.262052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.387613 (E_RNA) where: Base-Base interactions energy: -304.865 where: short stacking energy: -134.156 Base-Backbone interact. energy: -0.472 local terms energy: -154.050327 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -45.240 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: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -429.586858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.586858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.887116 (E_RNA) where: Base-Base interactions energy: -281.322 where: short stacking energy: -124.773 Base-Backbone interact. energy: -0.357 local terms energy: -148.208085 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -413.383062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.383062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.398634 (E_RNA) where: Base-Base interactions energy: -286.336 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.114 local terms energy: -126.949023 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -422.470784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.470784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.609544 (E_RNA) where: Base-Base interactions energy: -275.764 where: short stacking energy: -123.713 Base-Backbone interact. energy: -1.466 local terms energy: -145.379488 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -412.038130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.038130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.581388 (E_RNA) where: Base-Base interactions energy: -282.047 where: short stacking energy: -124.573 Base-Backbone interact. energy: -0.155 local terms energy: -130.379292 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -378.988904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.988904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.187692 (E_RNA) where: Base-Base interactions energy: -246.140 where: short stacking energy: -114.630 Base-Backbone interact. energy: -0.908 local terms energy: -132.139646 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -32.488 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: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -374.950497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.950497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.051611 (E_RNA) where: Base-Base interactions energy: -247.590 where: short stacking energy: -106.664 Base-Backbone interact. energy: -0.156 local terms energy: -127.304800 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -351.703766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.703766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.983445 (E_RNA) where: Base-Base interactions energy: -243.027 where: short stacking energy: -99.374 Base-Backbone interact. energy: -0.233 local terms energy: -108.723085 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -26.680 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: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -330.677106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.677106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.023042 (E_RNA) where: Base-Base interactions energy: -227.290 where: short stacking energy: -99.016 Base-Backbone interact. energy: -0.735 local terms energy: -102.998830 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -331.069377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.069377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.407371 (E_RNA) where: Base-Base interactions energy: -223.068 where: short stacking energy: -92.381 Base-Backbone interact. energy: -1.228 local terms energy: -107.110961 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -30.363 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: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -454.853067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.853067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.063344 (E_RNA) where: Base-Base interactions energy: -301.781 where: short stacking energy: -139.685 Base-Backbone interact. energy: -0.096 local terms energy: -153.186463 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -433.866806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.866806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.912697 (E_RNA) where: Base-Base interactions energy: -298.533 where: short stacking energy: -133.019 Base-Backbone interact. energy: -0.329 local terms energy: -135.050229 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -40.504 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: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -404.052044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.052044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.360672 (E_RNA) where: Base-Base interactions energy: -269.388 where: short stacking energy: -117.229 Base-Backbone interact. energy: -1.168 local terms energy: -133.805299 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -36.912 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: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -420.671378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.671378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.942645 (E_RNA) where: Base-Base interactions energy: -279.826 where: short stacking energy: -124.896 Base-Backbone interact. energy: -0.117 local terms energy: -140.999610 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -35.567 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: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -397.450694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.450694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.574084 (E_RNA) where: Base-Base interactions energy: -272.642 where: short stacking energy: -123.154 Base-Backbone interact. energy: 0.048 local terms energy: -124.980020 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -31.181 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: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -381.128732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.128732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.263271 (E_RNA) where: Base-Base interactions energy: -257.932 where: short stacking energy: -116.279 Base-Backbone interact. energy: -0.644 local terms energy: -122.686881 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -31.920 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: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -369.405288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.405288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.492540 (E_RNA) where: Base-Base interactions energy: -244.695 where: short stacking energy: -101.677 Base-Backbone interact. energy: -1.580 local terms energy: -123.217520 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -28.744 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: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -349.156189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.156189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.023187 (E_RNA) where: Base-Base interactions energy: -234.525 where: short stacking energy: -95.807 Base-Backbone interact. energy: -0.442 local terms energy: -115.055920 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -352.378640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.378640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.850493 (E_RNA) where: Base-Base interactions energy: -237.995 where: short stacking energy: -104.532 Base-Backbone interact. energy: 0.003 local terms energy: -114.858484 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -327.755725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.755725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.780511 (E_RNA) where: Base-Base interactions energy: -220.673 where: short stacking energy: -92.283 Base-Backbone interact. energy: -0.933 local terms energy: -106.174721 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -16.419 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: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -451.645371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.645371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.761875 (E_RNA) where: Base-Base interactions energy: -303.918 where: short stacking energy: -144.985 Base-Backbone interact. energy: -0.633 local terms energy: -147.211170 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -427.830845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.830845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.918089 (E_RNA) where: Base-Base interactions energy: -284.461 where: short stacking energy: -129.959 Base-Backbone interact. energy: -0.047 local terms energy: -143.409415 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -417.533674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.533674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.061764 (E_RNA) where: Base-Base interactions energy: -282.000 where: short stacking energy: -128.321 Base-Backbone interact. energy: -0.073 local terms energy: -135.988101 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -36.442 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: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -407.869617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.869617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.096094 (E_RNA) where: Base-Base interactions energy: -274.075 where: short stacking energy: -118.054 Base-Backbone interact. energy: -0.252 local terms energy: -133.768662 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -411.355081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.355081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.663327 (E_RNA) where: Base-Base interactions energy: -272.780 where: short stacking energy: -124.537 Base-Backbone interact. energy: -0.717 local terms energy: -138.166759 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -38.874 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: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -389.579405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.579405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.650577 (E_RNA) where: Base-Base interactions energy: -267.533 where: short stacking energy: -120.279 Base-Backbone interact. energy: -0.139 local terms energy: -121.978566 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -363.481225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.481225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.978740 (E_RNA) where: Base-Base interactions energy: -241.660 where: short stacking energy: -110.476 Base-Backbone interact. energy: 1.136 local terms energy: -123.454266 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -370.521909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.521909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.663721 (E_RNA) where: Base-Base interactions energy: -238.965 where: short stacking energy: -98.057 Base-Backbone interact. energy: -1.212 local terms energy: -130.487225 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -29.456 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: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -346.527415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.527415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.873025 (E_RNA) where: Base-Base interactions energy: -239.866 where: short stacking energy: -99.663 Base-Backbone interact. energy: -0.232 local terms energy: -106.774603 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -324.527306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.527306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.918061 (E_RNA) where: Base-Base interactions energy: -216.493 where: short stacking energy: -90.063 Base-Backbone interact. energy: -0.221 local terms energy: -108.204573 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -17.453 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: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -458.083278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.083278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.345404 (E_RNA) where: Base-Base interactions energy: -306.662 where: short stacking energy: -141.926 Base-Backbone interact. energy: -0.282 local terms energy: -151.401460 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -427.575927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.575927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.243668 (E_RNA) where: Base-Base interactions energy: -281.091 where: short stacking energy: -124.896 Base-Backbone interact. energy: -0.380 local terms energy: -146.772033 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -35.411 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: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -409.470093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.470093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.537924 (E_RNA) where: Base-Base interactions energy: -275.567 where: short stacking energy: -116.097 Base-Backbone interact. energy: -1.271 local terms energy: -132.700338 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -31.383 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: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -422.220597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.220597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.268318 (E_RNA) where: Base-Base interactions energy: -282.670 where: short stacking energy: -132.367 Base-Backbone interact. energy: -0.197 local terms energy: -139.400671 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -38.369 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: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -384.758441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.758441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.826411 (E_RNA) where: Base-Base interactions energy: -251.503 where: short stacking energy: -112.063 Base-Backbone interact. energy: -0.406 local terms energy: -132.918011 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -30.516 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: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -354.635996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.635996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.750303 (E_RNA) where: Base-Base interactions energy: -236.465 where: short stacking energy: -97.667 Base-Backbone interact. energy: -0.977 local terms energy: -117.308155 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -371.796261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.796261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.081321 (E_RNA) where: Base-Base interactions energy: -256.550 where: short stacking energy: -112.439 Base-Backbone interact. energy: -0.667 local terms energy: -114.863775 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -368.747119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.747119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.884353 (E_RNA) where: Base-Base interactions energy: -242.036 where: short stacking energy: -98.519 Base-Backbone interact. energy: -0.506 local terms energy: -126.342492 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -28.654 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: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -355.967449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.967449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.742131 (E_RNA) where: Base-Base interactions energy: -244.808 where: short stacking energy: -113.212 Base-Backbone interact. energy: -0.313 local terms energy: -111.621329 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -328.401441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.401441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.759288 (E_RNA) where: Base-Base interactions energy: -224.210 where: short stacking energy: -86.803 Base-Backbone interact. energy: -1.030 local terms energy: -103.519312 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -15.011 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: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -457.378404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.378404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.462022 (E_RNA) where: Base-Base interactions energy: -299.533 where: short stacking energy: -139.507 Base-Backbone interact. energy: -0.103 local terms energy: -157.825775 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -39.964 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: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -415.831187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.831187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.339605 (E_RNA) where: Base-Base interactions energy: -279.599 where: short stacking energy: -136.274 Base-Backbone interact. energy: -0.231 local terms energy: -136.509309 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -35.482 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: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -413.201672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.201672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.329371 (E_RNA) where: Base-Base interactions energy: -271.232 where: short stacking energy: -128.397 Base-Backbone interact. energy: -0.112 local terms energy: -141.985004 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -32.848 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: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -419.069133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.069133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.362228 (E_RNA) where: Base-Base interactions energy: -280.603 where: short stacking energy: -134.143 Base-Backbone interact. energy: 0.408 local terms energy: -139.166836 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -386.535696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.535696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.753442 (E_RNA) where: Base-Base interactions energy: -255.461 where: short stacking energy: -121.605 Base-Backbone interact. energy: -0.067 local terms energy: -131.225853 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -372.793632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.793632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.885444 (E_RNA) where: Base-Base interactions energy: -260.057 where: short stacking energy: -107.298 Base-Backbone interact. energy: -0.774 local terms energy: -112.054270 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -363.522789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.522789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.756603 (E_RNA) where: Base-Base interactions energy: -240.565 where: short stacking energy: -107.951 Base-Backbone interact. energy: -0.028 local terms energy: -123.164102 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -362.759164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.759164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.477583 (E_RNA) where: Base-Base interactions energy: -238.061 where: short stacking energy: -96.100 Base-Backbone interact. energy: -0.953 local terms energy: -124.463851 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -31.490 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: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -337.116298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.116298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.564803 (E_RNA) where: Base-Base interactions energy: -226.215 where: short stacking energy: -92.705 Base-Backbone interact. energy: -0.410 local terms energy: -110.940181 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -335.244504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.244504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.483337 (E_RNA) where: Base-Base interactions energy: -225.557 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.174 local terms energy: -109.752530 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -445.134635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.134635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.295051 (E_RNA) where: Base-Base interactions energy: -298.691 where: short stacking energy: -140.247 Base-Backbone interact. energy: -0.054 local terms energy: -146.549820 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -412.711469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.711469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.780754 (E_RNA) where: Base-Base interactions energy: -279.199 where: short stacking energy: -114.288 Base-Backbone interact. energy: -0.352 local terms energy: -133.229423 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -420.061224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.061224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.315824 (E_RNA) where: Base-Base interactions energy: -278.376 where: short stacking energy: -126.635 Base-Backbone interact. energy: -0.490 local terms energy: -141.449841 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -402.090446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.090446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.348549 (E_RNA) where: Base-Base interactions energy: -266.159 where: short stacking energy: -116.126 Base-Backbone interact. energy: 1.036 local terms energy: -137.225732 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -413.493839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.493839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.835729 (E_RNA) where: Base-Base interactions energy: -280.649 where: short stacking energy: -133.409 Base-Backbone interact. energy: 0.531 local terms energy: -133.717927 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -38.640 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: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -408.749111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.749111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.763096 (E_RNA) where: Base-Base interactions energy: -275.705 where: short stacking energy: -121.188 Base-Backbone interact. energy: -0.211 local terms energy: -132.846579 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -36.105 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: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -359.613451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.613451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.725490 (E_RNA) where: Base-Base interactions energy: -244.609 where: short stacking energy: -104.749 Base-Backbone interact. energy: -0.415 local terms energy: -114.701480 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -27.600 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: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -371.357462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.357462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.565726 (E_RNA) where: Base-Base interactions energy: -251.729 where: short stacking energy: -105.494 Base-Backbone interact. energy: -0.127 local terms energy: -119.709950 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -357.086600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.086600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.143621 (E_RNA) where: Base-Base interactions energy: -242.655 where: short stacking energy: -104.358 Base-Backbone interact. energy: -0.781 local terms energy: -113.707246 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -31.762 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: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -333.813899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.813899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.258872 (E_RNA) where: Base-Base interactions energy: -225.868 where: short stacking energy: -94.857 Base-Backbone interact. energy: -0.389 local terms energy: -108.001872 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -20.661 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: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -439.811591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.811591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.013543 (E_RNA) where: Base-Base interactions energy: -299.923 where: short stacking energy: -138.405 Base-Backbone interact. energy: -0.554 local terms energy: -139.536942 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -35.819 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: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -419.032552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.032552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.232877 (E_RNA) where: Base-Base interactions energy: -287.511 where: short stacking energy: -137.425 Base-Backbone interact. energy: -0.141 local terms energy: -131.580710 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -33.914 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: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -417.571574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.571574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.935890 (E_RNA) where: Base-Base interactions energy: -290.957 where: short stacking energy: -131.146 Base-Backbone interact. energy: -0.504 local terms energy: -126.475469 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -402.826904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.826904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.002492 (E_RNA) where: Base-Base interactions energy: -278.910 where: short stacking energy: -132.650 Base-Backbone interact. energy: -0.990 local terms energy: -123.102727 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -35.152 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: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -414.466772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.466772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.700286 (E_RNA) where: Base-Base interactions energy: -276.229 where: short stacking energy: -116.474 Base-Backbone interact. energy: -0.271 local terms energy: -138.199660 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -33.480 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: 496 Temperature: 1.150000 Total energy: -400.301792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.301792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.357527 (E_RNA) where: Base-Base interactions energy: -272.739 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.878 local terms energy: -126.741029 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -33.813 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: 496 Temperature: 1.200000 Total energy: -362.637812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.637812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.156240 (E_RNA) where: Base-Base interactions energy: -233.466 where: short stacking energy: -100.681 Base-Backbone interact. energy: 1.581 local terms energy: -131.271162 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -29.438 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: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -358.513160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.513160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.596716 (E_RNA) where: Base-Base interactions energy: -236.521 where: short stacking energy: -102.377 Base-Backbone interact. energy: -1.348 local terms energy: -120.727104 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -25.221 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: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -342.807930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.807930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.460906 (E_RNA) where: Base-Base interactions energy: -221.217 where: short stacking energy: -103.359 Base-Backbone interact. energy: -0.602 local terms energy: -121.642373 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -335.280180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.280180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.614053 (E_RNA) where: Base-Base interactions energy: -224.718 where: short stacking energy: -101.753 Base-Backbone interact. energy: -0.143 local terms energy: -110.752950 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -27.103 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: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -424.810643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.810643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.846266 (E_RNA) where: Base-Base interactions energy: -279.219 where: short stacking energy: -129.452 Base-Backbone interact. energy: -0.051 local terms energy: -145.576517 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -37.615 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: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -423.019010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.019010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.155846 (E_RNA) where: Base-Base interactions energy: -278.148 where: short stacking energy: -130.310 Base-Backbone interact. energy: -1.583 local terms energy: -143.424578 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -39.869 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: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -429.521108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.521108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.640714 (E_RNA) where: Base-Base interactions energy: -285.719 where: short stacking energy: -122.024 Base-Backbone interact. energy: -1.099 local terms energy: -142.823218 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -31.317 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: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -404.398964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.398964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.620664 (E_RNA) where: Base-Base interactions energy: -270.977 where: short stacking energy: -115.704 Base-Backbone interact. energy: -0.436 local terms energy: -133.208538 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -30.847 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: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -388.128683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.128683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.400926 (E_RNA) where: Base-Base interactions energy: -256.312 where: short stacking energy: -112.979 Base-Backbone interact. energy: -0.935 local terms energy: -131.153481 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -399.880105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.880105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.289298 (E_RNA) where: Base-Base interactions energy: -278.786 where: short stacking energy: -123.407 Base-Backbone interact. energy: -0.227 local terms energy: -121.276493 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -30.012 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: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -368.764809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.764809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.180764 (E_RNA) where: Base-Base interactions energy: -255.810 where: short stacking energy: -112.177 Base-Backbone interact. energy: -0.466 local terms energy: -112.904119 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -364.364758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.364758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.851531 (E_RNA) where: Base-Base interactions energy: -231.767 where: short stacking energy: -98.389 Base-Backbone interact. energy: -0.198 local terms energy: -132.885755 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -352.201046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.201046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.481598 (E_RNA) where: Base-Base interactions energy: -243.471 where: short stacking energy: -111.835 Base-Backbone interact. energy: 3.183 local terms energy: -112.193424 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -315.677922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.677922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.100917 (E_RNA) where: Base-Base interactions energy: -209.762 where: short stacking energy: -95.447 Base-Backbone interact. energy: -0.600 local terms energy: -105.738642 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -430.739905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.739905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.165732 (E_RNA) where: Base-Base interactions energy: -283.632 where: short stacking energy: -123.756 Base-Backbone interact. energy: -2.229 local terms energy: -145.305073 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -415.022945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.022945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.164158 (E_RNA) where: Base-Base interactions energy: -284.006 where: short stacking energy: -124.211 Base-Backbone interact. energy: -0.617 local terms energy: -130.540303 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -402.917763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.917763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.484259 (E_RNA) where: Base-Base interactions energy: -273.804 where: short stacking energy: -126.327 Base-Backbone interact. energy: 0.802 local terms energy: -130.481978 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -31.298 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: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -411.657763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.657763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.830857 (E_RNA) where: Base-Base interactions energy: -287.662 where: short stacking energy: -128.506 Base-Backbone interact. energy: 0.239 local terms energy: -124.407559 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -409.391013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.391013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.788056 (E_RNA) where: Base-Base interactions energy: -276.588 where: short stacking energy: -127.555 Base-Backbone interact. energy: -0.180 local terms energy: -133.019493 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -382.587628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.587628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.060741 (E_RNA) where: Base-Base interactions energy: -260.175 where: short stacking energy: -119.298 Base-Backbone interact. energy: -0.524 local terms energy: -122.362328 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -362.891938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.891938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.732484 (E_RNA) where: Base-Base interactions energy: -235.411 where: short stacking energy: -95.817 Base-Backbone interact. energy: 0.093 local terms energy: -128.413918 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -365.481483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.481483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.547745 (E_RNA) where: Base-Base interactions energy: -245.748 where: short stacking energy: -99.886 Base-Backbone interact. energy: -0.934 local terms energy: -118.865438 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -27.025 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: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -331.174708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.174708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.316890 (E_RNA) where: Base-Base interactions energy: -230.157 where: short stacking energy: -96.305 Base-Backbone interact. energy: -0.118 local terms energy: -101.041336 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -345.752220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.752220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.825082 (E_RNA) where: Base-Base interactions energy: -240.697 where: short stacking energy: -98.385 Base-Backbone interact. energy: -0.124 local terms energy: -105.004642 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -22.328 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: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -422.620456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.620456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.827826 (E_RNA) where: Base-Base interactions energy: -284.831 where: short stacking energy: -123.295 Base-Backbone interact. energy: -0.473 local terms energy: -137.523930 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -423.910836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.910836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.137641 (E_RNA) where: Base-Base interactions energy: -293.581 where: short stacking energy: -130.369 Base-Backbone interact. energy: -0.942 local terms energy: -129.613981 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -35.449 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: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -414.806130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.806130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.831225 (E_RNA) where: Base-Base interactions energy: -282.433 where: short stacking energy: -123.063 Base-Backbone interact. energy: -0.627 local terms energy: -131.771269 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -431.006783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.006783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.276537 (E_RNA) where: Base-Base interactions energy: -283.380 where: short stacking energy: -136.440 Base-Backbone interact. energy: -0.351 local terms energy: -147.545550 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -405.423441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.423441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.697134 (E_RNA) where: Base-Base interactions energy: -268.805 where: short stacking energy: -118.104 Base-Backbone interact. energy: -0.137 local terms energy: -136.755277 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -364.555878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.555878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.745343 (E_RNA) where: Base-Base interactions energy: -247.353 where: short stacking energy: -106.662 Base-Backbone interact. energy: -0.610 local terms energy: -116.782576 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -372.943100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.943100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.579643 (E_RNA) where: Base-Base interactions energy: -250.870 where: short stacking energy: -99.442 Base-Backbone interact. energy: -0.642 local terms energy: -122.067558 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -30.215 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: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -356.816825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.816825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.917003 (E_RNA) where: Base-Base interactions energy: -239.026 where: short stacking energy: -103.476 Base-Backbone interact. energy: -0.244 local terms energy: -117.646366 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -347.839644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.839644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.069084 (E_RNA) where: Base-Base interactions energy: -233.235 where: short stacking energy: -97.645 Base-Backbone interact. energy: -0.146 local terms energy: -114.688633 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -28.186 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: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -331.780840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.780840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.720242 (E_RNA) where: Base-Base interactions energy: -225.506 where: short stacking energy: -94.697 Base-Backbone interact. energy: -1.125 local terms energy: -106.088713 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -445.436031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.436031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.476568 (E_RNA) where: Base-Base interactions energy: -305.648 where: short stacking energy: -131.580 Base-Backbone interact. energy: -0.878 local terms energy: -138.950260 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -418.636685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.636685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.952298 (E_RNA) where: Base-Base interactions energy: -283.618 where: short stacking energy: -135.280 Base-Backbone interact. energy: -0.116 local terms energy: -135.217920 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -405.686447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.686447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.869954 (E_RNA) where: Base-Base interactions energy: -257.044 where: short stacking energy: -121.106 Base-Backbone interact. energy: -0.132 local terms energy: -148.694130 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -34.437 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: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -403.970621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.970621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.123059 (E_RNA) where: Base-Base interactions energy: -278.875 where: short stacking energy: -122.272 Base-Backbone interact. energy: -0.138 local terms energy: -125.109773 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -31.261 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: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -391.444039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.444039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.942889 (E_RNA) where: Base-Base interactions energy: -272.396 where: short stacking energy: -110.160 Base-Backbone interact. energy: 2.202 local terms energy: -121.748638 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -368.311516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.311516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.383403 (E_RNA) where: Base-Base interactions energy: -250.400 where: short stacking energy: -98.727 Base-Backbone interact. energy: 0.268 local terms energy: -118.251186 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -23.293 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: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -386.126133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.126133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.776681 (E_RNA) where: Base-Base interactions energy: -251.314 where: short stacking energy: -114.774 Base-Backbone interact. energy: -0.469 local terms energy: -134.993880 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -342.210271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.210271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.386872 (E_RNA) where: Base-Base interactions energy: -221.058 where: short stacking energy: -86.624 Base-Backbone interact. energy: -1.297 local terms energy: -120.031725 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -355.293858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.293858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.440035 (E_RNA) where: Base-Base interactions energy: -245.915 where: short stacking energy: -109.483 Base-Backbone interact. energy: 1.105 local terms energy: -110.629986 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -28.643 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: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -332.344099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.344099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.427382 (E_RNA) where: Base-Base interactions energy: -209.041 where: short stacking energy: -91.928 Base-Backbone interact. energy: -0.573 local terms energy: -122.813230 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -27.251 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: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -458.136475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.136475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.459865 (E_RNA) where: Base-Base interactions energy: -304.119 where: short stacking energy: -143.526 Base-Backbone interact. energy: 0.519 local terms energy: -154.860420 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -433.532355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.532355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.704309 (E_RNA) where: Base-Base interactions energy: -284.952 where: short stacking energy: -136.243 Base-Backbone interact. energy: -0.997 local terms energy: -147.755459 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -39.324 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: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -422.071719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.071719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.437549 (E_RNA) where: Base-Base interactions energy: -282.188 where: short stacking energy: -125.118 Base-Backbone interact. energy: -0.005 local terms energy: -140.243933 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -420.472647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.472647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.687064 (E_RNA) where: Base-Base interactions energy: -280.732 where: short stacking energy: -122.530 Base-Backbone interact. energy: -0.293 local terms energy: -139.661986 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -385.857334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.857334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.006523 (E_RNA) where: Base-Base interactions energy: -243.619 where: short stacking energy: -100.949 Base-Backbone interact. energy: -1.273 local terms energy: -141.114174 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -33.034 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: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -370.367072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.367072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.815795 (E_RNA) where: Base-Base interactions energy: -248.995 where: short stacking energy: -110.204 Base-Backbone interact. energy: -1.091 local terms energy: -120.730259 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -363.964910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.964910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.441198 (E_RNA) where: Base-Base interactions energy: -252.064 where: short stacking energy: -109.811 Base-Backbone interact. energy: 1.081 local terms energy: -113.457390 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -363.027541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.027541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.212937 (E_RNA) where: Base-Base interactions energy: -242.153 where: short stacking energy: -107.786 Base-Backbone interact. energy: 0.680 local terms energy: -121.739919 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -29.610 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: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -348.941992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.941992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.657306 (E_RNA) where: Base-Base interactions energy: -235.256 where: short stacking energy: -95.371 Base-Backbone interact. energy: -1.068 local terms energy: -113.333164 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -24.432 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -335.364739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.364739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.545106 (E_RNA) where: Base-Base interactions energy: -228.475 where: short stacking energy: -97.071 Base-Backbone interact. energy: 1.367 local terms energy: -108.436752 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -24.213 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 25891325 moves confirmed later: 29851960 all moves confirmed: 55743285 percent of confirmed moves: 6.967911 current total energy: -408.488385 recalc. total energy: -408.488385 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 25514762 moves confirmed later: 29320670 all moves confirmed: 54835432 percent of confirmed moves: 6.854429 current total energy: -385.634842 recalc. total energy: -385.634842 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 26501483 moves confirmed later: 30734162 all moves confirmed: 57235645 percent of confirmed moves: 7.154456 current total energy: -376.252040 recalc. total energy: -376.252040 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 25153159 moves confirmed later: 28833311 all moves confirmed: 53986470 percent of confirmed moves: 6.748309 current total energy: -361.860099 recalc. total energy: -361.860099 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 24119328 moves confirmed later: 27433010 all moves confirmed: 51552338 percent of confirmed moves: 6.444042 current total energy: -342.680540 recalc. total energy: -342.680540 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 25688010 moves confirmed later: 29533088 all moves confirmed: 55221098 percent of confirmed moves: 6.902637 current total energy: -324.364347 recalc. total energy: -324.364347 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 25238595 moves confirmed later: 28944135 all moves confirmed: 54182730 percent of confirmed moves: 6.772841 current total energy: -335.350869 recalc. total energy: -335.350869 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 23097375 moves confirmed later: 26078083 all moves confirmed: 49175458 percent of confirmed moves: 6.146932 current total energy: -274.895853 recalc. total energy: -274.895853 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 26627931 moves confirmed later: 30863007 all moves confirmed: 57490938 percent of confirmed moves: 7.186367 current total energy: -276.683775 recalc. total energy: -276.683775 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 24867498 moves confirmed later: 28434661 all moves confirmed: 53302159 percent of confirmed moves: 6.662770 current total energy: -248.658261 recalc. total energy: -248.658261 out arg RESULTS//1/28S_RNA_domain_IV_co-dae2b3cc_01 Time of doing 8000000 iterations: 5248.119 seconds