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/vhl_xh2-36cd260f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh2-36cd260f/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((...((((.........))))..))))))...............((((.....))))........._ nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 56, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 55, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 54, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 53, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 65 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_xh2-36cd260f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh2-36cd260f/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((...((((.........))))..))))))...............((((.....))))........._ nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 56, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 55, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 54, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 53, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 65 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_xh2-36cd260f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh2-36cd260f/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((...((((.........))))..))))))...............((((.....))))........._ nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 56, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 55, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 54, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 53, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 65 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_xh2-36cd260f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh2-36cd260f/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((...((((.........))))..))))))...............((((.....))))........._ nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 56, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 55, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 54, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 53, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 65 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_xh2-36cd260f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh2-36cd260f/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((...((((.........))))..))))))...............((((.....))))........._ nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 56, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 55, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 54, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 53, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 65 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_xh2-36cd260f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh2-36cd260f/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((...((((.........))))..))))))...............((((.....))))........._ nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 56, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 55, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 54, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 53, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 65 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_xh2-36cd260f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh2-36cd260f/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((...((((.........))))..))))))...............((((.....))))........._ nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 56, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 55, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 54, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 53, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 65 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_xh2-36cd260f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh2-36cd260f/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((...((((.........))))..))))))...............((((.....))))........._ nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 56, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 55, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 54, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 53, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 65 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_xh2-36cd260f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh2-36cd260f/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((...((((.........))))..))))))...............((((.....))))........._ nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 56, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 55, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 54, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 53, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 65 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_xh2-36cd260f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh2-36cd260f/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUGUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((...((((.........))))..))))))...............((((.....))))........._ nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 56, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 55, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 54, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 53, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 65 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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: -292.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.978067 (E_RNA) where: Base-Base interactions energy: -0.782 where: short stacking energy: -0.782 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -292.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.978067 (E_RNA) where: Base-Base interactions energy: -0.782 where: short stacking energy: -0.782 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -292.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.978067 (E_RNA) where: Base-Base interactions energy: -0.782 where: short stacking energy: -0.782 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -292.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.978067 (E_RNA) where: Base-Base interactions energy: -0.782 where: short stacking energy: -0.782 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -292.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.978067 (E_RNA) where: Base-Base interactions energy: -0.782 where: short stacking energy: -0.782 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 1 Temperature: 1.150000 Total energy: -292.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.978067 (E_RNA) where: Base-Base interactions energy: -0.782 where: short stacking energy: -0.782 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -292.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.978067 (E_RNA) where: Base-Base interactions energy: -0.782 where: short stacking energy: -0.782 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -292.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.978067 (E_RNA) where: Base-Base interactions energy: -0.782 where: short stacking energy: -0.782 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -292.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.978067 (E_RNA) where: Base-Base interactions energy: -0.782 where: short stacking energy: -0.782 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -292.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.978067 (E_RNA) where: Base-Base interactions energy: -0.782 where: short stacking energy: -0.782 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 2 Temperature: 0.900000 Total energy: -391.072936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.072936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.072936 (E_RNA) where: Base-Base interactions energy: -173.771 where: short stacking energy: -170.248 Base-Backbone interact. energy: 2.281 local terms energy: -219.583529 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -43.059 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -401.354154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.354154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.354154 (E_RNA) where: Base-Base interactions energy: -173.808 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.336 local terms energy: -227.210084 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -353.313240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.313240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.313240 (E_RNA) where: Base-Base interactions energy: -150.739 where: short stacking energy: -133.783 Base-Backbone interact. energy: -0.426 local terms energy: -202.148733 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -25.714 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -322.004747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.004747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.004747 (E_RNA) where: Base-Base interactions energy: -127.285 where: short stacking energy: -125.272 Base-Backbone interact. energy: -0.450 local terms energy: -194.269618 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -28.214 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -307.077702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.077702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.077702 (E_RNA) where: Base-Base interactions energy: -123.493 where: short stacking energy: -108.722 Base-Backbone interact. energy: -0.902 local terms energy: -182.683490 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -16.424 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: 2 Temperature: 1.150000 Total energy: -307.422306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.422306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.422306 (E_RNA) where: Base-Base interactions energy: -126.421 where: short stacking energy: -103.115 Base-Backbone interact. energy: 0.128 local terms energy: -181.129005 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -22.002 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -299.395748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.395748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.395748 (E_RNA) where: Base-Base interactions energy: -9.678 where: short stacking energy: -9.678 Base-Backbone interact. energy: -0.000 local terms energy: -289.717834 where: bonds (distance) C4'-P energy: -72.537 bonds (distance) P-C4' energy: -66.673 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -62.177 tors. eta vs tors. theta energy: -33.441 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -299.438037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.438037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.438037 (E_RNA) where: Base-Base interactions energy: -9.683 where: short stacking energy: -9.683 Base-Backbone interact. energy: -0.000 local terms energy: -289.755076 where: bonds (distance) C4'-P energy: -72.537 bonds (distance) P-C4' energy: -66.673 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -62.214 tors. eta vs tors. theta energy: -33.441 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -299.483201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.483201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.483201 (E_RNA) where: Base-Base interactions energy: -9.330 where: short stacking energy: -9.330 Base-Backbone interact. energy: -0.000 local terms energy: -290.153445 where: bonds (distance) C4'-P energy: -72.537 bonds (distance) P-C4' energy: -66.680 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -62.526 tors. eta vs tors. theta energy: -33.540 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -298.013154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.013154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.013154 (E_RNA) where: Base-Base interactions energy: -7.930 where: short stacking energy: -7.930 Base-Backbone interact. energy: -0.000 local terms energy: -290.083397 where: bonds (distance) C4'-P energy: -72.537 bonds (distance) P-C4' energy: -66.680 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -62.526 tors. eta vs tors. theta energy: -33.540 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: 3 Temperature: 0.900000 Total energy: -433.178346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.178346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.178346 (E_RNA) where: Base-Base interactions energy: -209.893 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.610 local terms energy: -222.674881 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -37.967 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: 3 Temperature: 0.950000 Total energy: -406.113196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.113196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.313196 (E_RNA) where: Base-Base interactions energy: -187.305 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.093 local terms energy: -216.915304 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -394.887259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.887259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.887259 (E_RNA) where: Base-Base interactions energy: -202.082 where: short stacking energy: -139.300 Base-Backbone interact. energy: -0.855 local terms energy: -191.950216 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -24.613 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -313.077909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.077909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.077909 (E_RNA) where: Base-Base interactions energy: -131.775 where: short stacking energy: -115.174 Base-Backbone interact. energy: 1.345 local terms energy: -182.647847 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -15.292 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -362.862880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.862880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.862880 (E_RNA) where: Base-Base interactions energy: -174.951 where: short stacking energy: -115.026 Base-Backbone interact. energy: -0.365 local terms energy: -187.546490 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -28.463 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: 3 Temperature: 1.150000 Total energy: -282.542943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.542943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.542943 (E_RNA) where: Base-Base interactions energy: -128.929 where: short stacking energy: -73.997 Base-Backbone interact. energy: -1.351 local terms energy: -152.263773 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -5.949 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -291.675669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.675669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.275669 (E_RNA) where: Base-Base interactions energy: -123.067 where: short stacking energy: -75.892 Base-Backbone interact. energy: -0.630 local terms energy: -144.579063 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: 1.177 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -275.579393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.579393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.979393 (E_RNA) where: Base-Base interactions energy: -99.685 where: short stacking energy: -58.427 Base-Backbone interact. energy: 0.372 local terms energy: -154.666484 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -214.048793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.048793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.048793 (E_RNA) where: Base-Base interactions energy: -89.887 where: short stacking energy: -72.796 Base-Backbone interact. energy: -0.878 local terms energy: -123.283903 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: 1.702 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -292.023571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.023571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.023571 (E_RNA) where: Base-Base interactions energy: -101.353 where: short stacking energy: -62.131 Base-Backbone interact. energy: -1.018 local terms energy: -162.652456 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: 1.131 Dist. restrs. and SS energy: -27.000 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -429.881821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.881821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.081821 (E_RNA) where: Base-Base interactions energy: -215.441 where: short stacking energy: -145.568 Base-Backbone interact. energy: -2.352 local terms energy: -201.288770 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: -10.800 (S_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: -459.201566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.201566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.201566 (E_RNA) where: Base-Base interactions energy: -249.105 where: short stacking energy: -144.562 Base-Backbone interact. energy: -0.357 local terms energy: -209.739036 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -432.077450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.077450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.077450 (E_RNA) where: Base-Base interactions energy: -230.082 where: short stacking energy: -134.683 Base-Backbone interact. energy: -1.171 local terms energy: -200.824331 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -28.304 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: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -370.598060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.598060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.598060 (E_RNA) where: Base-Base interactions energy: -177.388 where: short stacking energy: -121.932 Base-Backbone interact. energy: -1.908 local terms energy: -191.302134 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -31.323 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: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -357.087668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.087668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.087668 (E_RNA) where: Base-Base interactions energy: -177.507 where: short stacking energy: -109.195 Base-Backbone interact. energy: -0.639 local terms energy: -178.941336 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -28.069 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: 4 Temperature: 1.150000 Total energy: -307.558084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.558084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.358084 (E_RNA) where: Base-Base interactions energy: -115.193 where: short stacking energy: -92.585 Base-Backbone interact. energy: -0.586 local terms energy: -184.578864 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: -7.200 (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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -422.100842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.100842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.300842 (E_RNA) where: Base-Base interactions energy: -222.895 where: short stacking energy: -108.182 Base-Backbone interact. energy: 1.706 local terms energy: -145.112268 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -282.921892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.921892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.721892 (E_RNA) where: Base-Base interactions energy: -120.045 where: short stacking energy: -61.956 Base-Backbone interact. energy: -0.392 local terms energy: -146.285163 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -0.639 Dist. restrs. and SS energy: -16.200 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -304.531739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.531739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.731739 (E_RNA) where: Base-Base interactions energy: -122.164 where: short stacking energy: -70.354 Base-Backbone interact. energy: 2.650 local terms energy: -156.218052 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: -28.800 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -230.988783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.988783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.988783 (E_RNA) where: Base-Base interactions energy: -88.234 where: short stacking energy: -60.556 Base-Backbone interact. energy: 5.407 local terms energy: -130.161943 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: 7.119 Dist. restrs. and SS energy: -18.000 (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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -481.984444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.984444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.984444 (E_RNA) where: Base-Base interactions energy: -261.277 where: short stacking energy: -164.924 Base-Backbone interact. energy: -1.385 local terms energy: -210.322209 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -499.713290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.713290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.713290 (E_RNA) where: Base-Base interactions energy: -275.167 where: short stacking energy: -154.613 Base-Backbone interact. energy: 0.061 local terms energy: -224.606848 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -449.444785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.444785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.644785 (E_RNA) where: Base-Base interactions energy: -246.471 where: short stacking energy: -117.435 Base-Backbone interact. energy: -1.185 local terms energy: -199.989715 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.291710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.291710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.291710 (E_RNA) where: Base-Base interactions energy: -216.979 where: short stacking energy: -138.884 Base-Backbone interact. energy: -1.436 local terms energy: -212.876820 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -363.446850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.446850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.446850 (E_RNA) where: Base-Base interactions energy: -190.185 where: short stacking energy: -128.212 Base-Backbone interact. energy: 2.484 local terms energy: -175.746163 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -24.864 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: 5 Temperature: 1.150000 Total energy: -483.146322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.146322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.546322 (E_RNA) where: Base-Base interactions energy: -252.825 where: short stacking energy: -101.954 Base-Backbone interact. energy: -1.067 local terms energy: -171.653680 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -294.472860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.472860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.072860 (E_RNA) where: Base-Base interactions energy: -123.011 where: short stacking energy: -76.115 Base-Backbone interact. energy: -1.532 local terms energy: -146.529879 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -2.696 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -423.209147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.209147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.209147 (E_RNA) where: Base-Base interactions energy: -218.218 where: short stacking energy: -92.639 Base-Backbone interact. energy: -0.746 local terms energy: -159.245062 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: -45.000 (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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -317.696972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.696972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.696972 (E_RNA) where: Base-Base interactions energy: -137.490 where: short stacking energy: -80.464 Base-Backbone interact. energy: -0.468 local terms energy: -152.738948 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: -27.000 (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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -266.926195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.926195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.526195 (E_RNA) where: Base-Base interactions energy: -107.191 where: short stacking energy: -76.985 Base-Backbone interact. energy: -0.932 local terms energy: -144.402749 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -540.688991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.688991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.688991 (E_RNA) where: Base-Base interactions energy: -327.435 where: short stacking energy: -164.457 Base-Backbone interact. energy: -1.641 local terms energy: -211.612540 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -42.986 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: 6 Temperature: 0.950000 Total energy: -491.094101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.094101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.894101 (E_RNA) where: Base-Base interactions energy: -276.095 where: short stacking energy: -172.025 Base-Backbone interact. energy: -1.694 local terms energy: -206.104692 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -456.062105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.062105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.062105 (E_RNA) where: Base-Base interactions energy: -232.604 where: short stacking energy: -150.838 Base-Backbone interact. energy: -0.358 local terms energy: -223.100894 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -38.289 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: 6 Temperature: 1.050000 Total energy: -427.221537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.221537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.421537 (E_RNA) where: Base-Base interactions energy: -225.349 where: short stacking energy: -124.371 Base-Backbone interact. energy: -0.774 local terms energy: -199.298950 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -558.820416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.820416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.020416 (E_RNA) where: Base-Base interactions energy: -289.944 where: short stacking energy: -145.970 Base-Backbone interact. energy: -2.751 local terms energy: -210.325448 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -314.961472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.961472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.961472 (E_RNA) where: Base-Base interactions energy: -150.424 where: short stacking energy: -105.851 Base-Backbone interact. energy: -0.414 local terms energy: -164.124358 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -22.476 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: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -448.289750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.289750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.889750 (E_RNA) where: Base-Base interactions energy: -217.395 where: short stacking energy: -105.256 Base-Backbone interact. energy: -0.815 local terms energy: -179.679046 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -330.496382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.496382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.296382 (E_RNA) where: Base-Base interactions energy: -128.791 where: short stacking energy: -64.168 Base-Backbone interact. energy: -0.006 local terms energy: -158.499101 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: 0.683 Dist. restrs. and SS energy: -43.200 (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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -385.624397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.624397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.024397 (E_RNA) where: Base-Base interactions energy: -185.420 where: short stacking energy: -89.112 Base-Backbone interact. energy: 1.988 local terms energy: -135.591601 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: 3.423 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -260.131108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.131108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.331108 (E_RNA) where: Base-Base interactions energy: -114.485 where: short stacking energy: -57.195 Base-Backbone interact. energy: 0.782 local terms energy: -117.627662 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: 6.586 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. 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: -569.273085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.273085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.273085 (E_RNA) where: Base-Base interactions energy: -348.939 where: short stacking energy: -182.987 Base-Backbone interact. energy: -1.116 local terms energy: -219.218185 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -47.736 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: 7 Temperature: 0.950000 Total energy: -508.098516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.098516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.098516 (E_RNA) where: Base-Base interactions energy: -291.365 where: short stacking energy: -147.362 Base-Backbone interact. energy: -1.423 local terms energy: -206.310818 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -462.608857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.608857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.608857 (E_RNA) where: Base-Base interactions energy: -268.319 where: short stacking energy: -137.159 Base-Backbone interact. energy: -1.677 local terms energy: -192.612096 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -27.518 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: 7 Temperature: 1.050000 Total energy: -581.536611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.536611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.736611 (E_RNA) where: Base-Base interactions energy: -335.992 where: short stacking energy: -156.717 Base-Backbone interact. energy: -1.590 local terms energy: -188.155337 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: -55.800 (S_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: -404.700330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.700330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.900330 (E_RNA) where: Base-Base interactions energy: -216.136 where: short stacking energy: -117.628 Base-Backbone interact. energy: -0.874 local terms energy: -176.890739 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -506.725119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.725119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.925119 (E_RNA) where: Base-Base interactions energy: -262.580 where: short stacking energy: -110.432 Base-Backbone interact. energy: -1.224 local terms energy: -178.120560 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -382.237059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.237059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.437059 (E_RNA) where: Base-Base interactions energy: -196.266 where: short stacking energy: -97.872 Base-Backbone interact. energy: -0.114 local terms energy: -157.057298 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -465.086933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.086933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.086933 (E_RNA) where: Base-Base interactions energy: -235.941 where: short stacking energy: -109.780 Base-Backbone interact. energy: -0.645 local terms energy: -156.500170 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -276.747553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.747553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.547553 (E_RNA) where: Base-Base interactions energy: -118.567 where: short stacking energy: -26.926 Base-Backbone interact. energy: -1.460 local terms energy: -122.520865 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: 15.959 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -277.853697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.853697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.653697 (E_RNA) where: Base-Base interactions energy: -108.719 where: short stacking energy: -48.291 Base-Backbone interact. energy: 0.259 local terms energy: -135.193913 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: 1.109 Dist. restrs. and SS energy: -34.200 (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: 8 Temperature: 0.900000 Total energy: -582.228651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.228651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.228651 (E_RNA) where: Base-Base interactions energy: -350.946 where: short stacking energy: -175.582 Base-Backbone interact. energy: -0.599 local terms energy: -230.684351 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -46.737 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: 8 Temperature: 0.950000 Total energy: -549.991712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.991712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.391712 (E_RNA) where: Base-Base interactions energy: -324.087 where: short stacking energy: -145.301 Base-Backbone interact. energy: -1.577 local terms energy: -211.727718 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: -12.600 (S_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: 8 Temperature: 1.000000 Total energy: -628.718342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.718342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.918342 (E_RNA) where: Base-Base interactions energy: -334.899 where: short stacking energy: -146.078 Base-Backbone interact. energy: 0.956 local terms energy: -220.975347 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: -73.800 (S_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: 8 Temperature: 1.050000 Total energy: -491.384312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.384312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.384312 (E_RNA) where: Base-Base interactions energy: -288.191 where: short stacking energy: -149.297 Base-Backbone interact. energy: 0.062 local terms energy: -203.254795 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -33.773 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: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -611.978938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.978938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.978938 (E_RNA) where: Base-Base interactions energy: -342.926 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.724 local terms energy: -196.328643 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -397.228316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.228316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.228316 (E_RNA) where: Base-Base interactions energy: -203.745 where: short stacking energy: -105.242 Base-Backbone interact. energy: -1.166 local terms energy: -147.316677 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -13.041 Dist. restrs. and SS energy: -45.000 (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: 8 Temperature: 1.200000 Total energy: -379.439464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.439464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.439464 (E_RNA) where: Base-Base interactions energy: -204.933 where: short stacking energy: -95.231 Base-Backbone interact. energy: -0.696 local terms energy: -146.811005 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -11.538 Dist. restrs. and SS energy: -27.000 (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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -456.944316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.944316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.144316 (E_RNA) where: Base-Base interactions energy: -232.887 where: short stacking energy: -83.685 Base-Backbone interact. energy: 2.664 local terms energy: -152.921232 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: -73.800 (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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -328.735508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.735508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.335508 (E_RNA) where: Base-Base interactions energy: -140.273 where: short stacking energy: -83.571 Base-Backbone interact. energy: -1.612 local terms energy: -154.449751 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -9.360 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -253.631955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.631955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.831955 (E_RNA) where: Base-Base interactions energy: -113.351 where: short stacking energy: -59.977 Base-Backbone interact. energy: 1.251 local terms energy: -112.731857 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -568.945861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.945861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.945861 (E_RNA) where: Base-Base interactions energy: -342.741 where: short stacking energy: -165.022 Base-Backbone interact. energy: 0.381 local terms energy: -226.585797 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -38.996 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: 9 Temperature: 0.950000 Total energy: -696.118827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.118827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.718827 (E_RNA) where: Base-Base interactions energy: -392.578 where: short stacking energy: -170.032 Base-Backbone interact. energy: -1.034 local terms energy: -216.106572 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -522.298983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.298983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.298983 (E_RNA) where: Base-Base interactions energy: -295.722 where: short stacking energy: -158.311 Base-Backbone interact. energy: -1.370 local terms energy: -216.207261 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: -9.000 (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: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -680.395645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.395645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.395645 (E_RNA) where: Base-Base interactions energy: -394.972 where: short stacking energy: -172.743 Base-Backbone interact. energy: -0.950 local terms energy: -203.473657 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -54.655 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -482.501210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.501210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.501210 (E_RNA) where: Base-Base interactions energy: -295.001 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.201 local terms energy: -187.299127 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -443.776161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.776161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.976161 (E_RNA) where: Base-Base interactions energy: -222.686 where: short stacking energy: -112.353 Base-Backbone interact. energy: 0.574 local terms energy: -174.864123 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -55.875 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -408.736884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.736884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.736884 (E_RNA) where: Base-Base interactions energy: -218.995 where: short stacking energy: -104.361 Base-Backbone interact. energy: 1.108 local terms energy: -163.849625 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: -27.000 (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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -503.878599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.878599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.878599 (E_RNA) where: Base-Base interactions energy: -266.787 where: short stacking energy: -111.957 Base-Backbone interact. energy: -0.988 local terms energy: -155.103392 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -17.541 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -329.719492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.719492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.519492 (E_RNA) where: Base-Base interactions energy: -163.470 where: short stacking energy: -89.752 Base-Backbone interact. energy: 0.009 local terms energy: -132.058440 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -351.292500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.292500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.292500 (E_RNA) where: Base-Base interactions energy: -166.297 where: short stacking energy: -77.930 Base-Backbone interact. energy: 5.805 local terms energy: -145.800391 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -733.021101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.021101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.621101 (E_RNA) where: Base-Base interactions energy: -429.125 where: short stacking energy: -171.773 Base-Backbone interact. energy: -1.793 local terms energy: -215.702624 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: -86.400 (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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -559.152006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.152006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.152006 (E_RNA) where: Base-Base interactions energy: -326.936 where: short stacking energy: -178.613 Base-Backbone interact. energy: -0.530 local terms energy: -231.685989 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -710.855673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.855673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.855673 (E_RNA) where: Base-Base interactions energy: -420.867 where: short stacking energy: -154.183 Base-Backbone interact. energy: -1.245 local terms energy: -207.743580 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: -81.000 (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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -476.238940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.238940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.238940 (E_RNA) where: Base-Base interactions energy: -260.774 where: short stacking energy: -157.038 Base-Backbone interact. energy: -1.886 local terms energy: -204.578126 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: -9.000 (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: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -497.445583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.445583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.045583 (E_RNA) where: Base-Base interactions energy: -271.410 where: short stacking energy: -120.046 Base-Backbone interact. energy: -0.739 local terms energy: -174.896126 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -442.211441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.211441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.211441 (E_RNA) where: Base-Base interactions energy: -267.671 where: short stacking energy: -120.316 Base-Backbone interact. energy: 2.283 local terms energy: -176.824309 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -26.780 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: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -547.139676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.139676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.539676 (E_RNA) where: Base-Base interactions energy: -284.915 where: short stacking energy: -121.040 Base-Backbone interact. energy: -1.669 local terms energy: -166.955350 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -381.981801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.981801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.181801 (E_RNA) where: Base-Base interactions energy: -188.668 where: short stacking energy: -79.607 Base-Backbone interact. energy: 5.304 local terms energy: -169.817932 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: -28.800 (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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -324.793790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.793790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.993790 (E_RNA) where: Base-Base interactions energy: -141.537 where: short stacking energy: -89.421 Base-Backbone interact. energy: -1.089 local terms energy: -153.368007 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -10.458 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -371.489895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.489895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.689895 (E_RNA) where: Base-Base interactions energy: -183.423 where: short stacking energy: -71.016 Base-Backbone interact. energy: -1.951 local terms energy: -148.315407 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: -37.800 (S_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: 11 Temperature: 0.900000 Total energy: -772.673098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.673098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.273098 (E_RNA) where: Base-Base interactions energy: -460.576 where: short stacking energy: -198.543 Base-Backbone interact. energy: -0.458 local terms energy: -225.238910 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -56.934 Dist. restrs. and SS energy: -86.400 (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: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -763.617819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.617819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.017819 (E_RNA) where: Base-Base interactions energy: -464.955 where: short stacking energy: -193.842 Base-Backbone interact. energy: 0.322 local terms energy: -223.385197 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: -75.600 (S_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: 11 Temperature: 1.000000 Total energy: -570.945376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.945376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.745376 (E_RNA) where: Base-Base interactions energy: -353.952 where: short stacking energy: -190.677 Base-Backbone interact. energy: -0.361 local terms energy: -209.432103 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: -7.200 (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: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -546.091225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.091225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.891225 (E_RNA) where: Base-Base interactions energy: -273.223 where: short stacking energy: -137.170 Base-Backbone interact. energy: -1.504 local terms energy: -219.164825 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: -52.200 (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: 11 Temperature: 1.100000 Total energy: -432.605289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.605289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.805289 (E_RNA) where: Base-Base interactions energy: -228.964 where: short stacking energy: -125.229 Base-Backbone interact. energy: -1.679 local terms energy: -191.162425 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -571.845604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.845604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.445604 (E_RNA) where: Base-Base interactions energy: -282.328 where: short stacking energy: -115.352 Base-Backbone interact. energy: -1.705 local terms energy: -201.412586 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: -86.400 (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: 11 Temperature: 1.200000 Total energy: -452.298355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.298355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.298355 (E_RNA) where: Base-Base interactions energy: -279.259 where: short stacking energy: -127.606 Base-Backbone interact. energy: 3.311 local terms energy: -176.350792 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -33.710 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: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -387.337430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.337430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.537430 (E_RNA) where: Base-Base interactions energy: -174.528 where: short stacking energy: -78.940 Base-Backbone interact. energy: 0.071 local terms energy: -157.080275 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -2.289 Dist. restrs. and SS energy: -55.800 (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: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -337.048808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.048808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.848808 (E_RNA) where: Base-Base interactions energy: -151.617 where: short stacking energy: -79.454 Base-Backbone interact. energy: 0.048 local terms energy: -151.279704 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -11.911 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -323.511118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.511118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.111118 (E_RNA) where: Base-Base interactions energy: -141.717 where: short stacking energy: -79.892 Base-Backbone interact. energy: -1.055 local terms energy: -139.338861 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -1.584 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -772.419659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.419659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.019659 (E_RNA) where: Base-Base interactions energy: -466.444 where: short stacking energy: -196.611 Base-Backbone interact. energy: -1.283 local terms energy: -218.293087 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: -86.400 (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: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -753.887708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.887708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.287708 (E_RNA) where: Base-Base interactions energy: -440.595 where: short stacking energy: -188.343 Base-Backbone interact. energy: 0.695 local terms energy: -238.388232 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: -75.600 (S_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: -671.506935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.506935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.106935 (E_RNA) where: Base-Base interactions energy: -374.553 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.282 local terms energy: -219.271897 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -573.588651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.588651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.188651 (E_RNA) where: Base-Base interactions energy: -345.842 where: short stacking energy: -169.640 Base-Backbone interact. energy: -1.386 local terms energy: -211.960572 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: -14.400 (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: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -623.659377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.659377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.659377 (E_RNA) where: Base-Base interactions energy: -344.521 where: short stacking energy: -145.878 Base-Backbone interact. energy: -0.812 local terms energy: -206.326007 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: -72.000 (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: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -416.469059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.469059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.469059 (E_RNA) where: Base-Base interactions energy: -216.553 where: short stacking energy: -101.144 Base-Backbone interact. energy: 0.343 local terms energy: -173.259357 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: -27.000 (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: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -460.901389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.901389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.901389 (E_RNA) where: Base-Base interactions energy: -286.390 where: short stacking energy: -131.084 Base-Backbone interact. energy: 1.317 local terms energy: -175.828642 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -21.448 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: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -456.713140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.713140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.713140 (E_RNA) where: Base-Base interactions energy: -224.236 where: short stacking energy: -101.989 Base-Backbone interact. energy: -0.370 local terms energy: -160.106970 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -382.942427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.942427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.542427 (E_RNA) where: Base-Base interactions energy: -183.472 where: short stacking energy: -100.157 Base-Backbone interact. energy: 0.402 local terms energy: -149.471712 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -330.002934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.002934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.202934 (E_RNA) where: Base-Base interactions energy: -148.962 where: short stacking energy: -68.990 Base-Backbone interact. energy: 1.003 local terms energy: -144.243880 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: -37.800 (S_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: 13 Temperature: 0.900000 Total energy: -774.605052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.605052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.205052 (E_RNA) where: Base-Base interactions energy: -454.725 where: short stacking energy: -187.500 Base-Backbone interact. energy: -2.455 local terms energy: -231.025330 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: -86.400 (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: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -769.578972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.578972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.378972 (E_RNA) where: Base-Base interactions energy: -449.749 where: short stacking energy: -207.914 Base-Backbone interact. energy: -0.285 local terms energy: -240.344865 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -61.021 Dist. restrs. and SS energy: -79.200 (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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -707.165721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.165721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.965721 (E_RNA) where: Base-Base interactions energy: -403.678 where: short stacking energy: -177.786 Base-Backbone interact. energy: -0.445 local terms energy: -214.842502 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: -88.200 (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: 13 Temperature: 1.050000 Total energy: -656.605408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.605408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.005408 (E_RNA) where: Base-Base interactions energy: -347.751 where: short stacking energy: -159.119 Base-Backbone interact. energy: -1.102 local terms energy: -223.151823 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -58.669 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -565.635820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.635820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.235820 (E_RNA) where: Base-Base interactions energy: -338.898 where: short stacking energy: -174.689 Base-Backbone interact. energy: -0.720 local terms energy: -211.618418 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -465.436571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.436571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.436571 (E_RNA) where: Base-Base interactions energy: -291.708 where: short stacking energy: -136.333 Base-Backbone interact. energy: -0.470 local terms energy: -173.258901 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -24.697 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: 13 Temperature: 1.200000 Total energy: -330.522863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.522863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.322863 (E_RNA) where: Base-Base interactions energy: -149.928 where: short stacking energy: -77.147 Base-Backbone interact. energy: -1.712 local terms energy: -162.682613 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -458.461159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.461159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.261159 (E_RNA) where: Base-Base interactions energy: -222.357 where: short stacking energy: -93.659 Base-Backbone interact. energy: -2.163 local terms energy: -154.740981 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -14.746 Dist. restrs. and SS energy: -79.200 (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: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -420.411511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.411511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.611511 (E_RNA) where: Base-Base interactions energy: -201.197 where: short stacking energy: -99.324 Base-Backbone interact. energy: 1.167 local terms energy: -164.581986 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -17.643 Dist. restrs. and SS energy: -55.800 (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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -394.701550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.701550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.301550 (E_RNA) where: Base-Base interactions energy: -199.389 where: short stacking energy: -94.989 Base-Backbone interact. energy: 1.039 local terms energy: -136.950842 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -10.036 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -809.131952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.131952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.731952 (E_RNA) where: Base-Base interactions energy: -494.673 where: short stacking energy: -197.069 Base-Backbone interact. energy: 0.731 local terms energy: -237.790022 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -54.615 Dist. restrs. and SS energy: -77.400 (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: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -759.506096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.506096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.906096 (E_RNA) where: Base-Base interactions energy: -468.301 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.831 local terms energy: -205.774279 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: -84.600 (S_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: 14 Temperature: 1.000000 Total energy: -751.546812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.546812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.146812 (E_RNA) where: Base-Base interactions energy: -434.121 where: short stacking energy: -195.816 Base-Backbone interact. energy: -2.278 local terms energy: -228.747927 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -54.993 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -707.190469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.190469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.590469 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -177.211 Base-Backbone interact. energy: -1.415 local terms energy: -206.613568 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -558.903976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.903976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.903976 (E_RNA) where: Base-Base interactions energy: -338.429 where: short stacking energy: -158.363 Base-Backbone interact. energy: -1.881 local terms energy: -200.594200 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: -18.000 (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: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -489.829289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.829289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.829289 (E_RNA) where: Base-Base interactions energy: -286.602 where: short stacking energy: -138.377 Base-Backbone interact. energy: -0.473 local terms energy: -202.754123 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -32.964 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: 14 Temperature: 1.200000 Total energy: -549.651105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.651105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.051105 (E_RNA) where: Base-Base interactions energy: -280.147 where: short stacking energy: -116.450 Base-Backbone interact. energy: -2.004 local terms energy: -182.900379 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -355.326538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.326538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.526538 (E_RNA) where: Base-Base interactions energy: -174.370 where: short stacking energy: -80.522 Base-Backbone interact. energy: 3.045 local terms energy: -164.200992 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -11.058 Dist. restrs. and SS energy: -19.800 (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: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -423.018011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.018011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.618011 (E_RNA) where: Base-Base interactions energy: -199.736 where: short stacking energy: -89.664 Base-Backbone interact. energy: 1.328 local terms energy: -156.209547 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: 3.939 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -467.671150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.671150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.471150 (E_RNA) where: Base-Base interactions energy: -230.055 where: short stacking energy: -82.343 Base-Backbone interact. energy: -0.921 local terms energy: -148.495989 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -798.935069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.935069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.135069 (E_RNA) where: Base-Base interactions energy: -493.028 where: short stacking energy: -195.827 Base-Backbone interact. energy: -1.269 local terms energy: -221.837719 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: -82.800 (S_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: 15 Temperature: 0.950000 Total energy: -770.295255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.295255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.895255 (E_RNA) where: Base-Base interactions energy: -467.185 where: short stacking energy: -171.697 Base-Backbone interact. energy: -1.530 local terms energy: -215.180951 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -724.300870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.300870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.900870 (E_RNA) where: Base-Base interactions energy: -416.161 where: short stacking energy: -177.366 Base-Backbone interact. energy: -0.867 local terms energy: -220.872988 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -702.364262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.364262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.764262 (E_RNA) where: Base-Base interactions energy: -403.591 where: short stacking energy: -182.190 Base-Backbone interact. energy: -0.568 local terms energy: -204.605952 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -556.724073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.724073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.924073 (E_RNA) where: Base-Base interactions energy: -331.112 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.333 local terms energy: -205.478231 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -627.934718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.934718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.134718 (E_RNA) where: Base-Base interactions energy: -334.427 where: short stacking energy: -140.605 Base-Backbone interact. energy: 2.595 local terms energy: -195.302775 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: -100.800 (S_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: -446.762984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.762984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.762984 (E_RNA) where: Base-Base interactions energy: -251.562 where: short stacking energy: -121.982 Base-Backbone interact. energy: -2.067 local terms energy: -193.133987 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -28.958 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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -467.087005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.087005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.687005 (E_RNA) where: Base-Base interactions energy: -235.498 where: short stacking energy: -109.731 Base-Backbone interact. energy: 3.139 local terms energy: -166.327929 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -14.404 Dist. restrs. and SS energy: -68.400 (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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -335.150382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.150382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.750382 (E_RNA) where: Base-Base interactions energy: -144.600 where: short stacking energy: -61.608 Base-Backbone interact. energy: 1.499 local terms energy: -141.648915 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: 4.411 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -546.468540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.468540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.468540 (E_RNA) where: Base-Base interactions energy: -295.480 where: short stacking energy: -128.278 Base-Backbone interact. energy: 1.191 local terms energy: -153.178868 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -789.894030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.894030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.294030 (E_RNA) where: Base-Base interactions energy: -473.853 where: short stacking energy: -187.356 Base-Backbone interact. energy: -0.860 local terms energy: -230.580728 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -767.725779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.725779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.325779 (E_RNA) where: Base-Base interactions energy: -464.968 where: short stacking energy: -171.035 Base-Backbone interact. energy: -1.123 local terms energy: -215.234128 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -705.653949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.653949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.053949 (E_RNA) where: Base-Base interactions energy: -405.559 where: short stacking energy: -180.500 Base-Backbone interact. energy: -0.672 local terms energy: -205.822872 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -718.551760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.551760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.551760 (E_RNA) where: Base-Base interactions energy: -408.638 where: short stacking energy: -177.494 Base-Backbone interact. energy: -0.930 local terms energy: -218.984122 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -684.919492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.919492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.919492 (E_RNA) where: Base-Base interactions energy: -398.812 where: short stacking energy: -181.890 Base-Backbone interact. energy: 2.792 local terms energy: -189.899622 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: -99.000 (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: 16 Temperature: 1.150000 Total energy: -538.352052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.352052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.352052 (E_RNA) where: Base-Base interactions energy: -342.321 where: short stacking energy: -158.662 Base-Backbone interact. energy: -1.377 local terms energy: -176.654231 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: -18.000 (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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -469.195334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.195334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.995334 (E_RNA) where: Base-Base interactions energy: -236.742 where: short stacking energy: -91.758 Base-Backbone interact. energy: -1.537 local terms energy: -160.716560 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -6.431 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -489.740788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.740788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.740788 (E_RNA) where: Base-Base interactions energy: -309.259 where: short stacking energy: -128.079 Base-Backbone interact. energy: -1.777 local terms energy: -178.704297 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -29.541 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: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -616.329773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.329773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.929773 (E_RNA) where: Base-Base interactions energy: -323.796 where: short stacking energy: -135.589 Base-Backbone interact. energy: -0.150 local terms energy: -196.983715 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -333.707017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.707017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.707017 (E_RNA) where: Base-Base interactions energy: -156.419 where: short stacking energy: -72.434 Base-Backbone interact. energy: -1.332 local terms energy: -130.956453 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -5.854 Dist. restrs. and SS energy: -45.000 (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: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -790.999270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.999270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.399270 (E_RNA) where: Base-Base interactions energy: -473.740 where: short stacking energy: -187.703 Base-Backbone interact. energy: -1.403 local terms energy: -231.256406 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -59.043 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -762.314522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.314522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.914522 (E_RNA) where: Base-Base interactions energy: -447.216 where: short stacking energy: -174.524 Base-Backbone interact. energy: -1.211 local terms energy: -227.488138 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -56.398 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -732.105881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.105881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.705881 (E_RNA) where: Base-Base interactions energy: -428.644 where: short stacking energy: -169.294 Base-Backbone interact. energy: 1.877 local terms energy: -209.938702 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: -95.400 (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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -743.567975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.567975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.767975 (E_RNA) where: Base-Base interactions energy: -436.556 where: short stacking energy: -180.159 Base-Backbone interact. energy: -0.868 local terms energy: -205.344158 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -706.044943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.044943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.844943 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -168.541 Base-Backbone interact. energy: -1.607 local terms energy: -194.192354 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -539.013305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.013305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.413305 (E_RNA) where: Base-Base interactions energy: -324.841 where: short stacking energy: -135.779 Base-Backbone interact. energy: 0.607 local terms energy: -193.179194 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -451.490501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.490501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.290501 (E_RNA) where: Base-Base interactions energy: -227.388 where: short stacking energy: -105.435 Base-Backbone interact. energy: 1.700 local terms energy: -155.602684 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -628.727323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.727323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.727323 (E_RNA) where: Base-Base interactions energy: -349.710 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.526 local terms energy: -179.491177 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -462.904221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.904221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.904221 (E_RNA) where: Base-Base interactions energy: -284.254 where: short stacking energy: -126.419 Base-Backbone interact. energy: 1.055 local terms energy: -179.705049 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -31.111 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: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -317.669908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.669908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.869908 (E_RNA) where: Base-Base interactions energy: -134.992 where: short stacking energy: -78.255 Base-Backbone interact. energy: 0.094 local terms energy: -144.972190 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -786.495954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.495954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.295954 (E_RNA) where: Base-Base interactions energy: -476.416 where: short stacking energy: -193.226 Base-Backbone interact. energy: -1.086 local terms energy: -229.793989 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -54.932 Dist. restrs. and SS energy: -79.200 (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: 18 Temperature: 0.950000 Total energy: -783.763350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.763350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.163350 (E_RNA) where: Base-Base interactions energy: -464.174 where: short stacking energy: -192.313 Base-Backbone interact. energy: -0.794 local terms energy: -234.195299 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: -84.600 (S_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: 18 Temperature: 1.000000 Total energy: -788.552557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.552557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.552557 (E_RNA) where: Base-Base interactions energy: -458.490 where: short stacking energy: -183.902 Base-Backbone interact. energy: -2.138 local terms energy: -228.925097 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -62.969 Dist. restrs. and SS energy: -99.000 (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: 18 Temperature: 1.050000 Total energy: -725.775299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.775299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.775299 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.563 local terms energy: -219.349018 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -734.698120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.698120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.898120 (E_RNA) where: Base-Base interactions energy: -411.443 where: short stacking energy: -176.149 Base-Backbone interact. energy: -0.393 local terms energy: -222.062457 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -537.897921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.897921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.897921 (E_RNA) where: Base-Base interactions energy: -326.645 where: short stacking energy: -149.417 Base-Backbone interact. energy: 0.415 local terms energy: -184.667565 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: -27.000 (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: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -655.583437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.583437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983437 (E_RNA) where: Base-Base interactions energy: -352.469 where: short stacking energy: -152.204 Base-Backbone interact. energy: 0.263 local terms energy: -209.777521 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -512.889806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.889806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.289806 (E_RNA) where: Base-Base interactions energy: -260.190 where: short stacking energy: -107.449 Base-Backbone interact. energy: 0.487 local terms energy: -168.586565 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: -84.600 (S_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: 18 Temperature: 1.300000 Total energy: -434.731397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.731397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.331397 (E_RNA) where: Base-Base interactions energy: -211.844 where: short stacking energy: -97.094 Base-Backbone interact. energy: -1.071 local terms energy: -153.416261 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -15.723 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -277.484419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.484419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.484419 (E_RNA) where: Base-Base interactions energy: -140.069 where: short stacking energy: -76.413 Base-Backbone interact. energy: -2.548 local terms energy: -134.867740 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -4.410 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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -801.378451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.378451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.978451 (E_RNA) where: Base-Base interactions energy: -478.332 where: short stacking energy: -195.174 Base-Backbone interact. energy: -1.214 local terms energy: -244.432035 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -62.921 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -831.942299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.942299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.942299 (E_RNA) where: Base-Base interactions energy: -486.607 where: short stacking energy: -204.491 Base-Backbone interact. energy: 3.221 local terms energy: -249.556278 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -61.033 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -785.729868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.729868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.329868 (E_RNA) where: Base-Base interactions energy: -467.140 where: short stacking energy: -170.689 Base-Backbone interact. energy: -1.701 local terms energy: -230.488715 where: bonds (distance) C4'-P energy: -54.378 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -733.457519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.457519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.657519 (E_RNA) where: Base-Base interactions energy: -421.674 where: short stacking energy: -154.704 Base-Backbone interact. energy: -0.140 local terms energy: -210.843080 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: -100.800 (S_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: 19 Temperature: 1.100000 Total energy: -777.795867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.795867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.795867 (E_RNA) where: Base-Base interactions energy: -444.074 where: short stacking energy: -197.313 Base-Backbone interact. energy: -0.238 local terms energy: -234.483132 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -55.202 Dist. restrs. and SS energy: -99.000 (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: 19 Temperature: 1.150000 Total energy: -675.488771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.488771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.488771 (E_RNA) where: Base-Base interactions energy: -374.297 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.006 local terms energy: -202.186010 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -518.253093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.253093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.253093 (E_RNA) where: Base-Base interactions energy: -317.923 where: short stacking energy: -145.019 Base-Backbone interact. energy: 6.016 local terms energy: -179.346279 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: -27.000 (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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -545.368233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.368233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.368233 (E_RNA) where: Base-Base interactions energy: -302.338 where: short stacking energy: -124.860 Base-Backbone interact. energy: 0.814 local terms energy: -162.844193 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: -81.000 (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: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -498.749092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.749092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.349092 (E_RNA) where: Base-Base interactions energy: -261.117 where: short stacking energy: -120.547 Base-Backbone interact. energy: 0.471 local terms energy: -160.703596 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -215.615816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.615816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.015816 (E_RNA) where: Base-Base interactions energy: -72.598 where: short stacking energy: -45.837 Base-Backbone interact. energy: -1.063 local terms energy: -138.354862 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: 7.382 Dist. restrs. and SS energy: -3.600 (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: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -840.558550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.558550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.558550 (E_RNA) where: Base-Base interactions energy: -518.101 where: short stacking energy: -211.614 Base-Backbone interact. energy: 5.250 local terms energy: -228.707061 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -64.863 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -798.457688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.457688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.457688 (E_RNA) where: Base-Base interactions energy: -476.672 where: short stacking energy: -192.500 Base-Backbone interact. energy: -1.024 local terms energy: -239.761879 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -55.706 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -766.132099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.132099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.732099 (E_RNA) where: Base-Base interactions energy: -455.748 where: short stacking energy: -188.796 Base-Backbone interact. energy: -1.912 local terms energy: -222.072068 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -747.509848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.509848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.309848 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -172.656 Base-Backbone interact. energy: 1.315 local terms energy: -224.295707 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: -97.200 (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: 20 Temperature: 1.100000 Total energy: -789.176763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.176763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.176763 (E_RNA) where: Base-Base interactions energy: -460.249 where: short stacking energy: -206.454 Base-Backbone interact. energy: -0.838 local terms energy: -229.089476 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: -99.000 (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: 20 Temperature: 1.150000 Total energy: -685.436932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.436932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.636932 (E_RNA) where: Base-Base interactions energy: -384.716 where: short stacking energy: -170.633 Base-Backbone interact. energy: -1.307 local terms energy: -198.613805 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -585.520710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.520710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.320710 (E_RNA) where: Base-Base interactions energy: -322.474 where: short stacking energy: -140.605 Base-Backbone interact. energy: 2.703 local terms energy: -186.549843 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -490.601408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.601408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.201408 (E_RNA) where: Base-Base interactions energy: -283.335 where: short stacking energy: -129.755 Base-Backbone interact. energy: -0.546 local terms energy: -183.321107 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: -23.400 (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: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -546.702094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.702094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.102094 (E_RNA) where: Base-Base interactions energy: -289.428 where: short stacking energy: -117.230 Base-Backbone interact. energy: -0.961 local terms energy: -162.712685 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -13.329 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -230.894219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.894219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.494219 (E_RNA) where: Base-Base interactions energy: -94.857 where: short stacking energy: -67.822 Base-Backbone interact. energy: -0.840 local terms energy: -111.797839 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: 10.595 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -850.830634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.830634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.830634 (E_RNA) where: Base-Base interactions energy: -511.813 where: short stacking energy: -221.062 Base-Backbone interact. energy: -1.392 local terms energy: -238.625238 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -59.439 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -787.339049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.339049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.339049 (E_RNA) where: Base-Base interactions energy: -469.931 where: short stacking energy: -199.393 Base-Backbone interact. energy: -1.720 local terms energy: -234.687968 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -54.587 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -758.841946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.841946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.241946 (E_RNA) where: Base-Base interactions energy: -438.061 where: short stacking energy: -188.509 Base-Backbone interact. energy: -0.365 local terms energy: -235.815883 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -41.851 tors. eta vs tors. theta energy: -58.560 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -842.205082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.205082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.405082 (E_RNA) where: Base-Base interactions energy: -516.311 where: short stacking energy: -205.118 Base-Backbone interact. energy: -0.901 local terms energy: -224.193519 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -62.244 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -743.045302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.045302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.845302 (E_RNA) where: Base-Base interactions energy: -444.253 where: short stacking energy: -189.653 Base-Backbone interact. energy: 0.293 local terms energy: -201.885556 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -700.094531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.094531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.294531 (E_RNA) where: Base-Base interactions energy: -400.304 where: short stacking energy: -182.551 Base-Backbone interact. energy: -0.168 local terms energy: -198.822736 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -55.064 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -616.668634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.668634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.468634 (E_RNA) where: Base-Base interactions energy: -333.969 where: short stacking energy: -135.720 Base-Backbone interact. energy: 0.951 local terms energy: -195.451018 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -547.199354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.199354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.399354 (E_RNA) where: Base-Base interactions energy: -295.741 where: short stacking energy: -112.784 Base-Backbone interact. energy: 2.263 local terms energy: -161.921410 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -475.048058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.048058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.048058 (E_RNA) where: Base-Base interactions energy: -271.851 where: short stacking energy: -130.219 Base-Backbone interact. energy: -1.166 local terms energy: -175.031660 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: -27.000 (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: 21 Temperature: 1.350000 Total energy: -303.932593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.932593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.332593 (E_RNA) where: Base-Base interactions energy: -111.661 where: short stacking energy: -48.762 Base-Backbone interact. energy: 0.267 local terms energy: -143.938668 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: 9.800 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -801.678156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.678156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.678156 (E_RNA) where: Base-Base interactions energy: -473.671 where: short stacking energy: -199.661 Base-Backbone interact. energy: -0.927 local terms energy: -246.080237 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -59.589 Dist. restrs. and SS energy: -81.000 (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: 22 Temperature: 0.950000 Total energy: -850.731577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.731577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.931577 (E_RNA) where: Base-Base interactions energy: -506.044 where: short stacking energy: -207.440 Base-Backbone interact. energy: 0.216 local terms energy: -244.103996 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -66.612 Dist. restrs. and SS energy: -100.800 (S_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: 22 Temperature: 1.000000 Total energy: -889.989913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.989913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.189913 (E_RNA) where: Base-Base interactions energy: -532.498 where: short stacking energy: -231.328 Base-Backbone interact. energy: 0.299 local terms energy: -256.990198 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -78.649 Dist. restrs. and SS energy: -100.800 (S_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: 22 Temperature: 1.050000 Total energy: -745.977077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.977077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.377077 (E_RNA) where: Base-Base interactions energy: -429.693 where: short stacking energy: -189.467 Base-Backbone interact. energy: 1.926 local terms energy: -233.609311 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -55.355 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -744.388279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.388279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.388279 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -184.064 Base-Backbone interact. energy: 3.672 local terms energy: -209.982863 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -54.453 Dist. restrs. and SS energy: -99.000 (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: 22 Temperature: 1.150000 Total energy: -703.628920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.628920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.628920 (E_RNA) where: Base-Base interactions energy: -394.243 where: short stacking energy: -156.283 Base-Backbone interact. energy: 0.084 local terms energy: -210.469388 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -621.232760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.232760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.232760 (E_RNA) where: Base-Base interactions energy: -320.026 where: short stacking energy: -129.920 Base-Backbone interact. energy: 0.355 local terms energy: -202.562098 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -54.006 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -575.855068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.855068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.455068 (E_RNA) where: Base-Base interactions energy: -303.332 where: short stacking energy: -138.960 Base-Backbone interact. energy: -0.423 local terms energy: -185.700260 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -518.383295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.383295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.183295 (E_RNA) where: Base-Base interactions energy: -263.934 where: short stacking energy: -93.329 Base-Backbone interact. energy: -0.472 local terms energy: -156.777010 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -410.112191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.112191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.312191 (E_RNA) where: Base-Base interactions energy: -238.404 where: short stacking energy: -100.330 Base-Backbone interact. energy: -1.934 local terms energy: -140.974685 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -801.639500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.639500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.639500 (E_RNA) where: Base-Base interactions energy: -488.070 where: short stacking energy: -204.258 Base-Backbone interact. energy: -1.800 local terms energy: -230.769610 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -53.823 Dist. restrs. and SS energy: -81.000 (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: 23 Temperature: 0.950000 Total energy: -853.849746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.849746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.049746 (E_RNA) where: Base-Base interactions energy: -525.018 where: short stacking energy: -219.070 Base-Backbone interact. energy: -0.350 local terms energy: -227.681566 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -66.123 Dist. restrs. and SS energy: -100.800 (S_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: 23 Temperature: 1.000000 Total energy: -885.659566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.659566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.659566 (E_RNA) where: Base-Base interactions energy: -529.435 where: short stacking energy: -230.959 Base-Backbone interact. energy: 1.356 local terms energy: -258.579841 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -69.756 Dist. restrs. and SS energy: -99.000 (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: 23 Temperature: 1.050000 Total energy: -717.643643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.643643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.243643 (E_RNA) where: Base-Base interactions energy: -413.345 where: short stacking energy: -186.602 Base-Backbone interact. energy: -1.138 local terms energy: -216.760924 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -741.659844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.659844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.859844 (E_RNA) where: Base-Base interactions energy: -439.284 where: short stacking energy: -181.212 Base-Backbone interact. energy: -0.196 local terms energy: -201.380242 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -737.321310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.321310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.521310 (E_RNA) where: Base-Base interactions energy: -443.922 where: short stacking energy: -173.635 Base-Backbone interact. energy: -1.767 local terms energy: -190.833059 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -650.778972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.778972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.378972 (E_RNA) where: Base-Base interactions energy: -359.712 where: short stacking energy: -137.387 Base-Backbone interact. energy: 0.008 local terms energy: -195.675201 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -574.409120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.409120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.009120 (E_RNA) where: Base-Base interactions energy: -312.096 where: short stacking energy: -139.433 Base-Backbone interact. energy: 2.514 local terms energy: -169.427230 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: -95.400 (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: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -554.574307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.574307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.774307 (E_RNA) where: Base-Base interactions energy: -293.876 where: short stacking energy: -121.459 Base-Backbone interact. energy: -0.562 local terms energy: -168.336364 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -438.273366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.273366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.873366 (E_RNA) where: Base-Base interactions energy: -236.294 where: short stacking energy: -106.124 Base-Backbone interact. energy: 0.893 local terms energy: -170.472583 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -863.151537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.151537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.151537 (E_RNA) where: Base-Base interactions energy: -525.911 where: short stacking energy: -205.296 Base-Backbone interact. energy: 0.119 local terms energy: -238.359518 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -60.673 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -789.115587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.115587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.115587 (E_RNA) where: Base-Base interactions energy: -476.497 where: short stacking energy: -179.721 Base-Backbone interact. energy: -1.488 local terms energy: -230.130641 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -881.644116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.644116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.844116 (E_RNA) where: Base-Base interactions energy: -531.919 where: short stacking energy: -219.206 Base-Backbone interact. energy: -1.154 local terms energy: -247.771036 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -68.161 Dist. restrs. and SS energy: -100.800 (S_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: 24 Temperature: 1.050000 Total energy: -767.587471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.587471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.587471 (E_RNA) where: Base-Base interactions energy: -458.073 where: short stacking energy: -197.623 Base-Backbone interact. energy: -0.584 local terms energy: -209.931211 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -53.135 Dist. restrs. and SS energy: -99.000 (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: 24 Temperature: 1.100000 Total energy: -727.068533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.068533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.268533 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -161.364 Base-Backbone interact. energy: -1.711 local terms energy: -204.562126 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -678.111125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.111125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.511125 (E_RNA) where: Base-Base interactions energy: -393.640 where: short stacking energy: -171.677 Base-Backbone interact. energy: -0.341 local terms energy: -190.529921 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -669.264630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.264630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.064630 (E_RNA) where: Base-Base interactions energy: -383.350 where: short stacking energy: -163.659 Base-Backbone interact. energy: 0.956 local terms energy: -189.670575 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -619.585606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.585606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.985606 (E_RNA) where: Base-Base interactions energy: -352.781 where: short stacking energy: -138.713 Base-Backbone interact. energy: -1.019 local terms energy: -172.185366 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: -93.600 (S_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: -520.727195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.727195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.327195 (E_RNA) where: Base-Base interactions energy: -265.994 where: short stacking energy: -113.942 Base-Backbone interact. energy: -0.511 local terms energy: -167.822013 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -426.563277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.563277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.563277 (E_RNA) where: Base-Base interactions energy: -232.696 where: short stacking energy: -104.333 Base-Backbone interact. energy: -2.092 local terms energy: -155.774749 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: -36.000 (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: 25 Temperature: 0.900000 Total energy: -883.243801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.243801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.443801 (E_RNA) where: Base-Base interactions energy: -543.972 where: short stacking energy: -216.928 Base-Backbone interact. energy: 1.497 local terms energy: -239.969415 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -60.978 Dist. restrs. and SS energy: -100.800 (S_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: -889.306507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.306507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.306507 (E_RNA) where: Base-Base interactions energy: -549.312 where: short stacking energy: -218.123 Base-Backbone interact. energy: -0.275 local terms energy: -240.719942 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -66.298 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -761.253202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.253202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.853202 (E_RNA) where: Base-Base interactions energy: -450.258 where: short stacking energy: -172.128 Base-Backbone interact. energy: -1.365 local terms energy: -232.229810 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: -77.400 (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: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -791.473340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.473340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.673340 (E_RNA) where: Base-Base interactions energy: -458.579 where: short stacking energy: -192.585 Base-Backbone interact. energy: -0.791 local terms energy: -231.303345 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -59.443 Dist. restrs. and SS energy: -100.800 (S_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: 25 Temperature: 1.100000 Total energy: -729.465097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.465097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.465097 (E_RNA) where: Base-Base interactions energy: -413.313 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.060 local terms energy: -217.091953 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -707.381662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.381662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.581662 (E_RNA) where: Base-Base interactions energy: -402.532 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.437 local terms energy: -212.612181 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -646.566837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.566837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.566837 (E_RNA) where: Base-Base interactions energy: -360.529 where: short stacking energy: -147.507 Base-Backbone interact. energy: -0.253 local terms energy: -186.785471 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -611.881080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.881080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.081080 (E_RNA) where: Base-Base interactions energy: -343.387 where: short stacking energy: -142.091 Base-Backbone interact. energy: 1.165 local terms energy: -177.859486 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: -91.800 (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: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -526.803886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.803886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.203886 (E_RNA) where: Base-Base interactions energy: -263.602 where: short stacking energy: -110.825 Base-Backbone interact. energy: 0.839 local terms energy: -170.440867 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -339.668115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.668115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.868115 (E_RNA) where: Base-Base interactions energy: -172.348 where: short stacking energy: -75.817 Base-Backbone interact. energy: -0.363 local terms energy: -138.156917 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: -28.800 (S_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: -926.542749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.542749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.742749 (E_RNA) where: Base-Base interactions energy: -566.718 where: short stacking energy: -244.319 Base-Backbone interact. energy: 0.689 local terms energy: -259.713764 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -81.248 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -845.831544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.831544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.031544 (E_RNA) where: Base-Base interactions energy: -510.022 where: short stacking energy: -213.781 Base-Backbone interact. energy: -1.256 local terms energy: -233.753252 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -61.222 Dist. restrs. and SS energy: -100.800 (S_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: 26 Temperature: 1.000000 Total energy: -798.761852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.761852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.761852 (E_RNA) where: Base-Base interactions energy: -476.260 where: short stacking energy: -209.891 Base-Backbone interact. energy: -0.713 local terms energy: -222.788238 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -63.907 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -726.258832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.258832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.058832 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -187.217 Base-Backbone interact. energy: -1.232 local terms energy: -220.275223 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -56.182 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -711.552468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.552468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.752468 (E_RNA) where: Base-Base interactions energy: -401.792 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.549 local terms energy: -208.411556 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -691.269762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.269762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.469762 (E_RNA) where: Base-Base interactions energy: -384.554 where: short stacking energy: -161.291 Base-Backbone interact. energy: -2.267 local terms energy: -203.648868 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: -100.800 (S_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: 26 Temperature: 1.200000 Total energy: -634.949368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.949368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.349368 (E_RNA) where: Base-Base interactions energy: -351.603 where: short stacking energy: -139.723 Base-Backbone interact. energy: 0.029 local terms energy: -189.776124 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -624.728301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.728301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.728301 (E_RNA) where: Base-Base interactions energy: -345.982 where: short stacking energy: -145.836 Base-Backbone interact. energy: 0.322 local terms energy: -180.068855 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -525.219769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.219769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.819769 (E_RNA) where: Base-Base interactions energy: -272.643 where: short stacking energy: -110.784 Base-Backbone interact. energy: -0.695 local terms energy: -156.481964 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -338.783411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.783411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.583411 (E_RNA) where: Base-Base interactions energy: -151.719 where: short stacking energy: -84.204 Base-Backbone interact. energy: -1.430 local terms energy: -142.434664 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: -43.200 (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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -938.586486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.586486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.786486 (E_RNA) where: Base-Base interactions energy: -571.839 where: short stacking energy: -244.444 Base-Backbone interact. energy: 1.296 local terms energy: -267.243714 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -74.467 Dist. restrs. and SS energy: -100.800 (S_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: 27 Temperature: 0.950000 Total energy: -834.677596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.677596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.477596 (E_RNA) where: Base-Base interactions energy: -495.589 where: short stacking energy: -205.990 Base-Backbone interact. energy: -0.044 local terms energy: -241.844368 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -59.536 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -824.158723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.158723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.358723 (E_RNA) where: Base-Base interactions energy: -479.164 where: short stacking energy: -198.921 Base-Backbone interact. energy: -2.740 local terms energy: -241.454255 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: -100.800 (S_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: -727.998796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.998796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.198796 (E_RNA) where: Base-Base interactions energy: -415.791 where: short stacking energy: -179.049 Base-Backbone interact. energy: -2.133 local terms energy: -227.274151 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: -82.800 (S_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: 27 Temperature: 1.100000 Total energy: -715.957390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.957390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.757390 (E_RNA) where: Base-Base interactions energy: -394.588 where: short stacking energy: -177.903 Base-Backbone interact. energy: -0.758 local terms energy: -223.410497 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -57.537 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -730.004813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.004813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.004813 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -182.760 Base-Backbone interact. energy: -0.221 local terms energy: -203.590434 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -58.949 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -729.323999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.323999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.523999 (E_RNA) where: Base-Base interactions energy: -410.985 where: short stacking energy: -182.633 Base-Backbone interact. energy: -2.088 local terms energy: -215.451450 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -636.505416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.505416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.505416 (E_RNA) where: Base-Base interactions energy: -333.103 where: short stacking energy: -135.909 Base-Backbone interact. energy: -1.099 local terms energy: -203.302847 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -563.431108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.431108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.231108 (E_RNA) where: Base-Base interactions energy: -327.408 where: short stacking energy: -119.925 Base-Backbone interact. energy: 1.317 local terms energy: -140.140221 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -399.370859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.370859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.570859 (E_RNA) where: Base-Base interactions energy: -176.916 where: short stacking energy: -80.517 Base-Backbone interact. energy: -1.059 local terms energy: -165.596322 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -942.031011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.031011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.231011 (E_RNA) where: Base-Base interactions energy: -574.245 where: short stacking energy: -237.960 Base-Backbone interact. energy: -2.371 local terms energy: -264.615261 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -76.749 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -829.495722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.495722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.695722 (E_RNA) where: Base-Base interactions energy: -474.567 where: short stacking energy: -196.122 Base-Backbone interact. energy: -0.623 local terms energy: -253.505491 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: -100.800 (S_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: 28 Temperature: 1.000000 Total energy: -823.220732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.220732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.220732 (E_RNA) where: Base-Base interactions energy: -496.377 where: short stacking energy: -202.669 Base-Backbone interact. energy: 0.092 local terms energy: -227.936447 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -716.022778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.022778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.022778 (E_RNA) where: Base-Base interactions energy: -412.560 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.344 local terms energy: -222.118934 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: -81.000 (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: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -787.191037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.191037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.191037 (E_RNA) where: Base-Base interactions energy: -460.223 where: short stacking energy: -198.364 Base-Backbone interact. energy: 1.410 local terms energy: -229.378302 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -56.307 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -704.051111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.051111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.051111 (E_RNA) where: Base-Base interactions energy: -392.950 where: short stacking energy: -168.856 Base-Backbone interact. energy: -1.871 local terms energy: -210.229857 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -53.609 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -739.730285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.730285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.130285 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -188.775 Base-Backbone interact. energy: 1.086 local terms energy: -227.778448 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -64.573 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -619.740029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.740029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.740029 (E_RNA) where: Base-Base interactions energy: -331.011 where: short stacking energy: -148.018 Base-Backbone interact. energy: -0.467 local terms energy: -189.261236 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -580.892186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.892186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.892186 (E_RNA) where: Base-Base interactions energy: -316.966 where: short stacking energy: -117.798 Base-Backbone interact. energy: -0.614 local terms energy: -164.312448 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -435.411784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.411784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.611784 (E_RNA) where: Base-Base interactions energy: -211.685 where: short stacking energy: -100.042 Base-Backbone interact. energy: 0.887 local terms energy: -168.813848 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: -55.800 (S_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: 29 Temperature: 0.900000 Total energy: -930.240668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.240668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.440668 (E_RNA) where: Base-Base interactions energy: -574.824 where: short stacking energy: -242.191 Base-Backbone interact. energy: -2.496 local terms energy: -252.120657 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -73.421 Dist. restrs. and SS energy: -100.800 (S_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: 29 Temperature: 0.950000 Total energy: -851.642505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.642505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.442505 (E_RNA) where: Base-Base interactions energy: -487.861 where: short stacking energy: -211.871 Base-Backbone interact. energy: -0.243 local terms energy: -266.338711 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -68.138 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -839.022872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.022872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.222872 (E_RNA) where: Base-Base interactions energy: -507.711 where: short stacking energy: -189.564 Base-Backbone interact. energy: -1.316 local terms energy: -229.195529 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -57.400 Dist. restrs. and SS energy: -100.800 (S_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: 29 Temperature: 1.050000 Total energy: -784.775592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.775592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.775592 (E_RNA) where: Base-Base interactions energy: -468.864 where: short stacking energy: -188.746 Base-Backbone interact. energy: -0.674 local terms energy: -216.238165 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -55.936 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -692.293583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.293583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.293583 (E_RNA) where: Base-Base interactions energy: -397.598 where: short stacking energy: -174.151 Base-Backbone interact. energy: -1.517 local terms energy: -212.177817 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: -81.000 (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: 29 Temperature: 1.150000 Total energy: -758.700288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.700288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.900288 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -177.591 Base-Backbone interact. energy: -0.560 local terms energy: -224.782226 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -54.608 Dist. restrs. and SS energy: -100.800 (S_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: 29 Temperature: 1.200000 Total energy: -693.849390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.849390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.049390 (E_RNA) where: Base-Base interactions energy: -404.678 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.766 local terms energy: -187.605663 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -594.892390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.892390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.892390 (E_RNA) where: Base-Base interactions energy: -320.775 where: short stacking energy: -125.507 Base-Backbone interact. energy: 4.943 local terms energy: -180.060636 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -582.543028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.543028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.943028 (E_RNA) where: Base-Base interactions energy: -300.882 where: short stacking energy: -139.560 Base-Backbone interact. energy: 0.036 local terms energy: -188.097793 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -428.756500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.756500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.956500 (E_RNA) where: Base-Base interactions energy: -204.852 where: short stacking energy: -101.561 Base-Backbone interact. energy: 0.517 local terms energy: -168.621495 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -942.116465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.116465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.316465 (E_RNA) where: Base-Base interactions energy: -583.745 where: short stacking energy: -231.137 Base-Backbone interact. energy: -0.696 local terms energy: -256.875536 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -72.379 Dist. restrs. and SS energy: -100.800 (S_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: 30 Temperature: 0.950000 Total energy: -887.903638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.903638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.103638 (E_RNA) where: Base-Base interactions energy: -515.334 where: short stacking energy: -212.707 Base-Backbone interact. energy: -0.828 local terms energy: -270.941380 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -68.651 Dist. restrs. and SS energy: -100.800 (S_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: 30 Temperature: 1.000000 Total energy: -828.724015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.724015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.524015 (E_RNA) where: Base-Base interactions energy: -489.703 where: short stacking energy: -201.338 Base-Backbone interact. energy: 2.807 local terms energy: -244.628092 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -798.754045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.754045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.754045 (E_RNA) where: Base-Base interactions energy: -466.224 where: short stacking energy: -191.347 Base-Backbone interact. energy: -0.542 local terms energy: -232.988019 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -60.182 Dist. restrs. and SS energy: -99.000 (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: 30 Temperature: 1.100000 Total energy: -807.464797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.464797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.664797 (E_RNA) where: Base-Base interactions energy: -480.392 where: short stacking energy: -215.055 Base-Backbone interact. energy: -0.319 local terms energy: -225.953737 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -70.919 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -647.986472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.986472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.986472 (E_RNA) where: Base-Base interactions energy: -364.210 where: short stacking energy: -147.327 Base-Backbone interact. energy: -1.651 local terms energy: -201.125112 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: -81.000 (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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -688.938171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.938171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.138171 (E_RNA) where: Base-Base interactions energy: -384.438 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.969 local terms energy: -202.731075 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -600.244853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.244853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.244853 (E_RNA) where: Base-Base interactions energy: -326.425 where: short stacking energy: -139.247 Base-Backbone interact. energy: 0.159 local terms energy: -174.979702 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -589.268713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.268713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.868713 (E_RNA) where: Base-Base interactions energy: -300.238 where: short stacking energy: -128.710 Base-Backbone interact. energy: -0.440 local terms energy: -193.191067 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -417.098869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.098869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.498869 (E_RNA) where: Base-Base interactions energy: -212.091 where: short stacking energy: -96.552 Base-Backbone interact. energy: -0.165 local terms energy: -147.243362 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -6.552 Dist. restrs. and SS energy: -57.600 (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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -932.920615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.920615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.520615 (E_RNA) where: Base-Base interactions energy: -579.396 where: short stacking energy: -231.804 Base-Backbone interact. energy: -1.296 local terms energy: -256.828639 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -75.243 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -831.192495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.192495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.392495 (E_RNA) where: Base-Base interactions energy: -493.466 where: short stacking energy: -199.718 Base-Backbone interact. energy: -1.550 local terms energy: -235.375632 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: -100.800 (S_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: 31 Temperature: 1.000000 Total energy: -867.025038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.025038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.225038 (E_RNA) where: Base-Base interactions energy: -511.540 where: short stacking energy: -200.107 Base-Backbone interact. energy: -0.391 local terms energy: -254.293676 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -63.103 Dist. restrs. and SS energy: -100.800 (S_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: 31 Temperature: 1.050000 Total energy: -832.387178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.387178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.387178 (E_RNA) where: Base-Base interactions energy: -477.450 where: short stacking energy: -211.754 Base-Backbone interact. energy: -0.109 local terms energy: -255.827997 where: bonds (distance) C4'-P energy: -56.328 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -64.792 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -775.517404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.517404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.717404 (E_RNA) where: Base-Base interactions energy: -460.372 where: short stacking energy: -209.448 Base-Backbone interact. energy: 1.715 local terms energy: -216.059848 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -56.979 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -739.597163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.597163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.797163 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -178.241 Base-Backbone interact. energy: 0.474 local terms energy: -215.210448 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: -100.800 (S_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: 31 Temperature: 1.200000 Total energy: -643.033499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.033499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.233499 (E_RNA) where: Base-Base interactions energy: -371.733 where: short stacking energy: -160.770 Base-Backbone interact. energy: -1.343 local terms energy: -196.157580 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -602.387962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.387962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.187962 (E_RNA) where: Base-Base interactions energy: -312.349 where: short stacking energy: -123.648 Base-Backbone interact. energy: -1.041 local terms energy: -191.797988 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -557.849686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.849686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.649686 (E_RNA) where: Base-Base interactions energy: -287.139 where: short stacking energy: -123.522 Base-Backbone interact. energy: -0.087 local terms energy: -173.424027 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -406.286470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.286470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.886470 (E_RNA) where: Base-Base interactions energy: -195.347 where: short stacking energy: -92.898 Base-Backbone interact. energy: -1.471 local terms energy: -150.068500 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -936.591874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.591874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.591874 (E_RNA) where: Base-Base interactions energy: -563.456 where: short stacking energy: -251.628 Base-Backbone interact. energy: -0.167 local terms energy: -273.969066 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -83.181 Dist. restrs. and SS energy: -99.000 (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: 32 Temperature: 0.950000 Total energy: -821.420176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.420176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.620176 (E_RNA) where: Base-Base interactions energy: -497.469 where: short stacking energy: -201.352 Base-Backbone interact. energy: -2.345 local terms energy: -220.806651 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -867.402965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.402965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.602965 (E_RNA) where: Base-Base interactions energy: -520.996 where: short stacking energy: -217.005 Base-Backbone interact. energy: -0.098 local terms energy: -245.509255 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -69.470 Dist. restrs. and SS energy: -100.800 (S_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: 32 Temperature: 1.050000 Total energy: -838.855073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.855073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.855073 (E_RNA) where: Base-Base interactions energy: -506.789 where: short stacking energy: -219.351 Base-Backbone interact. energy: -0.985 local terms energy: -232.080452 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -63.395 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -781.225511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.225511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.025511 (E_RNA) where: Base-Base interactions energy: -455.415 where: short stacking energy: -182.220 Base-Backbone interact. energy: -0.801 local terms energy: -227.810033 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -58.540 Dist. restrs. and SS energy: -97.200 (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: 32 Temperature: 1.150000 Total energy: -733.066613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.066613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.066613 (E_RNA) where: Base-Base interactions energy: -412.990 where: short stacking energy: -174.736 Base-Backbone interact. energy: 1.661 local terms energy: -222.738189 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -659.836376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.836376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.236376 (E_RNA) where: Base-Base interactions energy: -381.965 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.946 local terms energy: -201.325535 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -585.255395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.255395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.055395 (E_RNA) where: Base-Base interactions energy: -306.846 where: short stacking energy: -131.348 Base-Backbone interact. energy: -0.346 local terms energy: -180.862786 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -559.391768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.391768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.991768 (E_RNA) where: Base-Base interactions energy: -300.433 where: short stacking energy: -122.543 Base-Backbone interact. energy: 0.403 local terms energy: -163.961142 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -427.907602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.907602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.907602 (E_RNA) where: Base-Base interactions energy: -205.548 where: short stacking energy: -95.574 Base-Backbone interact. energy: 1.328 local terms energy: -169.688073 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -13.707 Dist. restrs. and SS energy: -54.000 (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: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -936.409289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.409289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.409289 (E_RNA) where: Base-Base interactions energy: -567.706 where: short stacking energy: -242.850 Base-Backbone interact. energy: 0.485 local terms energy: -270.187673 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -57.909 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -82.309 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -887.056363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.056363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.856363 (E_RNA) where: Base-Base interactions energy: -526.393 where: short stacking energy: -231.629 Base-Backbone interact. energy: -0.276 local terms energy: -263.187727 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -73.155 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -824.984750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.984750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.184750 (E_RNA) where: Base-Base interactions energy: -493.266 where: short stacking energy: -198.143 Base-Backbone interact. energy: -0.726 local terms energy: -230.192899 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -53.853 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -827.177841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.177841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.177841 (E_RNA) where: Base-Base interactions energy: -481.823 where: short stacking energy: -206.402 Base-Backbone interact. energy: 1.092 local terms energy: -247.447199 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -67.617 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -837.146053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.146053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.346053 (E_RNA) where: Base-Base interactions energy: -496.531 where: short stacking energy: -225.222 Base-Backbone interact. energy: -0.472 local terms energy: -239.343767 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -683.578938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.578938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.978938 (E_RNA) where: Base-Base interactions energy: -391.429 where: short stacking energy: -169.371 Base-Backbone interact. energy: 0.988 local terms energy: -217.538352 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -705.488239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.488239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.288239 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -173.840 Base-Backbone interact. energy: 1.394 local terms energy: -211.806405 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -566.563308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.563308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.563308 (E_RNA) where: Base-Base interactions energy: -282.218 where: short stacking energy: -110.259 Base-Backbone interact. energy: 3.594 local terms energy: -188.939193 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -559.721114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.721114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.721114 (E_RNA) where: Base-Base interactions energy: -282.984 where: short stacking energy: -107.856 Base-Backbone interact. energy: -0.691 local terms energy: -177.045297 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -422.679661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.679661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.879661 (E_RNA) where: Base-Base interactions energy: -203.153 where: short stacking energy: -85.725 Base-Backbone interact. energy: -1.406 local terms energy: -153.320693 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -14.540 Dist. restrs. and SS energy: -64.800 (S_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: 34 Temperature: 0.900000 Total energy: -936.697567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.697567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.497567 (E_RNA) where: Base-Base interactions energy: -564.185 where: short stacking energy: -241.491 Base-Backbone interact. energy: -0.042 local terms energy: -275.269927 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -85.189 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -882.802612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.802612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.002612 (E_RNA) where: Base-Base interactions energy: -540.282 where: short stacking energy: -229.650 Base-Backbone interact. energy: -0.553 local terms energy: -241.166985 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -74.691 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -864.856112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.856112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.456112 (E_RNA) where: Base-Base interactions energy: -516.786 where: short stacking energy: -224.828 Base-Backbone interact. energy: -0.212 local terms energy: -252.458216 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -65.570 Dist. restrs. and SS energy: -95.400 (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: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -818.145169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.145169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.345169 (E_RNA) where: Base-Base interactions energy: -486.753 where: short stacking energy: -196.332 Base-Backbone interact. energy: 0.762 local terms energy: -231.353662 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -59.457 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -830.875243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.875243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.675243 (E_RNA) where: Base-Base interactions energy: -502.254 where: short stacking energy: -208.846 Base-Backbone interact. energy: -0.731 local terms energy: -230.689940 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -61.933 Dist. restrs. and SS energy: -97.200 (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: 34 Temperature: 1.150000 Total energy: -679.347575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.347575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.747575 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -169.182 Base-Backbone interact. energy: -2.391 local terms energy: -197.379060 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -651.860500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.860500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.060500 (E_RNA) where: Base-Base interactions energy: -362.991 where: short stacking energy: -152.361 Base-Backbone interact. energy: -1.010 local terms energy: -187.059622 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -602.858620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.858620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.058620 (E_RNA) where: Base-Base interactions energy: -308.945 where: short stacking energy: -125.877 Base-Backbone interact. energy: -0.760 local terms energy: -192.354034 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -565.982122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.982122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.382122 (E_RNA) where: Base-Base interactions energy: -295.084 where: short stacking energy: -113.877 Base-Backbone interact. energy: 0.121 local terms energy: -177.418646 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -454.005477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.005477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.005477 (E_RNA) where: Base-Base interactions energy: -257.162 where: short stacking energy: -130.029 Base-Backbone interact. energy: -1.170 local terms energy: -141.673018 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: -54.000 (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: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -912.625018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.625018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.425018 (E_RNA) where: Base-Base interactions energy: -553.866 where: short stacking energy: -231.791 Base-Backbone interact. energy: -0.266 local terms energy: -261.293793 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -69.515 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -902.928334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.928334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.128334 (E_RNA) where: Base-Base interactions energy: -542.961 where: short stacking energy: -236.609 Base-Backbone interact. energy: -0.350 local terms energy: -258.817184 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -76.564 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -859.858346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.858346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.858346 (E_RNA) where: Base-Base interactions energy: -509.174 where: short stacking energy: -222.985 Base-Backbone interact. energy: 0.473 local terms energy: -252.157300 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -69.809 Dist. restrs. and SS energy: -99.000 (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: 35 Temperature: 1.050000 Total energy: -815.559533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.559533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.759533 (E_RNA) where: Base-Base interactions energy: -482.923 where: short stacking energy: -206.219 Base-Backbone interact. energy: -0.083 local terms energy: -231.753223 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -64.909 Dist. restrs. and SS energy: -100.800 (S_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: 35 Temperature: 1.100000 Total energy: -779.202751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.202751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.802751 (E_RNA) where: Base-Base interactions energy: -466.186 where: short stacking energy: -185.428 Base-Backbone interact. energy: 2.743 local terms energy: -220.360050 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -55.273 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -663.358472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.358472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.558472 (E_RNA) where: Base-Base interactions energy: -377.879 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.594 local terms energy: -184.086172 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: -100.800 (S_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: 35 Temperature: 1.200000 Total energy: -649.853350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.853350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.253350 (E_RNA) where: Base-Base interactions energy: -369.358 where: short stacking energy: -148.264 Base-Backbone interact. energy: -1.502 local terms energy: -203.393225 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -586.896585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.896585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.696585 (E_RNA) where: Base-Base interactions energy: -306.135 where: short stacking energy: -137.023 Base-Backbone interact. energy: -0.184 local terms energy: -183.377821 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -585.804665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.804665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.004665 (E_RNA) where: Base-Base interactions energy: -317.637 where: short stacking energy: -132.166 Base-Backbone interact. energy: -2.495 local terms energy: -164.873100 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -404.131162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.131162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.531162 (E_RNA) where: Base-Base interactions energy: -204.139 where: short stacking energy: -100.728 Base-Backbone interact. energy: -2.214 local terms energy: -140.177977 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: -57.600 (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: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -931.587041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.587041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.587041 (E_RNA) where: Base-Base interactions energy: -561.703 where: short stacking energy: -257.034 Base-Backbone interact. energy: -0.205 local terms energy: -270.679735 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -78.436 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -906.086605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.086605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.286605 (E_RNA) where: Base-Base interactions energy: -544.748 where: short stacking energy: -242.010 Base-Backbone interact. energy: -0.914 local terms energy: -259.624671 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -74.038 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -862.630568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.630568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.830568 (E_RNA) where: Base-Base interactions energy: -515.322 where: short stacking energy: -222.396 Base-Backbone interact. energy: -0.378 local terms energy: -246.130944 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: -100.800 (S_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: -776.092084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.092084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.692084 (E_RNA) where: Base-Base interactions energy: -462.980 where: short stacking energy: -197.355 Base-Backbone interact. energy: -2.271 local terms energy: -215.441120 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -55.710 Dist. restrs. and SS energy: -95.400 (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: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -776.794339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.794339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.794339 (E_RNA) where: Base-Base interactions energy: -453.446 where: short stacking energy: -187.762 Base-Backbone interact. energy: -0.779 local terms energy: -223.569405 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -733.952734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.952734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.152734 (E_RNA) where: Base-Base interactions energy: -408.494 where: short stacking energy: -182.932 Base-Backbone interact. energy: -0.740 local terms energy: -223.918297 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: -100.800 (S_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: 36 Temperature: 1.200000 Total energy: -645.572014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.572014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.372014 (E_RNA) where: Base-Base interactions energy: -368.925 where: short stacking energy: -151.463 Base-Backbone interact. energy: 2.798 local terms energy: -209.244468 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -608.810593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.810593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.010593 (E_RNA) where: Base-Base interactions energy: -317.115 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.328 local terms energy: -190.567420 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -568.040533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.040533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.240533 (E_RNA) where: Base-Base interactions energy: -297.122 where: short stacking energy: -138.829 Base-Backbone interact. energy: 0.313 local terms energy: -170.431457 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -471.193062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.193062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.193062 (E_RNA) where: Base-Base interactions energy: -236.686 where: short stacking energy: -101.331 Base-Backbone interact. energy: -0.424 local terms energy: -162.082809 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: -72.000 (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: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -932.906249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.906249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.906249 (E_RNA) where: Base-Base interactions energy: -573.413 where: short stacking energy: -258.077 Base-Backbone interact. energy: -0.456 local terms energy: -260.037001 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -78.883 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -908.754681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.754681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.954681 (E_RNA) where: Base-Base interactions energy: -535.623 where: short stacking energy: -237.374 Base-Backbone interact. energy: -0.403 local terms energy: -271.928050 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -75.947 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -846.602550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.602550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.802550 (E_RNA) where: Base-Base interactions energy: -484.126 where: short stacking energy: -197.278 Base-Backbone interact. energy: -1.424 local terms energy: -260.252802 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: -100.800 (S_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: -800.541140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.541140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.741140 (E_RNA) where: Base-Base interactions energy: -478.863 where: short stacking energy: -202.892 Base-Backbone interact. energy: -0.752 local terms energy: -220.126439 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -54.430 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -746.846537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.846537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.846537 (E_RNA) where: Base-Base interactions energy: -454.818 where: short stacking energy: -168.565 Base-Backbone interact. energy: 3.710 local terms energy: -196.738827 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -711.653091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.653091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.253091 (E_RNA) where: Base-Base interactions energy: -399.680 where: short stacking energy: -188.088 Base-Backbone interact. energy: -0.557 local terms energy: -216.016709 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: -95.400 (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: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -660.226129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.226129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.826129 (E_RNA) where: Base-Base interactions energy: -390.828 where: short stacking energy: -165.206 Base-Backbone interact. energy: -4.710 local terms energy: -196.288063 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -589.853035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.853035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.053035 (E_RNA) where: Base-Base interactions energy: -307.733 where: short stacking energy: -123.643 Base-Backbone interact. energy: -1.252 local terms energy: -180.068427 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -580.646988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.646988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.846988 (E_RNA) where: Base-Base interactions energy: -301.729 where: short stacking energy: -118.596 Base-Backbone interact. energy: -0.940 local terms energy: -177.178383 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -452.232770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.232770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.032770 (E_RNA) where: Base-Base interactions energy: -207.744 where: short stacking energy: -85.230 Base-Backbone interact. energy: -0.120 local terms energy: -165.169105 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -10.429 Dist. restrs. and SS energy: -79.200 (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: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -921.788238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.788238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.788238 (E_RNA) where: Base-Base interactions energy: -552.462 where: short stacking energy: -233.920 Base-Backbone interact. energy: 3.381 local terms energy: -273.707024 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -79.342 Dist. restrs. and SS energy: -99.000 (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: 38 Temperature: 0.950000 Total energy: -915.018346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.018346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.218346 (E_RNA) where: Base-Base interactions energy: -549.490 where: short stacking energy: -240.894 Base-Backbone interact. energy: -0.638 local terms energy: -264.090556 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -859.525168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.525168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.725168 (E_RNA) where: Base-Base interactions energy: -515.229 where: short stacking energy: -222.204 Base-Backbone interact. energy: -0.485 local terms energy: -243.011427 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -788.227115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.227115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.427115 (E_RNA) where: Base-Base interactions energy: -464.266 where: short stacking energy: -180.307 Base-Backbone interact. energy: -1.378 local terms energy: -221.783348 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -767.555942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.555942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.755942 (E_RNA) where: Base-Base interactions energy: -449.057 where: short stacking energy: -183.650 Base-Backbone interact. energy: -0.070 local terms energy: -217.629031 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -695.502221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.502221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.502221 (E_RNA) where: Base-Base interactions energy: -385.141 where: short stacking energy: -160.586 Base-Backbone interact. energy: 0.661 local terms energy: -212.022453 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -654.614352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.614352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.214352 (E_RNA) where: Base-Base interactions energy: -381.930 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.870 local terms energy: -203.414766 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -616.092878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.092878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.292878 (E_RNA) where: Base-Base interactions energy: -331.955 where: short stacking energy: -145.235 Base-Backbone interact. energy: 2.048 local terms energy: -185.385661 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -568.906026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.906026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.106026 (E_RNA) where: Base-Base interactions energy: -301.858 where: short stacking energy: -131.843 Base-Backbone interact. energy: -1.061 local terms energy: -165.186977 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -528.035762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.035762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.235762 (E_RNA) where: Base-Base interactions energy: -271.637 where: short stacking energy: -107.035 Base-Backbone interact. energy: -1.600 local terms energy: -153.998702 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -925.931205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.931205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.131205 (E_RNA) where: Base-Base interactions energy: -555.408 where: short stacking energy: -224.252 Base-Backbone interact. energy: -0.759 local terms energy: -268.964891 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -80.204 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -877.742624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.742624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.942624 (E_RNA) where: Base-Base interactions energy: -533.591 where: short stacking energy: -232.717 Base-Backbone interact. energy: -0.474 local terms energy: -242.878106 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: -100.800 (S_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: 39 Temperature: 1.000000 Total energy: -883.471493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.471493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.671493 (E_RNA) where: Base-Base interactions energy: -526.215 where: short stacking energy: -221.804 Base-Backbone interact. energy: -0.284 local terms energy: -256.172582 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -70.356 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -770.699713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.699713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.899713 (E_RNA) where: Base-Base interactions energy: -448.988 where: short stacking energy: -174.377 Base-Backbone interact. energy: -1.358 local terms energy: -219.552885 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: -100.800 (S_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: 39 Temperature: 1.100000 Total energy: -757.435965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.435965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.635965 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -182.189 Base-Backbone interact. energy: -0.319 local terms energy: -235.423071 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -57.881 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -699.477786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.477786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.677786 (E_RNA) where: Base-Base interactions energy: -412.643 where: short stacking energy: -185.799 Base-Backbone interact. energy: -1.394 local terms energy: -211.640295 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -677.099453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.099453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.899453 (E_RNA) where: Base-Base interactions energy: -374.332 where: short stacking energy: -163.645 Base-Backbone interact. energy: 0.187 local terms energy: -205.755001 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -598.094855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.094855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.094855 (E_RNA) where: Base-Base interactions energy: -304.991 where: short stacking energy: -132.821 Base-Backbone interact. energy: 1.518 local terms energy: -195.622093 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -579.022715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.022715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.622715 (E_RNA) where: Base-Base interactions energy: -292.640 where: short stacking energy: -126.145 Base-Backbone interact. energy: -0.858 local terms energy: -190.124786 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -601.827138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.827138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.027138 (E_RNA) where: Base-Base interactions energy: -298.267 where: short stacking energy: -132.111 Base-Backbone interact. energy: -0.532 local terms energy: -202.228466 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -942.829564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.829564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.029564 (E_RNA) where: Base-Base interactions energy: -560.215 where: short stacking energy: -241.318 Base-Backbone interact. energy: -0.623 local terms energy: -281.191314 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -82.825 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -877.500041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.500041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.300041 (E_RNA) where: Base-Base interactions energy: -540.901 where: short stacking energy: -225.831 Base-Backbone interact. energy: -1.676 local terms energy: -237.722395 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -64.079 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -879.734238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.734238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.934238 (E_RNA) where: Base-Base interactions energy: -535.283 where: short stacking energy: -225.755 Base-Backbone interact. energy: -0.596 local terms energy: -243.054996 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -68.746 Dist. restrs. and SS energy: -100.800 (S_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: 40 Temperature: 1.050000 Total energy: -802.322107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.322107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.122107 (E_RNA) where: Base-Base interactions energy: -479.446 where: short stacking energy: -195.426 Base-Backbone interact. energy: 0.001 local terms energy: -225.676974 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -767.050001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.050001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.050001 (E_RNA) where: Base-Base interactions energy: -439.930 where: short stacking energy: -190.747 Base-Backbone interact. energy: 2.337 local terms energy: -230.456783 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -56.356 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -710.029522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.029522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.629522 (E_RNA) where: Base-Base interactions energy: -415.821 where: short stacking energy: -180.244 Base-Backbone interact. energy: -2.681 local terms energy: -214.127984 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: -77.400 (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: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -693.877204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.877204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.877204 (E_RNA) where: Base-Base interactions energy: -387.001 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.943 local terms energy: -206.933193 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -581.301254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.301254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.501254 (E_RNA) where: Base-Base interactions energy: -298.040 where: short stacking energy: -127.881 Base-Backbone interact. energy: 3.824 local terms energy: -186.284660 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -640.049828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.049828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.049828 (E_RNA) where: Base-Base interactions energy: -349.224 where: short stacking energy: -152.771 Base-Backbone interact. energy: 0.116 local terms energy: -191.941883 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -590.691865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.691865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.691865 (E_RNA) where: Base-Base interactions energy: -313.058 where: short stacking energy: -138.992 Base-Backbone interact. energy: -0.259 local terms energy: -178.374742 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -939.447845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.447845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.647845 (E_RNA) where: Base-Base interactions energy: -567.408 where: short stacking energy: -241.652 Base-Backbone interact. energy: -0.037 local terms energy: -271.202802 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -81.781 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -897.635263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.635263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.835263 (E_RNA) where: Base-Base interactions energy: -541.857 where: short stacking energy: -227.181 Base-Backbone interact. energy: 0.763 local terms energy: -255.741828 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -67.501 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -891.458591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.458591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.658591 (E_RNA) where: Base-Base interactions energy: -534.969 where: short stacking energy: -236.049 Base-Backbone interact. energy: -0.441 local terms energy: -255.247985 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -53.955 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -68.615 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -794.155818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.155818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.155818 (E_RNA) where: Base-Base interactions energy: -459.001 where: short stacking energy: -201.148 Base-Backbone interact. energy: 0.944 local terms energy: -237.099092 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -59.051 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -753.040360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.040360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.240360 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -176.446 Base-Backbone interact. energy: 5.984 local terms energy: -215.701650 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -700.973267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.973267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.173267 (E_RNA) where: Base-Base interactions energy: -425.962 where: short stacking energy: -174.454 Base-Backbone interact. energy: -1.544 local terms energy: -199.667176 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: -73.800 (S_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: 41 Temperature: 1.200000 Total energy: -671.284404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.284404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.084404 (E_RNA) where: Base-Base interactions energy: -388.654 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.283 local terms energy: -185.147830 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -629.620956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.620956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.620956 (E_RNA) where: Base-Base interactions energy: -328.671 where: short stacking energy: -146.550 Base-Backbone interact. energy: -0.191 local terms energy: -201.758717 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -592.862950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.862950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.262950 (E_RNA) where: Base-Base interactions energy: -323.259 where: short stacking energy: -146.652 Base-Backbone interact. energy: -0.372 local terms energy: -175.631844 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -607.222749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.222749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.222749 (E_RNA) where: Base-Base interactions energy: -341.170 where: short stacking energy: -124.012 Base-Backbone interact. energy: -0.560 local terms energy: -166.493164 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -919.849170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.849170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.849170 (E_RNA) where: Base-Base interactions energy: -553.702 where: short stacking energy: -233.927 Base-Backbone interact. energy: -0.991 local terms energy: -266.155293 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -76.675 Dist. restrs. and SS energy: -99.000 (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: 42 Temperature: 0.950000 Total energy: -911.456117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.456117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.656117 (E_RNA) where: Base-Base interactions energy: -555.444 where: short stacking energy: -244.474 Base-Backbone interact. energy: -0.137 local terms energy: -255.075005 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -75.437 Dist. restrs. and SS energy: -100.800 (S_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: 42 Temperature: 1.000000 Total energy: -895.614116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.614116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.614116 (E_RNA) where: Base-Base interactions energy: -545.731 where: short stacking energy: -229.786 Base-Backbone interact. energy: 0.743 local terms energy: -251.625825 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -71.418 Dist. restrs. and SS energy: -99.000 (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: 42 Temperature: 1.050000 Total energy: -778.470113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.470113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.270113 (E_RNA) where: Base-Base interactions energy: -460.643 where: short stacking energy: -187.158 Base-Backbone interact. energy: -0.390 local terms energy: -220.236902 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -745.311954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.311954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.311954 (E_RNA) where: Base-Base interactions energy: -423.572 where: short stacking energy: -169.247 Base-Backbone interact. energy: 0.720 local terms energy: -223.459732 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -717.977912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.977912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.777912 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -168.397 Base-Backbone interact. energy: -1.200 local terms energy: -217.298365 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -704.130433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.130433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.130433 (E_RNA) where: Base-Base interactions energy: -410.630 where: short stacking energy: -195.276 Base-Backbone interact. energy: 0.600 local terms energy: -195.099984 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -626.865765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.865765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.665765 (E_RNA) where: Base-Base interactions energy: -344.346 where: short stacking energy: -145.092 Base-Backbone interact. energy: -0.329 local terms energy: -184.990495 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: -97.200 (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: 42 Temperature: 1.300000 Total energy: -582.539513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.539513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.339513 (E_RNA) where: Base-Base interactions energy: -313.877 where: short stacking energy: -139.723 Base-Backbone interact. energy: 0.258 local terms energy: -171.720700 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -562.635748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.635748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.235748 (E_RNA) where: Base-Base interactions energy: -294.928 where: short stacking energy: -120.687 Base-Backbone interact. energy: -1.126 local terms energy: -171.181880 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -20.681 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -933.204130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.204130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.204130 (E_RNA) where: Base-Base interactions energy: -560.617 where: short stacking energy: -236.380 Base-Backbone interact. energy: -1.559 local terms energy: -272.028400 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -40.657 tors. eta vs tors. theta energy: -77.885 Dist. restrs. and SS energy: -99.000 (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: 43 Temperature: 0.950000 Total energy: -907.177008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.177008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.377008 (E_RNA) where: Base-Base interactions energy: -535.177 where: short stacking energy: -221.434 Base-Backbone interact. energy: 0.890 local terms energy: -272.090664 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -77.495 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -886.868977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.868977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.868977 (E_RNA) where: Base-Base interactions energy: -526.504 where: short stacking energy: -229.001 Base-Backbone interact. energy: -0.577 local terms energy: -260.788101 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -75.901 Dist. restrs. and SS energy: -99.000 (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: 43 Temperature: 1.050000 Total energy: -775.851830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.851830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.851830 (E_RNA) where: Base-Base interactions energy: -451.475 where: short stacking energy: -192.738 Base-Backbone interact. energy: -0.873 local terms energy: -224.504439 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -59.774 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -748.146901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.146901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.346901 (E_RNA) where: Base-Base interactions energy: -436.736 where: short stacking energy: -180.582 Base-Backbone interact. energy: 1.229 local terms energy: -211.839966 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -713.811012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.811012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.011012 (E_RNA) where: Base-Base interactions energy: -401.224 where: short stacking energy: -174.962 Base-Backbone interact. energy: -0.387 local terms energy: -211.399768 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -664.882676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.882676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.682676 (E_RNA) where: Base-Base interactions energy: -396.751 where: short stacking energy: -166.590 Base-Backbone interact. energy: 4.669 local terms energy: -202.600836 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -646.055858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.055858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.855858 (E_RNA) where: Base-Base interactions energy: -352.922 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.800 local terms energy: -195.133276 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: -97.200 (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: 43 Temperature: 1.300000 Total energy: -609.725717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.725717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.725717 (E_RNA) where: Base-Base interactions energy: -337.216 where: short stacking energy: -152.811 Base-Backbone interact. energy: 0.618 local terms energy: -174.128069 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: -99.000 (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: 43 Temperature: 1.350000 Total energy: -574.311237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.311237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.311237 (E_RNA) where: Base-Base interactions energy: -307.543 where: short stacking energy: -124.123 Base-Backbone interact. energy: 0.065 local terms energy: -167.833204 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -926.671336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.671336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.871336 (E_RNA) where: Base-Base interactions energy: -553.444 where: short stacking energy: -245.950 Base-Backbone interact. energy: -0.260 local terms energy: -272.167386 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -78.547 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -905.739892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.739892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.939892 (E_RNA) where: Base-Base interactions energy: -544.218 where: short stacking energy: -234.872 Base-Backbone interact. energy: 0.979 local terms energy: -261.700984 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -73.707 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -874.296028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.296028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.496028 (E_RNA) where: Base-Base interactions energy: -513.378 where: short stacking energy: -221.062 Base-Backbone interact. energy: -0.596 local terms energy: -259.521889 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -76.315 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -782.475841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.475841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.675841 (E_RNA) where: Base-Base interactions energy: -449.630 where: short stacking energy: -192.787 Base-Backbone interact. energy: 0.531 local terms energy: -232.576607 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -763.037996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.037996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.237996 (E_RNA) where: Base-Base interactions energy: -422.682 where: short stacking energy: -197.156 Base-Backbone interact. energy: -1.578 local terms energy: -237.977910 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -43.124 tors. eta vs tors. theta energy: -57.287 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -712.718812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.718812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.718812 (E_RNA) where: Base-Base interactions energy: -390.395 where: short stacking energy: -143.147 Base-Backbone interact. energy: -1.989 local terms energy: -221.335046 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -652.356815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.356815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.356815 (E_RNA) where: Base-Base interactions energy: -399.768 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.788 local terms energy: -179.800571 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: -72.000 (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: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -619.941122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.941122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.941122 (E_RNA) where: Base-Base interactions energy: -334.241 where: short stacking energy: -136.459 Base-Backbone interact. energy: 2.095 local terms energy: -188.794895 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -593.241235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.241235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.241235 (E_RNA) where: Base-Base interactions energy: -330.518 where: short stacking energy: -133.010 Base-Backbone interact. energy: -1.598 local terms energy: -162.124731 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -583.950399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.150399 (E_RNA) where: Base-Base interactions energy: -291.396 where: short stacking energy: -115.029 Base-Backbone interact. energy: -0.306 local terms energy: -191.448204 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: -100.800 (S_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: 45 Temperature: 0.900000 Total energy: -907.749411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.749411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.749411 (E_RNA) where: Base-Base interactions energy: -539.073 where: short stacking energy: -230.794 Base-Backbone interact. energy: 2.095 local terms energy: -271.771274 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -72.335 Dist. restrs. and SS energy: -99.000 (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: 45 Temperature: 0.950000 Total energy: -908.716086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.716086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.916086 (E_RNA) where: Base-Base interactions energy: -535.965 where: short stacking energy: -229.197 Base-Backbone interact. energy: -0.573 local terms energy: -271.378052 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -78.738 Dist. restrs. and SS energy: -100.800 (S_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: 45 Temperature: 1.000000 Total energy: -892.710694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.710694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.710694 (E_RNA) where: Base-Base interactions energy: -530.874 where: short stacking energy: -232.740 Base-Backbone interact. energy: -0.633 local terms energy: -262.204587 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -74.539 Dist. restrs. and SS energy: -99.000 (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: 45 Temperature: 1.050000 Total energy: -779.251658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.251658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.451658 (E_RNA) where: Base-Base interactions energy: -446.816 where: short stacking energy: -189.895 Base-Backbone interact. energy: -0.709 local terms energy: -230.926275 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -52.911 Dist. restrs. and SS energy: -100.800 (S_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: 45 Temperature: 1.100000 Total energy: -802.028479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.028479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.628479 (E_RNA) where: Base-Base interactions energy: -452.626 where: short stacking energy: -181.100 Base-Backbone interact. energy: -0.422 local terms energy: -253.580393 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -65.657 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -706.576888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.576888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.776888 (E_RNA) where: Base-Base interactions energy: -402.506 where: short stacking energy: -176.600 Base-Backbone interact. energy: -0.158 local terms energy: -203.112531 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -643.514204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.514204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.514204 (E_RNA) where: Base-Base interactions energy: -387.282 where: short stacking energy: -163.664 Base-Backbone interact. energy: 0.013 local terms energy: -184.245671 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: -72.000 (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: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -575.068952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.068952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.268952 (E_RNA) where: Base-Base interactions energy: -288.059 where: short stacking energy: -128.264 Base-Backbone interact. energy: 3.569 local terms energy: -189.778646 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -632.007947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.007947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.007947 (E_RNA) where: Base-Base interactions energy: -358.294 where: short stacking energy: -163.653 Base-Backbone interact. energy: 0.116 local terms energy: -174.829986 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -573.703973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.703973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.903973 (E_RNA) where: Base-Base interactions energy: -288.121 where: short stacking energy: -129.705 Base-Backbone interact. energy: 1.214 local terms energy: -185.997049 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: -100.800 (S_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: 46 Temperature: 0.900000 Total energy: -916.746327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.746327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.546327 (E_RNA) where: Base-Base interactions energy: -552.906 where: short stacking energy: -237.278 Base-Backbone interact. energy: -0.597 local terms energy: -266.043445 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -75.596 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -928.443971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.443971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.643971 (E_RNA) where: Base-Base interactions energy: -563.913 where: short stacking energy: -242.869 Base-Backbone interact. energy: -0.483 local terms energy: -263.247377 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -81.332 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -881.834577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.834577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.034577 (E_RNA) where: Base-Base interactions energy: -530.311 where: short stacking energy: -220.335 Base-Backbone interact. energy: -0.212 local terms energy: -250.511074 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -72.561 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -797.368042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.368042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.968042 (E_RNA) where: Base-Base interactions energy: -475.674 where: short stacking energy: -188.867 Base-Backbone interact. energy: -1.188 local terms energy: -225.105528 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -60.298 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -814.043070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.043070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.243070 (E_RNA) where: Base-Base interactions energy: -478.087 where: short stacking energy: -202.280 Base-Backbone interact. energy: -1.736 local terms energy: -233.419482 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -721.494839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.494839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.294839 (E_RNA) where: Base-Base interactions energy: -407.660 where: short stacking energy: -173.421 Base-Backbone interact. energy: 1.142 local terms energy: -217.775937 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -53.619 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -610.259480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.259480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.459480 (E_RNA) where: Base-Base interactions energy: -305.428 where: short stacking energy: -135.186 Base-Backbone interact. energy: -0.934 local terms energy: -203.097443 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -599.567232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.567232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.367232 (E_RNA) where: Base-Base interactions energy: -352.740 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.363 local terms energy: -176.264413 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: -70.200 (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: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -622.368609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.368609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.568609 (E_RNA) where: Base-Base interactions energy: -324.399 where: short stacking energy: -137.631 Base-Backbone interact. energy: -0.315 local terms energy: -196.855129 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -558.804241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.804241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.604241 (E_RNA) where: Base-Base interactions energy: -297.350 where: short stacking energy: -126.460 Base-Backbone interact. energy: -0.763 local terms energy: -163.491086 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -926.213348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.213348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.413348 (E_RNA) where: Base-Base interactions energy: -560.834 where: short stacking energy: -242.695 Base-Backbone interact. energy: 0.017 local terms energy: -264.596663 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -74.782 Dist. restrs. and SS energy: -100.800 (S_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: 47 Temperature: 0.950000 Total energy: -932.055436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.055436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.055436 (E_RNA) where: Base-Base interactions energy: -558.744 where: short stacking energy: -226.684 Base-Backbone interact. energy: -0.675 local terms energy: -273.636967 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -56.215 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -83.099 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -898.617196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.617196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.417196 (E_RNA) where: Base-Base interactions energy: -546.228 where: short stacking energy: -234.661 Base-Backbone interact. energy: -0.379 local terms energy: -254.809868 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -80.944 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -868.490056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.490056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.490056 (E_RNA) where: Base-Base interactions energy: -524.559 where: short stacking energy: -219.845 Base-Backbone interact. energy: -0.221 local terms energy: -244.710778 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -70.705 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -781.650924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.650924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.850924 (E_RNA) where: Base-Base interactions energy: -449.159 where: short stacking energy: -194.524 Base-Backbone interact. energy: -1.696 local terms energy: -229.995344 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -728.298534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.298534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.098534 (E_RNA) where: Base-Base interactions energy: -390.351 where: short stacking energy: -167.832 Base-Backbone interact. energy: 0.533 local terms energy: -241.280782 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -57.465 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -661.333486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.333486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.933486 (E_RNA) where: Base-Base interactions energy: -368.347 where: short stacking energy: -150.654 Base-Backbone interact. energy: -0.420 local terms energy: -197.165579 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -655.660825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.660825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.460825 (E_RNA) where: Base-Base interactions energy: -349.311 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.518 local terms energy: -208.632565 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -601.653413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.653413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.653413 (E_RNA) where: Base-Base interactions energy: -349.376 where: short stacking energy: -130.902 Base-Backbone interact. energy: -0.725 local terms energy: -179.552613 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: -72.000 (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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -574.338855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.338855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.138855 (E_RNA) where: Base-Base interactions energy: -314.480 where: short stacking energy: -125.864 Base-Backbone interact. energy: -0.081 local terms energy: -162.577004 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -919.293311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.293311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.493311 (E_RNA) where: Base-Base interactions energy: -548.983 where: short stacking energy: -238.513 Base-Backbone interact. energy: -0.148 local terms energy: -269.362018 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -79.986 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -930.329482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.329482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.529482 (E_RNA) where: Base-Base interactions energy: -559.078 where: short stacking energy: -246.662 Base-Backbone interact. energy: -0.497 local terms energy: -269.955266 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -81.128 Dist. restrs. and SS energy: -100.800 (S_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: 48 Temperature: 1.000000 Total energy: -889.771178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.771178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.571178 (E_RNA) where: Base-Base interactions energy: -551.284 where: short stacking energy: -233.019 Base-Backbone interact. energy: -0.525 local terms energy: -240.761606 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -70.409 Dist. restrs. and SS energy: -97.200 (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: 48 Temperature: 1.050000 Total energy: -858.940611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.940611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.140611 (E_RNA) where: Base-Base interactions energy: -520.460 where: short stacking energy: -226.592 Base-Backbone interact. energy: -0.625 local terms energy: -237.055681 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -70.890 Dist. restrs. and SS energy: -100.800 (S_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: 48 Temperature: 1.100000 Total energy: -743.120142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.120142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.920142 (E_RNA) where: Base-Base interactions energy: -433.559 where: short stacking energy: -188.839 Base-Backbone interact. energy: -1.531 local terms energy: -210.830351 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -759.839882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.839882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.639882 (E_RNA) where: Base-Base interactions energy: -440.759 where: short stacking energy: -190.140 Base-Backbone interact. energy: -0.587 local terms energy: -221.294259 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -59.821 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -653.526474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.526474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.126474 (E_RNA) where: Base-Base interactions energy: -356.822 where: short stacking energy: -150.418 Base-Backbone interact. energy: -0.705 local terms energy: -200.598825 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -645.930955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.930955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.730955 (E_RNA) where: Base-Base interactions energy: -347.069 where: short stacking energy: -162.996 Base-Backbone interact. energy: -1.076 local terms energy: -200.586006 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: -97.200 (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: 48 Temperature: 1.300000 Total energy: -588.121601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.121601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.721601 (E_RNA) where: Base-Base interactions energy: -309.955 where: short stacking energy: -136.291 Base-Backbone interact. energy: -1.513 local terms energy: -181.253737 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -564.259660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.259660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.659660 (E_RNA) where: Base-Base interactions energy: -314.629 where: short stacking energy: -120.665 Base-Backbone interact. energy: -1.565 local terms energy: -181.465801 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: -66.600 (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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -934.693929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.693929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.893929 (E_RNA) where: Base-Base interactions energy: -570.226 where: short stacking energy: -235.935 Base-Backbone interact. energy: -0.505 local terms energy: -263.162812 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -44.391 tors. eta vs tors. theta energy: -81.748 Dist. restrs. and SS energy: -100.800 (S_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: 49 Temperature: 0.950000 Total energy: -911.518542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.518542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.518542 (E_RNA) where: Base-Base interactions energy: -544.371 where: short stacking energy: -235.606 Base-Backbone interact. energy: 1.271 local terms energy: -269.418884 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -71.484 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -888.636699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.636699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.636699 (E_RNA) where: Base-Base interactions energy: -534.220 where: short stacking energy: -234.755 Base-Backbone interact. energy: -0.747 local terms energy: -254.669570 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -75.813 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -860.005830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.005830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.805830 (E_RNA) where: Base-Base interactions energy: -519.933 where: short stacking energy: -230.783 Base-Backbone interact. energy: -1.563 local terms energy: -241.310463 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -66.249 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -732.686755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.686755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.686755 (E_RNA) where: Base-Base interactions energy: -411.811 where: short stacking energy: -190.866 Base-Backbone interact. energy: 0.184 local terms energy: -222.059121 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -732.316590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.316590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.316590 (E_RNA) where: Base-Base interactions energy: -423.955 where: short stacking energy: -176.629 Base-Backbone interact. energy: -0.517 local terms energy: -208.844921 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -671.663200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.663200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.663200 (E_RNA) where: Base-Base interactions energy: -378.328 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.299 local terms energy: -194.035704 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -642.011715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.011715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.211715 (E_RNA) where: Base-Base interactions energy: -346.904 where: short stacking energy: -141.224 Base-Backbone interact. energy: -0.489 local terms energy: -193.819127 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -612.207670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.207670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.007670 (E_RNA) where: Base-Base interactions energy: -322.011 where: short stacking energy: -130.114 Base-Backbone interact. energy: -0.809 local terms energy: -192.188581 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -571.444797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.444797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.244797 (E_RNA) where: Base-Base interactions energy: -321.305 where: short stacking energy: -142.231 Base-Backbone interact. energy: 0.250 local terms energy: -180.189562 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: -70.200 (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: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -939.088885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.088885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.288885 (E_RNA) where: Base-Base interactions energy: -562.328 where: short stacking energy: -250.802 Base-Backbone interact. energy: -0.143 local terms energy: -275.818676 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -85.528 Dist. restrs. and SS energy: -100.800 (S_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: 50 Temperature: 0.950000 Total energy: -919.822285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.822285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.022285 (E_RNA) where: Base-Base interactions energy: -555.426 where: short stacking energy: -248.105 Base-Backbone interact. energy: -0.039 local terms energy: -263.556781 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -80.717 Dist. restrs. and SS energy: -100.800 (S_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: 50 Temperature: 1.000000 Total energy: -891.353476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.353476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.953476 (E_RNA) where: Base-Base interactions energy: -541.249 where: short stacking energy: -232.352 Base-Backbone interact. energy: -0.513 local terms energy: -254.190945 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -69.885 Dist. restrs. and SS energy: -95.400 (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: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -881.673355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.673355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.673355 (E_RNA) where: Base-Base interactions energy: -523.442 where: short stacking energy: -227.504 Base-Backbone interact. energy: -0.655 local terms energy: -258.576333 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -70.702 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -778.840354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.840354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.040354 (E_RNA) where: Base-Base interactions energy: -452.909 where: short stacking energy: -181.480 Base-Backbone interact. energy: -0.540 local terms energy: -224.591716 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -728.409327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.409327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.409327 (E_RNA) where: Base-Base interactions energy: -411.415 where: short stacking energy: -177.626 Base-Backbone interact. energy: -0.640 local terms energy: -217.354431 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -671.118560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.118560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.118560 (E_RNA) where: Base-Base interactions energy: -366.124 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.189 local terms energy: -205.805479 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -637.845644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.845644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.045644 (E_RNA) where: Base-Base interactions energy: -331.629 where: short stacking energy: -148.341 Base-Backbone interact. energy: 0.327 local terms energy: -205.743282 where: bonds (distance) C4'-P energy: -53.898 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -607.555187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.555187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.355187 (E_RNA) where: Base-Base interactions energy: -333.045 where: short stacking energy: -147.498 Base-Backbone interact. energy: 0.501 local terms energy: -177.811628 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -524.316331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.316331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.116331 (E_RNA) where: Base-Base interactions energy: -289.170 where: short stacking energy: -127.925 Base-Backbone interact. energy: 1.006 local terms energy: -165.952684 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: -70.200 (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: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -930.884861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.884861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.084861 (E_RNA) where: Base-Base interactions energy: -560.941 where: short stacking energy: -237.938 Base-Backbone interact. energy: -0.098 local terms energy: -269.046204 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -53.902 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -79.434 Dist. restrs. and SS energy: -100.800 (S_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: 51 Temperature: 0.950000 Total energy: -913.428023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.428023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.428023 (E_RNA) where: Base-Base interactions energy: -554.879 where: short stacking energy: -242.748 Base-Backbone interact. energy: -0.889 local terms energy: -258.660302 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -82.952 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -912.546673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.546673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.746673 (E_RNA) where: Base-Base interactions energy: -553.236 where: short stacking energy: -236.836 Base-Backbone interact. energy: -0.886 local terms energy: -257.624926 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -74.930 Dist. restrs. and SS energy: -100.800 (S_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: 51 Temperature: 1.050000 Total energy: -864.586296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.586296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.786296 (E_RNA) where: Base-Base interactions energy: -517.881 where: short stacking energy: -223.893 Base-Backbone interact. energy: 0.234 local terms energy: -246.139208 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -72.386 Dist. restrs. and SS energy: -100.800 (S_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: 51 Temperature: 1.100000 Total energy: -756.191967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.191967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.191967 (E_RNA) where: Base-Base interactions energy: -444.856 where: short stacking energy: -190.233 Base-Backbone interact. energy: -1.605 local terms energy: -210.731038 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -60.304 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -731.738689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.738689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.538689 (E_RNA) where: Base-Base interactions energy: -408.580 where: short stacking energy: -182.221 Base-Backbone interact. energy: -0.572 local terms energy: -225.386251 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -54.753 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -666.016258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.016258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.816258 (E_RNA) where: Base-Base interactions energy: -339.867 where: short stacking energy: -154.754 Base-Backbone interact. energy: -1.977 local terms energy: -226.972486 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -58.247 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -629.930489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.930489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.130489 (E_RNA) where: Base-Base interactions energy: -346.049 where: short stacking energy: -150.130 Base-Backbone interact. energy: -0.385 local terms energy: -182.696849 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -583.223790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.223790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.023790 (E_RNA) where: Base-Base interactions energy: -311.500 where: short stacking energy: -116.009 Base-Backbone interact. energy: -2.009 local terms energy: -172.515023 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -477.107661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.107661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.707661 (E_RNA) where: Base-Base interactions energy: -240.378 where: short stacking energy: -106.754 Base-Backbone interact. energy: -0.238 local terms energy: -168.090992 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -930.792230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.792230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.992230 (E_RNA) where: Base-Base interactions energy: -557.001 where: short stacking energy: -257.227 Base-Backbone interact. energy: -0.373 local terms energy: -272.618369 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -81.535 Dist. restrs. and SS energy: -100.800 (S_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: -908.679025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.679025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.879025 (E_RNA) where: Base-Base interactions energy: -551.669 where: short stacking energy: -236.460 Base-Backbone interact. energy: -1.037 local terms energy: -255.172839 where: bonds (distance) C4'-P energy: -51.346 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -73.139 Dist. restrs. and SS energy: -100.800 (S_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: -878.110863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.110863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.110863 (E_RNA) where: Base-Base interactions energy: -520.205 where: short stacking energy: -223.014 Base-Backbone interact. energy: -0.206 local terms energy: -258.699424 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -76.077 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -873.171336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.171336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.171336 (E_RNA) where: Base-Base interactions energy: -522.958 where: short stacking energy: -214.246 Base-Backbone interact. energy: 1.195 local terms energy: -252.407734 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -69.243 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -763.225471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.225471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.025471 (E_RNA) where: Base-Base interactions energy: -447.762 where: short stacking energy: -198.301 Base-Backbone interact. energy: -1.605 local terms energy: -216.658520 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -60.598 Dist. restrs. and SS energy: -97.200 (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: 52 Temperature: 1.150000 Total energy: -704.741138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.741138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.741138 (E_RNA) where: Base-Base interactions energy: -389.077 where: short stacking energy: -169.837 Base-Backbone interact. energy: 1.725 local terms energy: -218.388774 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -641.678236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.678236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.478236 (E_RNA) where: Base-Base interactions energy: -359.808 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.265 local terms energy: -184.405035 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -674.760435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.760435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.960435 (E_RNA) where: Base-Base interactions energy: -386.371 where: short stacking energy: -177.893 Base-Backbone interact. energy: -0.997 local terms energy: -186.592667 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -606.398414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.398414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.798414 (E_RNA) where: Base-Base interactions energy: -334.486 where: short stacking energy: -142.586 Base-Backbone interact. energy: 1.414 local terms energy: -179.726335 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -480.639797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.639797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.039797 (E_RNA) where: Base-Base interactions energy: -228.354 where: short stacking energy: -106.412 Base-Backbone interact. energy: 0.533 local terms energy: -177.218338 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: -75.600 (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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -923.180891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.180891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.380891 (E_RNA) where: Base-Base interactions energy: -556.077 where: short stacking energy: -248.251 Base-Backbone interact. energy: -0.626 local terms energy: -265.678738 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -82.477 Dist. restrs. and SS energy: -100.800 (S_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: -917.476220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.476220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.476220 (E_RNA) where: Base-Base interactions energy: -556.524 where: short stacking energy: -231.068 Base-Backbone interact. energy: -0.577 local terms energy: -261.375436 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -71.996 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -885.626126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.626126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.626126 (E_RNA) where: Base-Base interactions energy: -527.593 where: short stacking energy: -231.203 Base-Backbone interact. energy: -0.100 local terms energy: -258.933745 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -71.847 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -880.086683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.086683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.086683 (E_RNA) where: Base-Base interactions energy: -532.509 where: short stacking energy: -227.246 Base-Backbone interact. energy: -0.347 local terms energy: -248.230851 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -73.760 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -793.695561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.695561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.895561 (E_RNA) where: Base-Base interactions energy: -465.795 where: short stacking energy: -195.561 Base-Backbone interact. energy: -1.474 local terms energy: -225.626838 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -57.290 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -60.263 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -692.290772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.290772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.490772 (E_RNA) where: Base-Base interactions energy: -383.655 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.380 local terms energy: -207.455844 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: -100.800 (S_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: 53 Temperature: 1.200000 Total energy: -662.406058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.406058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.606058 (E_RNA) where: Base-Base interactions energy: -363.488 where: short stacking energy: -143.458 Base-Backbone interact. energy: -0.367 local terms energy: -197.751260 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -617.040364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.040364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.640364 (E_RNA) where: Base-Base interactions energy: -329.893 where: short stacking energy: -137.190 Base-Backbone interact. energy: 0.212 local terms energy: -191.958979 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: -95.400 (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: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -604.420603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.420603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.620603 (E_RNA) where: Base-Base interactions energy: -331.971 where: short stacking energy: -136.569 Base-Backbone interact. energy: -0.634 local terms energy: -171.015860 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -481.296632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.296632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.696632 (E_RNA) where: Base-Base interactions energy: -239.603 where: short stacking energy: -98.628 Base-Backbone interact. energy: -1.067 local terms energy: -156.026741 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -15.180 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -925.179521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.179521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.379521 (E_RNA) where: Base-Base interactions energy: -543.744 where: short stacking energy: -239.307 Base-Backbone interact. energy: -0.616 local terms energy: -280.019573 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -61.499 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -75.870 Dist. restrs. and SS energy: -100.800 (S_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: 54 Temperature: 0.950000 Total energy: -912.409173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.409173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.609173 (E_RNA) where: Base-Base interactions energy: -546.046 where: short stacking energy: -246.213 Base-Backbone interact. energy: -0.420 local terms energy: -265.143196 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -82.144 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -872.427612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.427612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.427612 (E_RNA) where: Base-Base interactions energy: -534.836 where: short stacking energy: -229.840 Base-Backbone interact. energy: -0.483 local terms energy: -238.109316 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -72.634 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -889.909696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.909696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.909696 (E_RNA) where: Base-Base interactions energy: -531.039 where: short stacking energy: -218.894 Base-Backbone interact. energy: 1.525 local terms energy: -261.396028 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -74.741 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -796.378815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.378815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.378815 (E_RNA) where: Base-Base interactions energy: -475.424 where: short stacking energy: -204.772 Base-Backbone interact. energy: -2.462 local terms energy: -219.492528 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -66.838 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -655.838550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.838550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.438550 (E_RNA) where: Base-Base interactions energy: -347.388 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.548 local terms energy: -212.502684 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: -95.400 (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: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -640.064403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.064403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.264403 (E_RNA) where: Base-Base interactions energy: -357.117 where: short stacking energy: -145.619 Base-Backbone interact. energy: -0.686 local terms energy: -181.461960 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -617.519706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.519706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.519706 (E_RNA) where: Base-Base interactions energy: -347.932 where: short stacking energy: -144.855 Base-Backbone interact. energy: -0.311 local terms energy: -170.276954 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -614.901467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.901467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.901467 (E_RNA) where: Base-Base interactions energy: -335.203 where: short stacking energy: -130.768 Base-Backbone interact. energy: -0.677 local terms energy: -180.021985 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: -99.000 (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: 54 Temperature: 1.350000 Total energy: -561.533245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.533245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.733245 (E_RNA) where: Base-Base interactions energy: -299.422 where: short stacking energy: -120.821 Base-Backbone interact. energy: -0.418 local terms energy: -160.893069 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -916.820893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.820893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.020893 (E_RNA) where: Base-Base interactions energy: -536.710 where: short stacking energy: -228.868 Base-Backbone interact. energy: -0.118 local terms energy: -279.193384 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -43.206 tors. eta vs tors. theta energy: -77.326 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -921.039934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.039934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.239934 (E_RNA) where: Base-Base interactions energy: -563.168 where: short stacking energy: -236.697 Base-Backbone interact. energy: -1.384 local terms energy: -255.688823 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: -100.800 (S_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: 55 Temperature: 1.000000 Total energy: -896.395989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.395989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.595989 (E_RNA) where: Base-Base interactions energy: -525.037 where: short stacking energy: -227.423 Base-Backbone interact. energy: -2.249 local terms energy: -268.309769 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -69.972 Dist. restrs. and SS energy: -100.800 (S_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: -855.536093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.536093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.336093 (E_RNA) where: Base-Base interactions energy: -515.466 where: short stacking energy: -229.029 Base-Backbone interact. energy: -0.161 local terms energy: -242.709121 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -760.779560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.779560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.579560 (E_RNA) where: Base-Base interactions energy: -434.388 where: short stacking energy: -185.868 Base-Backbone interact. energy: -1.507 local terms energy: -227.684516 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: -97.200 (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: 55 Temperature: 1.150000 Total energy: -653.616613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.616613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.816613 (E_RNA) where: Base-Base interactions energy: -352.069 where: short stacking energy: -157.094 Base-Backbone interact. energy: 2.833 local terms energy: -203.580207 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -605.890541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.890541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.090541 (E_RNA) where: Base-Base interactions energy: -318.408 where: short stacking energy: -126.806 Base-Backbone interact. energy: 0.270 local terms energy: -186.952733 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -620.543833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.543833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.943833 (E_RNA) where: Base-Base interactions energy: -343.265 where: short stacking energy: -141.141 Base-Backbone interact. energy: -0.162 local terms energy: -183.516878 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: -93.600 (S_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: 55 Temperature: 1.300000 Total energy: -625.992102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.992102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.792102 (E_RNA) where: Base-Base interactions energy: -338.586 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.968 local terms energy: -189.237199 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -585.466913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.066913 (E_RNA) where: Base-Base interactions energy: -340.465 where: short stacking energy: -130.060 Base-Backbone interact. energy: -2.609 local terms energy: -146.992464 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -913.161141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.161141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.361141 (E_RNA) where: Base-Base interactions energy: -546.481 where: short stacking energy: -226.168 Base-Backbone interact. energy: -0.166 local terms energy: -265.714022 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -62.152 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -74.838 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -918.182313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.182313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.982313 (E_RNA) where: Base-Base interactions energy: -557.956 where: short stacking energy: -234.873 Base-Backbone interact. energy: -0.279 local terms energy: -262.747473 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -54.982 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -75.563 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -879.581851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.581851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.581851 (E_RNA) where: Base-Base interactions energy: -538.012 where: short stacking energy: -227.496 Base-Backbone interact. energy: -0.574 local terms energy: -241.996310 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -67.886 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -844.341095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.341095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.341095 (E_RNA) where: Base-Base interactions energy: -505.677 where: short stacking energy: -216.257 Base-Backbone interact. energy: -0.681 local terms energy: -238.982746 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -59.257 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -778.836135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.836135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.036135 (E_RNA) where: Base-Base interactions energy: -456.193 where: short stacking energy: -187.721 Base-Backbone interact. energy: -1.659 local terms energy: -220.184274 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -688.729918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.729918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.729918 (E_RNA) where: Base-Base interactions energy: -358.460 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.423 local terms energy: -230.846903 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -642.790422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.790422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.790422 (E_RNA) where: Base-Base interactions energy: -355.451 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.454 local terms energy: -187.885598 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -639.705573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.705573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.305573 (E_RNA) where: Base-Base interactions energy: -347.272 where: short stacking energy: -146.615 Base-Backbone interact. energy: -0.246 local terms energy: -196.787920 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -643.070037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.070037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.270037 (E_RNA) where: Base-Base interactions energy: -356.298 where: short stacking energy: -152.701 Base-Backbone interact. energy: -1.013 local terms energy: -184.959835 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -553.102224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.102224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.902224 (E_RNA) where: Base-Base interactions energy: -301.409 where: short stacking energy: -118.392 Base-Backbone interact. energy: -1.483 local terms energy: -153.010446 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -926.065286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.065286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.265286 (E_RNA) where: Base-Base interactions energy: -567.535 where: short stacking energy: -235.796 Base-Backbone interact. energy: -0.389 local terms energy: -257.340816 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -74.131 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -908.037864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.037864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.237864 (E_RNA) where: Base-Base interactions energy: -554.894 where: short stacking energy: -224.980 Base-Backbone interact. energy: -0.422 local terms energy: -251.921681 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -68.461 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -889.420365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.420365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.620365 (E_RNA) where: Base-Base interactions energy: -527.971 where: short stacking energy: -222.909 Base-Backbone interact. energy: -0.131 local terms energy: -260.518128 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -74.461 Dist. restrs. and SS energy: -100.800 (S_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: 57 Temperature: 1.050000 Total energy: -844.245263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.245263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.245263 (E_RNA) where: Base-Base interactions energy: -521.259 where: short stacking energy: -229.443 Base-Backbone interact. energy: 3.132 local terms energy: -227.118590 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -71.315 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -755.503760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.503760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.703760 (E_RNA) where: Base-Base interactions energy: -441.227 where: short stacking energy: -192.766 Base-Backbone interact. energy: -0.443 local terms energy: -213.033918 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -681.931089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.931089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.931089 (E_RNA) where: Base-Base interactions energy: -362.231 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.335 local terms energy: -220.365354 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -608.012195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.012195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.212195 (E_RNA) where: Base-Base interactions energy: -312.057 where: short stacking energy: -139.967 Base-Backbone interact. energy: -0.993 local terms energy: -194.161663 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -667.242043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.242043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.442043 (E_RNA) where: Base-Base interactions energy: -353.528 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.338 local terms energy: -212.576172 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -608.802408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.802408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.402408 (E_RNA) where: Base-Base interactions energy: -324.289 where: short stacking energy: -135.267 Base-Backbone interact. energy: -0.033 local terms energy: -189.079641 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -590.622875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.622875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.622875 (E_RNA) where: Base-Base interactions energy: -327.133 where: short stacking energy: -135.136 Base-Backbone interact. energy: 1.042 local terms energy: -165.531909 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -920.960874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.960874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.960874 (E_RNA) where: Base-Base interactions energy: -549.479 where: short stacking energy: -242.637 Base-Backbone interact. energy: -1.043 local terms energy: -271.438899 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -72.422 Dist. restrs. and SS energy: -99.000 (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: 58 Temperature: 0.950000 Total energy: -922.006692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.006692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.206692 (E_RNA) where: Base-Base interactions energy: -556.284 where: short stacking energy: -237.701 Base-Backbone interact. energy: 0.036 local terms energy: -264.958459 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -76.320 Dist. restrs. and SS energy: -100.800 (S_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: 58 Temperature: 1.000000 Total energy: -878.186978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.186978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.186978 (E_RNA) where: Base-Base interactions energy: -528.360 where: short stacking energy: -232.922 Base-Backbone interact. energy: -0.238 local terms energy: -250.589158 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -80.180 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -893.241375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.241375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.241375 (E_RNA) where: Base-Base interactions energy: -546.275 where: short stacking energy: -230.529 Base-Backbone interact. energy: 1.553 local terms energy: -249.518999 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -75.556 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -772.636112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.636112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.236112 (E_RNA) where: Base-Base interactions energy: -475.459 where: short stacking energy: -176.974 Base-Backbone interact. energy: 2.049 local terms energy: -203.825588 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -663.352068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.352068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.352068 (E_RNA) where: Base-Base interactions energy: -358.372 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.455 local terms energy: -205.525443 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -656.706702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.706702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.706702 (E_RNA) where: Base-Base interactions energy: -372.910 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.166 local terms energy: -184.631326 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -636.651645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.651645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.651645 (E_RNA) where: Base-Base interactions energy: -348.666 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.259 local terms energy: -188.727443 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: -99.000 (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: 58 Temperature: 1.300000 Total energy: -592.066216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.066216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.066216 (E_RNA) where: Base-Base interactions energy: -321.398 where: short stacking energy: -109.972 Base-Backbone interact. energy: -1.229 local terms energy: -170.439882 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -602.397254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.397254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.197254 (E_RNA) where: Base-Base interactions energy: -321.944 where: short stacking energy: -151.002 Base-Backbone interact. energy: -0.610 local terms energy: -182.643468 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -929.919781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.919781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.919781 (E_RNA) where: Base-Base interactions energy: -564.235 where: short stacking energy: -234.563 Base-Backbone interact. energy: -0.487 local terms energy: -266.198092 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -70.734 Dist. restrs. and SS energy: -99.000 (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: 59 Temperature: 0.950000 Total energy: -925.830685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.830685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.830685 (E_RNA) where: Base-Base interactions energy: -562.289 where: short stacking energy: -248.828 Base-Backbone interact. energy: -0.008 local terms energy: -264.533678 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -82.201 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -893.094798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.094798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.894798 (E_RNA) where: Base-Base interactions energy: -539.915 where: short stacking energy: -219.729 Base-Backbone interact. energy: -0.518 local terms energy: -255.461505 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -79.676 Dist. restrs. and SS energy: -97.200 (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: 59 Temperature: 1.050000 Total energy: -886.522534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.522534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.722534 (E_RNA) where: Base-Base interactions energy: -541.668 where: short stacking energy: -237.038 Base-Backbone interact. energy: -0.217 local terms energy: -243.837306 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -75.927 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -772.281017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.281017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.281017 (E_RNA) where: Base-Base interactions energy: -433.271 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.361 local terms energy: -239.649077 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -716.526417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.526417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.726417 (E_RNA) where: Base-Base interactions energy: -413.041 where: short stacking energy: -178.553 Base-Backbone interact. energy: 0.500 local terms energy: -203.184707 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: -100.800 (S_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: 59 Temperature: 1.200000 Total energy: -695.891727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.891727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.891727 (E_RNA) where: Base-Base interactions energy: -378.620 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.820 local terms energy: -217.452369 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: -99.000 (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: 59 Temperature: 1.250000 Total energy: -613.105787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.105787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.305787 (E_RNA) where: Base-Base interactions energy: -347.071 where: short stacking energy: -135.893 Base-Backbone interact. energy: 1.776 local terms energy: -167.010576 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -591.333716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.333716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.533716 (E_RNA) where: Base-Base interactions energy: -321.831 where: short stacking energy: -134.517 Base-Backbone interact. energy: -1.961 local terms energy: -166.740769 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -577.200523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.200523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.800523 (E_RNA) where: Base-Base interactions energy: -309.837 where: short stacking energy: -129.639 Base-Backbone interact. energy: -0.243 local terms energy: -171.720411 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -930.968133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.968133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.968133 (E_RNA) where: Base-Base interactions energy: -560.284 where: short stacking energy: -249.886 Base-Backbone interact. energy: -0.677 local terms energy: -271.007253 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -58.565 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -83.941 Dist. restrs. and SS energy: -99.000 (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: 60 Temperature: 0.950000 Total energy: -911.612355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.612355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.612355 (E_RNA) where: Base-Base interactions energy: -552.161 where: short stacking energy: -217.785 Base-Backbone interact. energy: 0.504 local terms energy: -260.955925 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -54.453 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -878.957449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.957449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.757449 (E_RNA) where: Base-Base interactions energy: -527.049 where: short stacking energy: -224.701 Base-Backbone interact. energy: -0.801 local terms energy: -253.906574 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -80.655 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -865.429297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.429297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.629297 (E_RNA) where: Base-Base interactions energy: -511.352 where: short stacking energy: -212.878 Base-Backbone interact. energy: 2.234 local terms energy: -255.510996 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -69.447 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -763.322988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.322988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.322988 (E_RNA) where: Base-Base interactions energy: -467.955 where: short stacking energy: -182.232 Base-Backbone interact. energy: -0.618 local terms energy: -195.749753 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -726.497984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.497984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.497984 (E_RNA) where: Base-Base interactions energy: -424.563 where: short stacking energy: -178.843 Base-Backbone interact. energy: 0.927 local terms energy: -203.862170 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -54.652 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -674.263295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.263295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.263295 (E_RNA) where: Base-Base interactions energy: -367.609 where: short stacking energy: -156.830 Base-Backbone interact. energy: -1.091 local terms energy: -206.562632 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -53.791 Dist. restrs. and SS energy: -99.000 (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: 60 Temperature: 1.250000 Total energy: -605.926869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.926869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.726869 (E_RNA) where: Base-Base interactions energy: -330.597 where: short stacking energy: -140.998 Base-Backbone interact. energy: -1.144 local terms energy: -176.986337 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -604.853950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.853950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.653950 (E_RNA) where: Base-Base interactions energy: -336.284 where: short stacking energy: -136.267 Base-Backbone interact. energy: 1.863 local terms energy: -173.233224 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -579.757664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.757664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.557664 (E_RNA) where: Base-Base interactions energy: -307.211 where: short stacking energy: -117.949 Base-Backbone interact. energy: 1.682 local terms energy: -177.028938 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -940.314894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.314894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.514894 (E_RNA) where: Base-Base interactions energy: -559.937 where: short stacking energy: -248.680 Base-Backbone interact. energy: 0.219 local terms energy: -279.797078 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -59.802 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -82.392 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -910.980543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.980543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.180543 (E_RNA) where: Base-Base interactions energy: -549.980 where: short stacking energy: -233.361 Base-Backbone interact. energy: 1.127 local terms energy: -261.327308 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -74.566 Dist. restrs. and SS energy: -100.800 (S_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: 61 Temperature: 1.000000 Total energy: -891.583684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.583684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.783684 (E_RNA) where: Base-Base interactions energy: -528.314 where: short stacking energy: -239.088 Base-Backbone interact. energy: -0.231 local terms energy: -262.238417 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -81.978 Dist. restrs. and SS energy: -100.800 (S_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: 61 Temperature: 1.050000 Total energy: -874.380782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.380782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.580782 (E_RNA) where: Base-Base interactions energy: -541.590 where: short stacking energy: -211.397 Base-Backbone interact. energy: -0.624 local terms energy: -231.367179 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: -100.800 (S_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: 61 Temperature: 1.100000 Total energy: -765.660441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.660441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.860441 (E_RNA) where: Base-Base interactions energy: -446.125 where: short stacking energy: -183.532 Base-Backbone interact. energy: 5.036 local terms energy: -223.771222 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -55.168 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -731.201457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.201457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.001457 (E_RNA) where: Base-Base interactions energy: -413.141 where: short stacking energy: -177.043 Base-Backbone interact. energy: -0.259 local terms energy: -220.601025 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -681.869217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.869217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.069217 (E_RNA) where: Base-Base interactions energy: -373.329 where: short stacking energy: -178.894 Base-Backbone interact. energy: -0.962 local terms energy: -206.778508 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -622.742845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.742845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.942845 (E_RNA) where: Base-Base interactions energy: -336.054 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.694 local terms energy: -194.195180 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -618.120100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.120100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.920100 (E_RNA) where: Base-Base interactions energy: -340.478 where: short stacking energy: -136.856 Base-Backbone interact. energy: 1.504 local terms energy: -181.946062 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -593.901951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.901951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.701951 (E_RNA) where: Base-Base interactions energy: -317.927 where: short stacking energy: -122.614 Base-Backbone interact. energy: -0.216 local terms energy: -178.559378 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -935.545641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.545641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.745641 (E_RNA) where: Base-Base interactions energy: -575.490 where: short stacking energy: -247.783 Base-Backbone interact. energy: 1.738 local terms energy: -260.992905 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -76.714 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -930.617553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.617553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.817553 (E_RNA) where: Base-Base interactions energy: -567.453 where: short stacking energy: -235.163 Base-Backbone interact. energy: -0.181 local terms energy: -262.182819 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -79.966 Dist. restrs. and SS energy: -100.800 (S_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: 62 Temperature: 1.000000 Total energy: -901.881632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.881632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.081632 (E_RNA) where: Base-Base interactions energy: -542.865 where: short stacking energy: -240.219 Base-Backbone interact. energy: -0.054 local terms energy: -258.162653 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -77.569 Dist. restrs. and SS energy: -100.800 (S_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: -868.792565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.792565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.992565 (E_RNA) where: Base-Base interactions energy: -506.742 where: short stacking energy: -216.586 Base-Backbone interact. energy: 2.482 local terms energy: -263.732869 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: -100.800 (S_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: 62 Temperature: 1.100000 Total energy: -756.016572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.016572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.016572 (E_RNA) where: Base-Base interactions energy: -438.586 where: short stacking energy: -174.381 Base-Backbone interact. energy: -0.069 local terms energy: -218.362119 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -771.189859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.189859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.189859 (E_RNA) where: Base-Base interactions energy: -445.720 where: short stacking energy: -186.164 Base-Backbone interact. energy: -0.542 local terms energy: -225.927366 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -59.034 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -666.539630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.539630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.339630 (E_RNA) where: Base-Base interactions energy: -377.969 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.184 local terms energy: -191.186388 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -601.596179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.596179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.396179 (E_RNA) where: Base-Base interactions energy: -309.429 where: short stacking energy: -127.841 Base-Backbone interact. energy: -1.379 local terms energy: -193.588228 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: -97.200 (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: 62 Temperature: 1.300000 Total energy: -611.149350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.149350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.949350 (E_RNA) where: Base-Base interactions energy: -330.426 where: short stacking energy: -126.296 Base-Backbone interact. energy: 0.102 local terms energy: -183.625332 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -595.216700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.216700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.016700 (E_RNA) where: Base-Base interactions energy: -315.405 where: short stacking energy: -138.325 Base-Backbone interact. energy: -2.128 local terms energy: -180.483621 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -932.713884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.713884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.913884 (E_RNA) where: Base-Base interactions energy: -571.737 where: short stacking energy: -242.356 Base-Backbone interact. energy: -0.021 local terms energy: -260.155564 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -76.743 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -916.276119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.276119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.876119 (E_RNA) where: Base-Base interactions energy: -555.174 where: short stacking energy: -251.796 Base-Backbone interact. energy: -0.024 local terms energy: -265.678460 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -80.976 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -899.078457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.078457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.278457 (E_RNA) where: Base-Base interactions energy: -535.347 where: short stacking energy: -234.949 Base-Backbone interact. energy: 0.100 local terms energy: -263.031876 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -57.631 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -73.336 Dist. restrs. and SS energy: -100.800 (S_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: -874.549996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.549996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.349996 (E_RNA) where: Base-Base interactions energy: -525.828 where: short stacking energy: -229.523 Base-Backbone interact. energy: 0.870 local terms energy: -252.391837 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -77.793 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -702.511224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.511224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.511224 (E_RNA) where: Base-Base interactions energy: -392.105 where: short stacking energy: -176.806 Base-Backbone interact. energy: -1.238 local terms energy: -210.168332 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -766.438259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.438259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.038259 (E_RNA) where: Base-Base interactions energy: -442.507 where: short stacking energy: -191.706 Base-Backbone interact. energy: 2.030 local terms energy: -230.561674 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -68.792 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -667.301748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.301748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.501748 (E_RNA) where: Base-Base interactions energy: -360.957 where: short stacking energy: -159.020 Base-Backbone interact. energy: 1.512 local terms energy: -207.056740 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -657.793387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.793387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.993387 (E_RNA) where: Base-Base interactions energy: -347.756 where: short stacking energy: -143.831 Base-Backbone interact. energy: -0.436 local terms energy: -208.801339 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -586.549520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.549520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.749520 (E_RNA) where: Base-Base interactions energy: -324.818 where: short stacking energy: -126.961 Base-Backbone interact. energy: -0.619 local terms energy: -160.312415 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -587.996705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.996705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.996705 (E_RNA) where: Base-Base interactions energy: -309.766 where: short stacking energy: -134.809 Base-Backbone interact. energy: -0.601 local terms energy: -178.629787 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -933.946791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.946791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.946791 (E_RNA) where: Base-Base interactions energy: -548.203 where: short stacking energy: -252.085 Base-Backbone interact. energy: -0.958 local terms energy: -285.785397 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -54.175 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -82.592 Dist. restrs. and SS energy: -99.000 (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: 64 Temperature: 0.950000 Total energy: -912.401667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.401667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.201667 (E_RNA) where: Base-Base interactions energy: -548.816 where: short stacking energy: -236.754 Base-Backbone interact. energy: -1.283 local terms energy: -265.102539 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -81.390 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -909.371645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.371645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.371645 (E_RNA) where: Base-Base interactions energy: -551.709 where: short stacking energy: -239.025 Base-Backbone interact. energy: -0.241 local terms energy: -258.422092 where: bonds (distance) C4'-P energy: -50.647 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -77.127 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -861.386895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.386895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.386895 (E_RNA) where: Base-Base interactions energy: -508.590 where: short stacking energy: -204.764 Base-Backbone interact. energy: -0.525 local terms energy: -253.272411 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -64.361 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -754.717283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.717283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.317283 (E_RNA) where: Base-Base interactions energy: -448.188 where: short stacking energy: -171.861 Base-Backbone interact. energy: 0.101 local terms energy: -211.230688 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -707.166257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.166257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.366257 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -173.443 Base-Backbone interact. energy: -0.743 local terms energy: -202.836738 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -672.882934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.882934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.682934 (E_RNA) where: Base-Base interactions energy: -360.171 where: short stacking energy: -157.911 Base-Backbone interact. energy: -1.030 local terms energy: -214.481347 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -664.511123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.511123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.711123 (E_RNA) where: Base-Base interactions energy: -368.007 where: short stacking energy: -152.378 Base-Backbone interact. energy: 1.042 local terms energy: -196.745983 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -601.855170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.855170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.055170 (E_RNA) where: Base-Base interactions energy: -323.797 where: short stacking energy: -134.140 Base-Backbone interact. energy: -1.122 local terms energy: -176.135684 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -573.350906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.350906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.750906 (E_RNA) where: Base-Base interactions energy: -288.124 where: short stacking energy: -113.222 Base-Backbone interact. energy: -0.295 local terms energy: -191.332741 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -932.222931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.222931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.422931 (E_RNA) where: Base-Base interactions energy: -572.041 where: short stacking energy: -250.761 Base-Backbone interact. energy: -0.020 local terms energy: -259.362682 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -59.044 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -76.208 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -914.291135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.291135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.291135 (E_RNA) where: Base-Base interactions energy: -538.574 where: short stacking energy: -240.967 Base-Backbone interact. energy: -0.746 local terms energy: -275.970861 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -55.112 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -83.538 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -913.606101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.606101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.806101 (E_RNA) where: Base-Base interactions energy: -545.291 where: short stacking energy: -239.084 Base-Backbone interact. energy: -0.150 local terms energy: -267.365092 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -79.637 Dist. restrs. and SS energy: -100.800 (S_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: 65 Temperature: 1.050000 Total energy: -866.279657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.279657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.079657 (E_RNA) where: Base-Base interactions energy: -516.256 where: short stacking energy: -232.641 Base-Backbone interact. energy: -0.060 local terms energy: -252.763469 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -75.141 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -783.865431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.865431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.065431 (E_RNA) where: Base-Base interactions energy: -463.824 where: short stacking energy: -203.444 Base-Backbone interact. energy: -0.428 local terms energy: -218.813790 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -54.162 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -702.061266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.061266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.061266 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -181.203 Base-Backbone interact. energy: 0.097 local terms energy: -218.900062 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -637.985046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.985046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.785046 (E_RNA) where: Base-Base interactions energy: -346.514 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.441 local terms energy: -193.829494 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -649.841785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.841785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.841785 (E_RNA) where: Base-Base interactions energy: -340.778 where: short stacking energy: -158.356 Base-Backbone interact. energy: 2.088 local terms energy: -212.151810 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: -99.000 (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: 65 Temperature: 1.300000 Total energy: -587.750112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.750112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.550112 (E_RNA) where: Base-Base interactions energy: -298.893 where: short stacking energy: -128.066 Base-Backbone interact. energy: -0.569 local terms energy: -191.087792 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -588.772935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.772935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.772935 (E_RNA) where: Base-Base interactions energy: -315.323 where: short stacking energy: -117.991 Base-Backbone interact. energy: -1.032 local terms energy: -173.417939 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -943.103501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.103501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.303501 (E_RNA) where: Base-Base interactions energy: -566.440 where: short stacking energy: -247.677 Base-Backbone interact. energy: -0.309 local terms energy: -275.553613 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -81.261 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -917.955151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.955151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.155151 (E_RNA) where: Base-Base interactions energy: -552.176 where: short stacking energy: -235.753 Base-Backbone interact. energy: -0.032 local terms energy: -264.946380 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -84.587 Dist. restrs. and SS energy: -100.800 (S_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: -900.708207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.708207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.908207 (E_RNA) where: Base-Base interactions energy: -535.946 where: short stacking energy: -238.943 Base-Backbone interact. energy: -0.272 local terms energy: -263.689807 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -74.712 Dist. restrs. and SS energy: -100.800 (S_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: -854.925907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.925907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.125907 (E_RNA) where: Base-Base interactions energy: -498.759 where: short stacking energy: -207.229 Base-Backbone interact. energy: 0.577 local terms energy: -255.944040 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -69.227 Dist. restrs. and SS energy: -100.800 (S_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: 66 Temperature: 1.100000 Total energy: -769.995078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.995078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.195078 (E_RNA) where: Base-Base interactions energy: -446.530 where: short stacking energy: -178.288 Base-Backbone interact. energy: -2.446 local terms energy: -220.218740 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -707.925545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.925545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.725545 (E_RNA) where: Base-Base interactions energy: -402.351 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.579 local terms energy: -207.795575 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -700.837477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.837477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.037477 (E_RNA) where: Base-Base interactions energy: -382.543 where: short stacking energy: -159.558 Base-Backbone interact. energy: -1.907 local terms energy: -215.587647 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -646.327912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.327912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.327912 (E_RNA) where: Base-Base interactions energy: -360.631 where: short stacking energy: -151.038 Base-Backbone interact. energy: 2.197 local terms energy: -188.893740 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -592.495360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.495360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.695360 (E_RNA) where: Base-Base interactions energy: -305.054 where: short stacking energy: -121.619 Base-Backbone interact. energy: 1.049 local terms energy: -187.690283 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -596.811706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.811706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.611706 (E_RNA) where: Base-Base interactions energy: -324.423 where: short stacking energy: -119.360 Base-Backbone interact. energy: -0.291 local terms energy: -174.897698 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -929.584854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.584854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.584854 (E_RNA) where: Base-Base interactions energy: -559.961 where: short stacking energy: -228.687 Base-Backbone interact. energy: -0.272 local terms energy: -270.352446 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -71.358 Dist. restrs. and SS energy: -99.000 (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: 67 Temperature: 0.950000 Total energy: -914.538924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.538924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.738924 (E_RNA) where: Base-Base interactions energy: -560.600 where: short stacking energy: -240.234 Base-Backbone interact. energy: -0.266 local terms energy: -252.873331 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -74.231 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -914.825266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.825266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.025266 (E_RNA) where: Base-Base interactions energy: -559.740 where: short stacking energy: -249.047 Base-Backbone interact. energy: -0.261 local terms energy: -254.024293 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -79.969 Dist. restrs. and SS energy: -100.800 (S_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: -881.205586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.205586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.005586 (E_RNA) where: Base-Base interactions energy: -528.110 where: short stacking energy: -230.656 Base-Backbone interact. energy: -0.309 local terms energy: -255.586528 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -74.784 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -793.028447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.028447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.028447 (E_RNA) where: Base-Base interactions energy: -471.986 where: short stacking energy: -198.418 Base-Backbone interact. energy: 2.267 local terms energy: -224.309773 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -70.430 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -704.902239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.902239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.902239 (E_RNA) where: Base-Base interactions energy: -383.842 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.544 local terms energy: -221.515857 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -684.044859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.044859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.244859 (E_RNA) where: Base-Base interactions energy: -371.878 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.805 local terms energy: -210.561346 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -631.408578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.408578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.608578 (E_RNA) where: Base-Base interactions energy: -337.215 where: short stacking energy: -148.675 Base-Backbone interact. energy: -0.199 local terms energy: -193.194674 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: -100.800 (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: 67 Temperature: 1.300000 Total energy: -632.854253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.854253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.854253 (E_RNA) where: Base-Base interactions energy: -355.214 where: short stacking energy: -141.017 Base-Backbone interact. energy: 4.772 local terms energy: -183.412358 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: -99.000 (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: 67 Temperature: 1.350000 Total energy: -574.760477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.760477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.560477 (E_RNA) where: Base-Base interactions energy: -301.332 where: short stacking energy: -121.225 Base-Backbone interact. energy: 1.281 local terms energy: -177.509039 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -922.027770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.027770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.227770 (E_RNA) where: Base-Base interactions energy: -555.899 where: short stacking energy: -242.071 Base-Backbone interact. energy: -0.747 local terms energy: -264.581814 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -75.428 Dist. restrs. and SS energy: -100.800 (S_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: -923.893463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.893463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.093463 (E_RNA) where: Base-Base interactions energy: -561.132 where: short stacking energy: -237.742 Base-Backbone interact. energy: -0.156 local terms energy: -261.805850 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -39.672 tors. eta vs tors. theta energy: -73.689 Dist. restrs. and SS energy: -100.800 (S_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: 68 Temperature: 1.000000 Total energy: -908.297827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.297827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.497827 (E_RNA) where: Base-Base interactions energy: -555.884 where: short stacking energy: -227.373 Base-Backbone interact. energy: 0.847 local terms energy: -252.461127 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -75.464 Dist. restrs. and SS energy: -100.800 (S_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: 68 Temperature: 1.050000 Total energy: -874.271226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.271226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.471226 (E_RNA) where: Base-Base interactions energy: -521.758 where: short stacking energy: -227.503 Base-Backbone interact. energy: -0.147 local terms energy: -251.566373 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -73.889 Dist. restrs. and SS energy: -100.800 (S_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: 68 Temperature: 1.100000 Total energy: -791.090762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.090762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.290762 (E_RNA) where: Base-Base interactions energy: -468.055 where: short stacking energy: -191.920 Base-Backbone interact. energy: -1.429 local terms energy: -220.807557 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -63.540 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -677.607652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.607652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.807652 (E_RNA) where: Base-Base interactions energy: -363.563 where: short stacking energy: -162.935 Base-Backbone interact. energy: 0.127 local terms energy: -213.370793 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -676.627608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.627608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.627608 (E_RNA) where: Base-Base interactions energy: -380.041 where: short stacking energy: -170.783 Base-Backbone interact. energy: -2.056 local terms energy: -195.530595 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -621.193766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.193766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.193766 (E_RNA) where: Base-Base interactions energy: -337.393 where: short stacking energy: -141.125 Base-Backbone interact. energy: -0.968 local terms energy: -183.833098 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -639.073542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.073542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.273542 (E_RNA) where: Base-Base interactions energy: -378.832 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.217 local terms energy: -159.224637 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -581.503072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.503072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.903072 (E_RNA) where: Base-Base interactions energy: -308.427 where: short stacking energy: -139.530 Base-Backbone interact. energy: 0.259 local terms energy: -179.735055 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -26.173 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -937.441342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.441342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.641342 (E_RNA) where: Base-Base interactions energy: -567.630 where: short stacking energy: -240.104 Base-Backbone interact. energy: -1.108 local terms energy: -267.903044 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -77.805 Dist. restrs. and SS energy: -100.800 (S_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: 69 Temperature: 0.950000 Total energy: -915.912468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.912468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.112468 (E_RNA) where: Base-Base interactions energy: -551.972 where: short stacking energy: -236.535 Base-Backbone interact. energy: -0.402 local terms energy: -262.738113 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -69.917 Dist. restrs. and SS energy: -100.800 (S_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: 69 Temperature: 1.000000 Total energy: -911.985902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.985902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.185902 (E_RNA) where: Base-Base interactions energy: -565.605 where: short stacking energy: -247.600 Base-Backbone interact. energy: 0.257 local terms energy: -245.837295 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -78.008 Dist. restrs. and SS energy: -100.800 (S_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: 69 Temperature: 1.050000 Total energy: -887.904643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.904643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.104643 (E_RNA) where: Base-Base interactions energy: -525.654 where: short stacking energy: -237.203 Base-Backbone interact. energy: 1.319 local terms energy: -262.769181 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -79.985 Dist. restrs. and SS energy: -100.800 (S_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: 69 Temperature: 1.100000 Total energy: -791.780347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.780347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.780347 (E_RNA) where: Base-Base interactions energy: -473.267 where: short stacking energy: -201.817 Base-Backbone interact. energy: -0.480 local terms energy: -219.033714 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: -99.000 (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: 69 Temperature: 1.150000 Total energy: -717.022846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.022846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.022846 (E_RNA) where: Base-Base interactions energy: -411.793 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.516 local terms energy: -205.713855 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -683.424655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.424655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.024655 (E_RNA) where: Base-Base interactions energy: -370.539 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.637 local terms energy: -216.847914 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -667.737225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.737225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.737225 (E_RNA) where: Base-Base interactions energy: -371.470 where: short stacking energy: -162.474 Base-Backbone interact. energy: 0.057 local terms energy: -197.324609 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -613.457807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.457807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.657807 (E_RNA) where: Base-Base interactions energy: -329.047 where: short stacking energy: -134.792 Base-Backbone interact. energy: 0.641 local terms energy: -184.251839 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -572.778697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.778697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.778697 (E_RNA) where: Base-Base interactions energy: -302.570 where: short stacking energy: -118.784 Base-Backbone interact. energy: -0.605 local terms energy: -170.603120 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -936.698136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.698136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.898136 (E_RNA) where: Base-Base interactions energy: -563.538 where: short stacking energy: -238.891 Base-Backbone interact. energy: -0.746 local terms energy: -271.614434 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -55.429 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -75.849 Dist. restrs. and SS energy: -100.800 (S_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: 70 Temperature: 0.950000 Total energy: -916.656263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.656263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.856263 (E_RNA) where: Base-Base interactions energy: -549.344 where: short stacking energy: -231.703 Base-Backbone interact. energy: -1.634 local terms energy: -264.878603 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -78.920 Dist. restrs. and SS energy: -100.800 (S_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: 70 Temperature: 1.000000 Total energy: -913.326727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.326727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.526727 (E_RNA) where: Base-Base interactions energy: -551.037 where: short stacking energy: -238.512 Base-Backbone interact. energy: -0.102 local terms energy: -261.387127 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -76.694 Dist. restrs. and SS energy: -100.800 (S_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: 70 Temperature: 1.050000 Total energy: -859.097052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.097052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.297052 (E_RNA) where: Base-Base interactions energy: -508.027 where: short stacking energy: -222.861 Base-Backbone interact. energy: 3.036 local terms energy: -253.305917 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -71.880 Dist. restrs. and SS energy: -100.800 (S_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: -793.096741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.096741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.096741 (E_RNA) where: Base-Base interactions energy: -467.959 where: short stacking energy: -197.319 Base-Backbone interact. energy: 1.121 local terms energy: -227.258541 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -57.399 Dist. restrs. and SS energy: -99.000 (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: 70 Temperature: 1.150000 Total energy: -733.814017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.814017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.614017 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -174.802 Base-Backbone interact. energy: 0.517 local terms energy: -210.251815 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: -97.200 (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: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -676.088829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.088829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088829 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.559 local terms energy: -204.854870 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -616.783314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.783314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.983314 (E_RNA) where: Base-Base interactions energy: -335.082 where: short stacking energy: -146.413 Base-Backbone interact. energy: -1.101 local terms energy: -179.800569 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -596.995694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.995694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.195694 (E_RNA) where: Base-Base interactions energy: -319.215 where: short stacking energy: -134.368 Base-Backbone interact. energy: 4.277 local terms energy: -181.256927 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -575.829460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.829460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.029460 (E_RNA) where: Base-Base interactions energy: -307.838 where: short stacking energy: -115.649 Base-Backbone interact. energy: -1.224 local terms energy: -165.967192 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: -100.800 (S_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: 71 Temperature: 0.900000 Total energy: -934.030487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.030487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.030487 (E_RNA) where: Base-Base interactions energy: -573.460 where: short stacking energy: -232.681 Base-Backbone interact. energy: -0.754 local terms energy: -260.816434 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -77.461 Dist. restrs. and SS energy: -99.000 (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: 71 Temperature: 0.950000 Total energy: -895.680536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.680536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.680536 (E_RNA) where: Base-Base interactions energy: -531.247 where: short stacking energy: -229.802 Base-Backbone interact. energy: 0.552 local terms energy: -265.986078 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -69.791 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -903.442928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.442928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.642928 (E_RNA) where: Base-Base interactions energy: -544.377 where: short stacking energy: -224.437 Base-Backbone interact. energy: 0.300 local terms energy: -258.565937 where: bonds (distance) C4'-P energy: -54.600 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -71.773 Dist. restrs. and SS energy: -100.800 (S_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: 71 Temperature: 1.050000 Total energy: -846.018971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.018971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.218971 (E_RNA) where: Base-Base interactions energy: -511.810 where: short stacking energy: -229.014 Base-Backbone interact. energy: -0.487 local terms energy: -232.922048 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -69.640 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -787.580571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.580571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.780571 (E_RNA) where: Base-Base interactions energy: -458.267 where: short stacking energy: -195.353 Base-Backbone interact. energy: 0.948 local terms energy: -229.461216 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -765.677311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.677311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.677311 (E_RNA) where: Base-Base interactions energy: -449.431 where: short stacking energy: -191.512 Base-Backbone interact. energy: 0.216 local terms energy: -217.462211 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -57.975 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -671.576954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.576954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.576954 (E_RNA) where: Base-Base interactions energy: -371.750 where: short stacking energy: -168.121 Base-Backbone interact. energy: -1.827 local terms energy: -198.999154 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -641.832504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.832504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.032504 (E_RNA) where: Base-Base interactions energy: -377.821 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.635 local terms energy: -162.576386 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -621.011660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.011660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.411660 (E_RNA) where: Base-Base interactions energy: -341.586 where: short stacking energy: -139.668 Base-Backbone interact. energy: -0.014 local terms energy: -185.811156 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -545.978357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.978357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.578357 (E_RNA) where: Base-Base interactions energy: -299.675 where: short stacking energy: -119.386 Base-Backbone interact. energy: -1.146 local terms energy: -149.757245 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -918.000123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.000123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.200123 (E_RNA) where: Base-Base interactions energy: -561.707 where: short stacking energy: -223.446 Base-Backbone interact. energy: -0.535 local terms energy: -254.958338 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -69.530 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -928.226060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.226060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.226060 (E_RNA) where: Base-Base interactions energy: -557.590 where: short stacking energy: -249.360 Base-Backbone interact. energy: -0.682 local terms energy: -270.954394 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -81.007 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -878.331799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.331799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.531799 (E_RNA) where: Base-Base interactions energy: -513.817 where: short stacking energy: -230.145 Base-Backbone interact. energy: -0.594 local terms energy: -263.120604 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -73.765 Dist. restrs. and SS energy: -100.800 (S_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: 72 Temperature: 1.050000 Total energy: -858.006740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.006740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.006740 (E_RNA) where: Base-Base interactions energy: -509.178 where: short stacking energy: -206.652 Base-Backbone interact. energy: -0.694 local terms energy: -249.134742 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -73.039 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -781.962976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.962976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.162976 (E_RNA) where: Base-Base interactions energy: -449.911 where: short stacking energy: -192.352 Base-Backbone interact. energy: -1.708 local terms energy: -229.544043 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -62.255 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -755.233443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.233443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.233443 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -176.388 Base-Backbone interact. energy: -0.077 local terms energy: -217.542942 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -55.099 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -695.511651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.511651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511651 (E_RNA) where: Base-Base interactions energy: -393.739 where: short stacking energy: -168.381 Base-Backbone interact. energy: 0.470 local terms energy: -203.242760 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -651.461394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.461394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.061394 (E_RNA) where: Base-Base interactions energy: -344.795 where: short stacking energy: -157.036 Base-Backbone interact. energy: 0.136 local terms energy: -211.402642 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: -95.400 (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: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -634.665889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.665889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.865889 (E_RNA) where: Base-Base interactions energy: -359.916 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.136 local terms energy: -173.814047 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -555.713277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.713277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.713277 (E_RNA) where: Base-Base interactions energy: -292.864 where: short stacking energy: -115.685 Base-Backbone interact. energy: 0.035 local terms energy: -163.884514 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -918.366356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.366356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.566356 (E_RNA) where: Base-Base interactions energy: -555.372 where: short stacking energy: -231.510 Base-Backbone interact. energy: -1.192 local terms energy: -261.002093 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -68.921 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -929.960551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.960551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.160551 (E_RNA) where: Base-Base interactions energy: -567.877 where: short stacking energy: -238.888 Base-Backbone interact. energy: -0.779 local terms energy: -260.504779 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -52.170 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -81.156 Dist. restrs. and SS energy: -100.800 (S_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: 73 Temperature: 1.000000 Total energy: -850.538942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.538942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.738942 (E_RNA) where: Base-Base interactions energy: -505.292 where: short stacking energy: -212.011 Base-Backbone interact. energy: -0.343 local terms energy: -244.103376 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -70.451 Dist. restrs. and SS energy: -100.800 (S_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: 73 Temperature: 1.050000 Total energy: -871.996904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.996904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.196904 (E_RNA) where: Base-Base interactions energy: -540.640 where: short stacking energy: -213.465 Base-Backbone interact. energy: -2.571 local terms energy: -227.986354 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -63.380 Dist. restrs. and SS energy: -100.800 (S_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: 73 Temperature: 1.100000 Total energy: -818.685799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.685799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.685799 (E_RNA) where: Base-Base interactions energy: -489.456 where: short stacking energy: -208.784 Base-Backbone interact. energy: 0.352 local terms energy: -230.581040 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -717.230680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.230680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.230680 (E_RNA) where: Base-Base interactions energy: -397.009 where: short stacking energy: -177.633 Base-Backbone interact. energy: -0.303 local terms energy: -220.919185 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -755.552181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.552181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.352181 (E_RNA) where: Base-Base interactions energy: -434.157 where: short stacking energy: -202.719 Base-Backbone interact. energy: -0.888 local terms energy: -223.307401 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -65.484 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -686.736689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.736689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.336689 (E_RNA) where: Base-Base interactions energy: -392.808 where: short stacking energy: -160.289 Base-Backbone interact. energy: -1.319 local terms energy: -197.210345 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: -95.400 (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: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -570.634369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.634369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.634369 (E_RNA) where: Base-Base interactions energy: -300.101 where: short stacking energy: -127.998 Base-Backbone interact. energy: 1.175 local terms energy: -172.708769 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: -99.000 (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: 73 Temperature: 1.350000 Total energy: -557.000876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.000876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.200876 (E_RNA) where: Base-Base interactions energy: -310.194 where: short stacking energy: -138.691 Base-Backbone interact. energy: -0.271 local terms energy: -154.736545 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -27.506 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -931.428862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.428862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.628862 (E_RNA) where: Base-Base interactions energy: -566.483 where: short stacking energy: -248.540 Base-Backbone interact. energy: -0.424 local terms energy: -263.722004 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -80.059 Dist. restrs. and SS energy: -100.800 (S_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: 74 Temperature: 0.950000 Total energy: -910.531347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.531347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.731347 (E_RNA) where: Base-Base interactions energy: -552.234 where: short stacking energy: -226.576 Base-Backbone interact. energy: -1.111 local terms energy: -256.386601 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -68.004 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -899.791623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.791623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.991623 (E_RNA) where: Base-Base interactions energy: -542.491 where: short stacking energy: -236.123 Base-Backbone interact. energy: -0.582 local terms energy: -255.918070 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -75.809 Dist. restrs. and SS energy: -100.800 (S_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: 74 Temperature: 1.050000 Total energy: -848.048925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.048925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.248925 (E_RNA) where: Base-Base interactions energy: -494.506 where: short stacking energy: -211.282 Base-Backbone interact. energy: -0.774 local terms energy: -251.968498 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -74.903 Dist. restrs. and SS energy: -100.800 (S_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: 74 Temperature: 1.100000 Total energy: -802.798188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.798188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.998188 (E_RNA) where: Base-Base interactions energy: -479.466 where: short stacking energy: -181.908 Base-Backbone interact. energy: 4.246 local terms energy: -226.778480 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -54.832 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -720.046233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.046233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.246233 (E_RNA) where: Base-Base interactions energy: -412.487 where: short stacking energy: -166.788 Base-Backbone interact. energy: 0.573 local terms energy: -207.332250 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: -100.800 (S_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: -669.391392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.391392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.591392 (E_RNA) where: Base-Base interactions energy: -363.120 where: short stacking energy: -165.026 Base-Backbone interact. energy: 0.449 local terms energy: -205.919927 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -664.906275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.906275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.706275 (E_RNA) where: Base-Base interactions energy: -354.613 where: short stacking energy: -161.842 Base-Backbone interact. energy: 0.217 local terms energy: -213.310394 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -615.598673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.598673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.398673 (E_RNA) where: Base-Base interactions energy: -332.582 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.246 local terms energy: -185.571117 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -564.042804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.042804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.042804 (E_RNA) where: Base-Base interactions energy: -304.470 where: short stacking energy: -115.376 Base-Backbone interact. energy: 0.837 local terms energy: -161.409497 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -930.787812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.787812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.987812 (E_RNA) where: Base-Base interactions energy: -554.478 where: short stacking energy: -243.245 Base-Backbone interact. energy: -1.096 local terms energy: -274.414229 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -75.603 Dist. restrs. and SS energy: -100.800 (S_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: 75 Temperature: 0.950000 Total energy: -928.862454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.862454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.062454 (E_RNA) where: Base-Base interactions energy: -566.491 where: short stacking energy: -227.891 Base-Backbone interact. energy: 0.774 local terms energy: -262.346308 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -75.611 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -879.538719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.538719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.538719 (E_RNA) where: Base-Base interactions energy: -537.425 where: short stacking energy: -224.092 Base-Backbone interact. energy: -0.336 local terms energy: -242.776916 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -73.091 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -850.006719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.006719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.006719 (E_RNA) where: Base-Base interactions energy: -515.471 where: short stacking energy: -219.165 Base-Backbone interact. energy: -0.103 local terms energy: -235.432543 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -77.202 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -778.036086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.036086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.636086 (E_RNA) where: Base-Base interactions energy: -457.109 where: short stacking energy: -187.989 Base-Backbone interact. energy: -0.919 local terms energy: -224.607982 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -64.939 Dist. restrs. and SS energy: -95.400 (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: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -698.925079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.925079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.725079 (E_RNA) where: Base-Base interactions energy: -373.030 where: short stacking energy: -184.770 Base-Backbone interact. energy: -0.991 local terms energy: -227.704046 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -648.393670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.393670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.393670 (E_RNA) where: Base-Base interactions energy: -355.336 where: short stacking energy: -150.432 Base-Backbone interact. energy: -0.403 local terms energy: -193.655455 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: -99.000 (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: 75 Temperature: 1.250000 Total energy: -638.056495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.056495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.056495 (E_RNA) where: Base-Base interactions energy: -353.555 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.048 local terms energy: -185.454166 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -627.397144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.397144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.197144 (E_RNA) where: Base-Base interactions energy: -351.551 where: short stacking energy: -142.776 Base-Backbone interact. energy: 3.345 local terms energy: -181.990484 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -554.322760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.322760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.322760 (E_RNA) where: Base-Base interactions energy: -290.244 where: short stacking energy: -119.253 Base-Backbone interact. energy: -0.201 local terms energy: -164.878312 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -933.971380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.971380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.171380 (E_RNA) where: Base-Base interactions energy: -571.385 where: short stacking energy: -225.009 Base-Backbone interact. energy: -0.291 local terms energy: -261.495318 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -66.248 Dist. restrs. and SS energy: -100.800 (S_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: 76 Temperature: 0.950000 Total energy: -919.034118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.034118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.234118 (E_RNA) where: Base-Base interactions energy: -557.792 where: short stacking energy: -241.070 Base-Backbone interact. energy: -0.027 local terms energy: -260.414962 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -77.634 Dist. restrs. and SS energy: -100.800 (S_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: 76 Temperature: 1.000000 Total energy: -890.116530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.116530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.116530 (E_RNA) where: Base-Base interactions energy: -535.201 where: short stacking energy: -232.399 Base-Backbone interact. energy: -0.349 local terms energy: -255.566105 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -76.636 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -850.183637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.183637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.983637 (E_RNA) where: Base-Base interactions energy: -518.554 where: short stacking energy: -215.568 Base-Backbone interact. energy: 3.909 local terms energy: -238.338769 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -71.793 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -794.205847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.205847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.205847 (E_RNA) where: Base-Base interactions energy: -460.797 where: short stacking energy: -195.409 Base-Backbone interact. energy: -0.442 local terms energy: -233.967489 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -63.312 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -628.372963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.372963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.172963 (E_RNA) where: Base-Base interactions energy: -329.148 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.012 local terms energy: -202.012385 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -651.098784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.098784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.298784 (E_RNA) where: Base-Base interactions energy: -339.156 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.244 local terms energy: -210.898846 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -627.068649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.068649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.668649 (E_RNA) where: Base-Base interactions energy: -353.110 where: short stacking energy: -149.785 Base-Backbone interact. energy: -0.436 local terms energy: -178.122100 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -599.202766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.202766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.402766 (E_RNA) where: Base-Base interactions energy: -312.450 where: short stacking energy: -127.368 Base-Backbone interact. energy: 1.783 local terms energy: -187.735900 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -563.685299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.685299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.485299 (E_RNA) where: Base-Base interactions energy: -292.752 where: short stacking energy: -126.154 Base-Backbone interact. energy: 0.996 local terms energy: -174.729955 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -947.844542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.844542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.044543 (E_RNA) where: Base-Base interactions energy: -564.772 where: short stacking energy: -226.860 Base-Backbone interact. energy: -1.355 local terms energy: -280.917388 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -77.633 Dist. restrs. and SS energy: -100.800 (S_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: 77 Temperature: 0.950000 Total energy: -899.395443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.395443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.595443 (E_RNA) where: Base-Base interactions energy: -537.431 where: short stacking energy: -232.087 Base-Backbone interact. energy: 0.512 local terms energy: -261.676314 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -74.877 Dist. restrs. and SS energy: -100.800 (S_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: 77 Temperature: 1.000000 Total energy: -905.399091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.399091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.599091 (E_RNA) where: Base-Base interactions energy: -548.328 where: short stacking energy: -245.169 Base-Backbone interact. energy: -0.552 local terms energy: -255.718759 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -79.376 Dist. restrs. and SS energy: -100.800 (S_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: 77 Temperature: 1.050000 Total energy: -881.255951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.255951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.455951 (E_RNA) where: Base-Base interactions energy: -523.162 where: short stacking energy: -222.864 Base-Backbone interact. energy: -0.505 local terms energy: -256.789128 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -75.757 Dist. restrs. and SS energy: -100.800 (S_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: 77 Temperature: 1.100000 Total energy: -782.301711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.301711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.901711 (E_RNA) where: Base-Base interactions energy: -470.941 where: short stacking energy: -176.251 Base-Backbone interact. energy: -0.512 local terms energy: -215.448276 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -705.652216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.652216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.652216 (E_RNA) where: Base-Base interactions energy: -390.581 where: short stacking energy: -180.321 Base-Backbone interact. energy: -0.572 local terms energy: -215.498754 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -55.040 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -615.356650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.356650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.356650 (E_RNA) where: Base-Base interactions energy: -339.416 where: short stacking energy: -142.670 Base-Backbone interact. energy: 2.108 local terms energy: -179.048689 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -657.286029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.286029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.086029 (E_RNA) where: Base-Base interactions energy: -366.892 where: short stacking energy: -137.722 Base-Backbone interact. energy: -0.480 local terms energy: -192.714211 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -616.476974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.476974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.276974 (E_RNA) where: Base-Base interactions energy: -330.757 where: short stacking energy: -144.143 Base-Backbone interact. energy: 0.593 local terms energy: -189.113202 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -565.019857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.019857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.819857 (E_RNA) where: Base-Base interactions energy: -294.258 where: short stacking energy: -125.057 Base-Backbone interact. energy: -0.740 local terms energy: -172.821144 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -939.050115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.050115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.050115 (E_RNA) where: Base-Base interactions energy: -583.382 where: short stacking energy: -236.172 Base-Backbone interact. energy: -0.599 local terms energy: -256.068873 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -72.041 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -902.842794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.842794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.042794 (E_RNA) where: Base-Base interactions energy: -538.839 where: short stacking energy: -228.694 Base-Backbone interact. energy: -1.514 local terms energy: -261.690431 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -72.247 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -906.695784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.695784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.695784 (E_RNA) where: Base-Base interactions energy: -539.288 where: short stacking energy: -231.073 Base-Backbone interact. energy: -2.129 local terms energy: -266.278841 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -79.391 Dist. restrs. and SS energy: -99.000 (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: 78 Temperature: 1.050000 Total energy: -866.615727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.615727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.815727 (E_RNA) where: Base-Base interactions energy: -533.968 where: short stacking energy: -220.764 Base-Backbone interact. energy: -0.875 local terms energy: -230.973456 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -69.473 Dist. restrs. and SS energy: -100.800 (S_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: 78 Temperature: 1.100000 Total energy: -752.258625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.258625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.458625 (E_RNA) where: Base-Base interactions energy: -452.806 where: short stacking energy: -192.317 Base-Backbone interact. energy: -1.212 local terms energy: -197.440751 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -692.487257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.487257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.287257 (E_RNA) where: Base-Base interactions energy: -392.457 where: short stacking energy: -183.154 Base-Backbone interact. energy: 0.108 local terms energy: -202.938220 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: -97.200 (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: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -637.442782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.442782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.642782 (E_RNA) where: Base-Base interactions energy: -326.287 where: short stacking energy: -122.115 Base-Backbone interact. energy: -1.746 local terms energy: -208.609615 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -55.644 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -672.982736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.982736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.982736 (E_RNA) where: Base-Base interactions energy: -382.414 where: short stacking energy: -153.828 Base-Backbone interact. energy: -2.236 local terms energy: -189.332227 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: -99.000 (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: 78 Temperature: 1.300000 Total energy: -598.393175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.393175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.393175 (E_RNA) where: Base-Base interactions energy: -325.997 where: short stacking energy: -141.665 Base-Backbone interact. energy: -0.710 local terms energy: -172.685406 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: -99.000 (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: 78 Temperature: 1.350000 Total energy: -557.407510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.407510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.207510 (E_RNA) where: Base-Base interactions energy: -292.305 where: short stacking energy: -115.762 Base-Backbone interact. energy: -1.252 local terms energy: -166.651253 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -931.560029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.560029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.360029 (E_RNA) where: Base-Base interactions energy: -570.430 where: short stacking energy: -252.015 Base-Backbone interact. energy: -0.277 local terms energy: -263.653431 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -77.022 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -934.750567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.750567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.350567 (E_RNA) where: Base-Base interactions energy: -567.470 where: short stacking energy: -238.986 Base-Backbone interact. energy: -0.131 local terms energy: -271.749677 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -60.725 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -84.261 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -875.151052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.151052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.351052 (E_RNA) where: Base-Base interactions energy: -522.360 where: short stacking energy: -223.246 Base-Backbone interact. energy: 1.079 local terms energy: -253.069128 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -74.951 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -886.884911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.884911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.084911 (E_RNA) where: Base-Base interactions energy: -524.661 where: short stacking energy: -242.964 Base-Backbone interact. energy: -0.470 local terms energy: -260.954414 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -81.121 Dist. restrs. and SS energy: -100.800 (S_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: 79 Temperature: 1.100000 Total energy: -768.979148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.979148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.979148 (E_RNA) where: Base-Base interactions energy: -443.319 where: short stacking energy: -148.697 Base-Backbone interact. energy: 0.113 local terms energy: -226.773416 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -646.359127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.359127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.559127 (E_RNA) where: Base-Base interactions energy: -357.856 where: short stacking energy: -162.063 Base-Backbone interact. energy: 1.602 local terms energy: -189.305989 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -53.672 Dist. restrs. and SS energy: -100.800 (S_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: 79 Temperature: 1.200000 Total energy: -659.156460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.156460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.156460 (E_RNA) where: Base-Base interactions energy: -363.841 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.331 local terms energy: -195.984449 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -707.367833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.367833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.367833 (E_RNA) where: Base-Base interactions energy: -395.347 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.295 local terms energy: -212.726406 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: -99.000 (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: 79 Temperature: 1.300000 Total energy: -584.076119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.076119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.876119 (E_RNA) where: Base-Base interactions energy: -319.319 where: short stacking energy: -131.113 Base-Backbone interact. energy: -1.072 local terms energy: -166.485866 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -571.159398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.159398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.759398 (E_RNA) where: Base-Base interactions energy: -297.424 where: short stacking energy: -114.040 Base-Backbone interact. energy: -1.664 local terms energy: -176.671296 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -935.268657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.268657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.468657 (E_RNA) where: Base-Base interactions energy: -560.757 where: short stacking energy: -243.101 Base-Backbone interact. energy: -0.955 local terms energy: -272.756868 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -59.962 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -81.812 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -929.444405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.444405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.644405 (E_RNA) where: Base-Base interactions energy: -562.322 where: short stacking energy: -244.039 Base-Backbone interact. energy: -0.868 local terms energy: -265.454044 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -79.705 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -880.052354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.052354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.252354 (E_RNA) where: Base-Base interactions energy: -534.937 where: short stacking energy: -228.725 Base-Backbone interact. energy: -0.149 local terms energy: -244.166855 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -72.578 Dist. restrs. and SS energy: -100.800 (S_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: 80 Temperature: 1.050000 Total energy: -891.125233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.125233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.125233 (E_RNA) where: Base-Base interactions energy: -532.337 where: short stacking energy: -235.019 Base-Backbone interact. energy: -0.830 local terms energy: -258.958577 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -79.548 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -793.287096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.287096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.487096 (E_RNA) where: Base-Base interactions energy: -469.947 where: short stacking energy: -189.454 Base-Backbone interact. energy: -0.953 local terms energy: -221.587102 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -56.071 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -659.792738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.792738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.592738 (E_RNA) where: Base-Base interactions energy: -351.903 where: short stacking energy: -141.954 Base-Backbone interact. energy: -0.075 local terms energy: -210.614461 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -733.661658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.661658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.661658 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -191.726 Base-Backbone interact. energy: -1.082 local terms energy: -217.682318 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -61.295 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -627.969055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.969055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.169055 (E_RNA) where: Base-Base interactions energy: -343.014 where: short stacking energy: -143.452 Base-Backbone interact. energy: 0.720 local terms energy: -184.874750 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -548.148304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.148304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.148304 (E_RNA) where: Base-Base interactions energy: -280.849 where: short stacking energy: -109.940 Base-Backbone interact. energy: -2.905 local terms energy: -174.393706 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: -90.000 (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: 80 Temperature: 1.350000 Total energy: -578.705511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.905511 (E_RNA) where: Base-Base interactions energy: -297.459 where: short stacking energy: -126.580 Base-Backbone interact. energy: -0.293 local terms energy: -180.153331 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: -100.800 (S_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: 81 Temperature: 0.900000 Total energy: -947.726593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.726593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.726593 (E_RNA) where: Base-Base interactions energy: -567.905 where: short stacking energy: -246.798 Base-Backbone interact. energy: -1.222 local terms energy: -279.599010 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -59.058 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -76.959 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -900.125671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.125671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.125671 (E_RNA) where: Base-Base interactions energy: -554.356 where: short stacking energy: -232.014 Base-Backbone interact. energy: -0.419 local terms energy: -246.350725 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -66.932 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -914.820540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.820540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.020540 (E_RNA) where: Base-Base interactions energy: -540.590 where: short stacking energy: -231.075 Base-Backbone interact. energy: -0.950 local terms energy: -272.480321 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -78.314 Dist. restrs. and SS energy: -100.800 (S_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: 81 Temperature: 1.050000 Total energy: -891.867107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.867107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.867107 (E_RNA) where: Base-Base interactions energy: -536.974 where: short stacking energy: -246.206 Base-Backbone interact. energy: -0.721 local terms energy: -255.172524 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -83.180 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -816.622994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.622994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.822994 (E_RNA) where: Base-Base interactions energy: -495.489 where: short stacking energy: -191.025 Base-Backbone interact. energy: 3.465 local terms energy: -232.798622 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -731.265325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.265325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.465325 (E_RNA) where: Base-Base interactions energy: -438.276 where: short stacking energy: -184.958 Base-Backbone interact. energy: 2.357 local terms energy: -194.546316 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -655.365614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.365614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.365614 (E_RNA) where: Base-Base interactions energy: -369.997 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.445 local terms energy: -185.923211 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -637.658396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.658396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.058396 (E_RNA) where: Base-Base interactions energy: -349.432 where: short stacking energy: -150.153 Base-Backbone interact. energy: -0.736 local terms energy: -193.890997 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: -93.600 (S_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: -550.015612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.015612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.415612 (E_RNA) where: Base-Base interactions energy: -288.478 where: short stacking energy: -142.651 Base-Backbone interact. energy: -1.587 local terms energy: -166.351344 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -624.670833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.670833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.670833 (E_RNA) where: Base-Base interactions energy: -334.724 where: short stacking energy: -147.343 Base-Backbone interact. energy: 0.414 local terms energy: -191.360831 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -949.991498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.991498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.191498 (E_RNA) where: Base-Base interactions energy: -578.503 where: short stacking energy: -232.876 Base-Backbone interact. energy: -0.401 local terms energy: -270.288212 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -78.354 Dist. restrs. and SS energy: -100.800 (S_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: -895.064229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.064229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.264229 (E_RNA) where: Base-Base interactions energy: -535.486 where: short stacking energy: -238.981 Base-Backbone interact. energy: -0.121 local terms energy: -258.657644 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -79.319 Dist. restrs. and SS energy: -100.800 (S_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: 82 Temperature: 1.000000 Total energy: -899.537946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.537946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.337946 (E_RNA) where: Base-Base interactions energy: -530.998 where: short stacking energy: -230.739 Base-Backbone interact. energy: -0.933 local terms energy: -270.407068 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -71.572 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -891.637400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.637400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.837400 (E_RNA) where: Base-Base interactions energy: -538.504 where: short stacking energy: -237.605 Base-Backbone interact. energy: -0.061 local terms energy: -252.271892 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -80.199 Dist. restrs. and SS energy: -100.800 (S_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: 82 Temperature: 1.100000 Total energy: -846.837799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.837799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.837799 (E_RNA) where: Base-Base interactions energy: -506.153 where: short stacking energy: -211.660 Base-Backbone interact. energy: -0.580 local terms energy: -241.104491 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -74.615 Dist. restrs. and SS energy: -99.000 (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: 82 Temperature: 1.150000 Total energy: -715.310660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.310660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.310660 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -168.309 Base-Backbone interact. energy: 0.478 local terms energy: -208.754287 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -660.017549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.017549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.017549 (E_RNA) where: Base-Base interactions energy: -377.752 where: short stacking energy: -160.042 Base-Backbone interact. energy: 0.435 local terms energy: -183.700667 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -626.276289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.276289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.276289 (E_RNA) where: Base-Base interactions energy: -344.654 where: short stacking energy: -146.457 Base-Backbone interact. energy: 0.239 local terms energy: -182.860713 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: -99.000 (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: 82 Temperature: 1.300000 Total energy: -636.219370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.219370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.219370 (E_RNA) where: Base-Base interactions energy: -340.276 where: short stacking energy: -144.334 Base-Backbone interact. energy: -0.579 local terms energy: -196.364140 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: -99.000 (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: 82 Temperature: 1.350000 Total energy: -586.595989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.595989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.195989 (E_RNA) where: Base-Base interactions energy: -310.031 where: short stacking energy: -132.550 Base-Backbone interact. energy: 0.924 local terms energy: -182.088659 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -940.191779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.191779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.991779 (E_RNA) where: Base-Base interactions energy: -563.556 where: short stacking energy: -245.364 Base-Backbone interact. energy: -0.221 local terms energy: -279.214948 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -78.690 Dist. restrs. and SS energy: -97.200 (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: 83 Temperature: 0.950000 Total energy: -909.912553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.912553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.112553 (E_RNA) where: Base-Base interactions energy: -546.473 where: short stacking energy: -219.245 Base-Backbone interact. energy: -1.520 local terms energy: -261.119512 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -70.471 Dist. restrs. and SS energy: -100.800 (S_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: 83 Temperature: 1.000000 Total energy: -888.026770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.026770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.026770 (E_RNA) where: Base-Base interactions energy: -538.021 where: short stacking energy: -220.104 Base-Backbone interact. energy: -0.699 local terms energy: -250.306437 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -75.881 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -892.139750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.139750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.339750 (E_RNA) where: Base-Base interactions energy: -536.657 where: short stacking energy: -229.285 Base-Backbone interact. energy: -0.158 local terms energy: -254.524138 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -76.009 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -834.920030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.920030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.120030 (E_RNA) where: Base-Base interactions energy: -495.555 where: short stacking energy: -202.437 Base-Backbone interact. energy: -0.455 local terms energy: -238.110402 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -67.633 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -743.307136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.307136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.107136 (E_RNA) where: Base-Base interactions energy: -434.551 where: short stacking energy: -196.336 Base-Backbone interact. energy: 0.471 local terms energy: -212.027529 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -58.417 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -707.574575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.574575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.174575 (E_RNA) where: Base-Base interactions energy: -408.284 where: short stacking energy: -152.498 Base-Backbone interact. energy: -3.146 local terms energy: -200.743955 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -659.212006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.212006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.012006 (E_RNA) where: Base-Base interactions energy: -385.318 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.359 local terms energy: -176.334870 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: -97.200 (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: 83 Temperature: 1.300000 Total energy: -637.317582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.317582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.317582 (E_RNA) where: Base-Base interactions energy: -351.501 where: short stacking energy: -142.937 Base-Backbone interact. energy: 2.376 local terms energy: -189.192692 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: -99.000 (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: 83 Temperature: 1.350000 Total energy: -579.764763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.764763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.764763 (E_RNA) where: Base-Base interactions energy: -313.821 where: short stacking energy: -123.181 Base-Backbone interact. energy: -0.560 local terms energy: -175.383674 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -932.252897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.252897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.452897 (E_RNA) where: Base-Base interactions energy: -565.496 where: short stacking energy: -230.883 Base-Backbone interact. energy: -0.631 local terms energy: -265.326804 where: bonds (distance) C4'-P energy: -55.046 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -73.716 Dist. restrs. and SS energy: -100.800 (S_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: 84 Temperature: 0.950000 Total energy: -931.589740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.589740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.789740 (E_RNA) where: Base-Base interactions energy: -557.961 where: short stacking energy: -255.810 Base-Backbone interact. energy: -0.563 local terms energy: -272.265465 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -83.126 Dist. restrs. and SS energy: -100.800 (S_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: 84 Temperature: 1.000000 Total energy: -887.608561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.608561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.808561 (E_RNA) where: Base-Base interactions energy: -513.614 where: short stacking energy: -219.000 Base-Backbone interact. energy: -0.321 local terms energy: -272.874081 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -75.089 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -885.182738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.182738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.182738 (E_RNA) where: Base-Base interactions energy: -526.211 where: short stacking energy: -228.484 Base-Backbone interact. energy: -0.934 local terms energy: -259.037566 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -83.671 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -844.356009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.356009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.356009 (E_RNA) where: Base-Base interactions energy: -506.555 where: short stacking energy: -210.799 Base-Backbone interact. energy: -0.415 local terms energy: -238.385836 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -70.204 Dist. restrs. and SS energy: -99.000 (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: 84 Temperature: 1.150000 Total energy: -777.125949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.125949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.725949 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -184.169 Base-Backbone interact. energy: -1.264 local terms energy: -243.536683 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -54.299 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -59.416 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -740.551592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.551592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.751592 (E_RNA) where: Base-Base interactions energy: -423.443 where: short stacking energy: -178.433 Base-Backbone interact. energy: -0.643 local terms energy: -215.665603 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -55.553 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -612.794263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.794263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.394263 (E_RNA) where: Base-Base interactions energy: -332.406 where: short stacking energy: -139.447 Base-Backbone interact. energy: -0.777 local terms energy: -193.211123 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -628.852748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.852748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.852748 (E_RNA) where: Base-Base interactions energy: -347.834 where: short stacking energy: -152.915 Base-Backbone interact. energy: -1.349 local terms energy: -180.669482 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: -99.000 (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: 84 Temperature: 1.350000 Total energy: -564.224322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.224322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.824322 (E_RNA) where: Base-Base interactions energy: -309.487 where: short stacking energy: -127.371 Base-Backbone interact. energy: -1.678 local terms energy: -157.659492 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -942.093145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.093145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.093145 (E_RNA) where: Base-Base interactions energy: -567.832 where: short stacking energy: -245.101 Base-Backbone interact. energy: -0.980 local terms energy: -274.281822 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -73.533 Dist. restrs. and SS energy: -99.000 (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: 85 Temperature: 0.950000 Total energy: -909.972726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.972726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.172726 (E_RNA) where: Base-Base interactions energy: -556.684 where: short stacking energy: -249.058 Base-Backbone interact. energy: -0.027 local terms energy: -252.461847 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -82.230 Dist. restrs. and SS energy: -100.800 (S_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: -900.632888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.632888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.632888 (E_RNA) where: Base-Base interactions energy: -541.398 where: short stacking energy: -223.200 Base-Backbone interact. energy: -0.474 local terms energy: -259.760744 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -67.140 Dist. restrs. and SS energy: -99.000 (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: 85 Temperature: 1.050000 Total energy: -876.246815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.246815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.246815 (E_RNA) where: Base-Base interactions energy: -538.925 where: short stacking energy: -224.662 Base-Backbone interact. energy: 0.712 local terms energy: -239.034236 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -73.559 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -852.628507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.628507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.828507 (E_RNA) where: Base-Base interactions energy: -504.025 where: short stacking energy: -218.622 Base-Backbone interact. energy: -0.073 local terms energy: -247.730373 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -72.742 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -780.068178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.068178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.868178 (E_RNA) where: Base-Base interactions energy: -462.356 where: short stacking energy: -182.030 Base-Backbone interact. energy: -0.549 local terms energy: -219.963650 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -56.481 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -742.203477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.203477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.403477 (E_RNA) where: Base-Base interactions energy: -426.447 where: short stacking energy: -178.674 Base-Backbone interact. energy: -0.417 local terms energy: -214.539633 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -57.178 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -642.818707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.818707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.618707 (E_RNA) where: Base-Base interactions energy: -381.408 where: short stacking energy: -156.944 Base-Backbone interact. energy: 2.861 local terms energy: -167.071342 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -613.944256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.944256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.544256 (E_RNA) where: Base-Base interactions energy: -341.026 where: short stacking energy: -135.186 Base-Backbone interact. energy: -3.009 local terms energy: -174.509598 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -579.023406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.023406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.823406 (E_RNA) where: Base-Base interactions energy: -309.172 where: short stacking energy: -133.412 Base-Backbone interact. energy: -0.928 local terms energy: -171.723310 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -922.457846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.457846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.457846 (E_RNA) where: Base-Base interactions energy: -536.103 where: short stacking energy: -248.070 Base-Backbone interact. energy: -0.023 local terms energy: -287.331806 where: bonds (distance) C4'-P energy: -54.138 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -80.062 Dist. restrs. and SS energy: -99.000 (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: 86 Temperature: 0.950000 Total energy: -917.842852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.842852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.842852 (E_RNA) where: Base-Base interactions energy: -541.960 where: short stacking energy: -240.609 Base-Backbone interact. energy: -0.196 local terms energy: -276.687441 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -82.174 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -892.945746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.945746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.745746 (E_RNA) where: Base-Base interactions energy: -532.438 where: short stacking energy: -236.130 Base-Backbone interact. energy: -0.149 local terms energy: -263.158764 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -80.517 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -852.519329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.519329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.519329 (E_RNA) where: Base-Base interactions energy: -505.150 where: short stacking energy: -218.712 Base-Backbone interact. energy: -0.807 local terms energy: -247.562883 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -58.326 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -72.571 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -867.456630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.456630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.456630 (E_RNA) where: Base-Base interactions energy: -508.100 where: short stacking energy: -223.434 Base-Backbone interact. energy: -0.013 local terms energy: -260.343382 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -81.525 Dist. restrs. and SS energy: -99.000 (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: 86 Temperature: 1.150000 Total energy: -741.047885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.047885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.847885 (E_RNA) where: Base-Base interactions energy: -435.588 where: short stacking energy: -181.253 Base-Backbone interact. energy: -0.494 local terms energy: -207.765170 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -56.393 Dist. restrs. and SS energy: -97.200 (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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -664.892715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.892715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.892715 (E_RNA) where: Base-Base interactions energy: -348.971 where: short stacking energy: -152.821 Base-Backbone interact. energy: -1.672 local terms energy: -215.249623 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -746.796125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.796125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.996125 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -188.199 Base-Backbone interact. energy: -0.517 local terms energy: -211.790581 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -604.996094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.996094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.596094 (E_RNA) where: Base-Base interactions energy: -328.202 where: short stacking energy: -146.992 Base-Backbone interact. energy: -0.985 local terms energy: -180.408855 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -591.736524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.736524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.936524 (E_RNA) where: Base-Base interactions energy: -310.372 where: short stacking energy: -121.441 Base-Backbone interact. energy: -1.028 local terms energy: -179.536139 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: -100.800 (S_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: 87 Temperature: 0.900000 Total energy: -927.636556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.636556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.636556 (E_RNA) where: Base-Base interactions energy: -554.110 where: short stacking energy: -243.959 Base-Backbone interact. energy: -0.284 local terms energy: -274.242493 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -60.262 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -79.961 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -930.310300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.310300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.510300 (E_RNA) where: Base-Base interactions energy: -563.120 where: short stacking energy: -237.784 Base-Backbone interact. energy: -0.071 local terms energy: -266.319257 where: bonds (distance) C4'-P energy: -52.316 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -73.005 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -914.146256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.146256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.746256 (E_RNA) where: Base-Base interactions energy: -548.717 where: short stacking energy: -232.671 Base-Backbone interact. energy: -0.636 local terms energy: -269.393628 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -76.211 Dist. restrs. and SS energy: -95.400 (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: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -865.030308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.030308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.430308 (E_RNA) where: Base-Base interactions energy: -513.254 where: short stacking energy: -219.019 Base-Backbone interact. energy: -0.147 local terms energy: -258.029984 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -79.950 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -842.853088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.853088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.053088 (E_RNA) where: Base-Base interactions energy: -501.438 where: short stacking energy: -210.812 Base-Backbone interact. energy: -0.261 local terms energy: -240.353857 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -66.392 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -715.080956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.080956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.280956 (E_RNA) where: Base-Base interactions energy: -404.607 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.781 local terms energy: -208.892257 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -654.259540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.259540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.059540 (E_RNA) where: Base-Base interactions energy: -368.606 where: short stacking energy: -163.263 Base-Backbone interact. energy: -1.534 local terms energy: -186.919466 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -730.283939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.283939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.483939 (E_RNA) where: Base-Base interactions energy: -420.226 where: short stacking energy: -165.520 Base-Backbone interact. energy: 0.513 local terms energy: -218.771592 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -57.041 Dist. restrs. and SS energy: -91.800 (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: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -582.161686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.161686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.161686 (E_RNA) where: Base-Base interactions energy: -319.489 where: short stacking energy: -143.882 Base-Backbone interact. energy: 0.074 local terms energy: -163.746431 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: -99.000 (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: 87 Temperature: 1.350000 Total energy: -590.564395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.564395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.164395 (E_RNA) where: Base-Base interactions energy: -314.422 where: short stacking energy: -130.886 Base-Backbone interact. energy: 2.286 local terms energy: -183.028956 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -931.001316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.001316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.001316 (E_RNA) where: Base-Base interactions energy: -562.282 where: short stacking energy: -245.228 Base-Backbone interact. energy: -0.914 local terms energy: -268.805435 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -79.297 Dist. restrs. and SS energy: -99.000 (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: 88 Temperature: 0.950000 Total energy: -913.277137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.277137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.477137 (E_RNA) where: Base-Base interactions energy: -538.720 where: short stacking energy: -225.956 Base-Backbone interact. energy: -0.511 local terms energy: -273.245676 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -79.718 Dist. restrs. and SS energy: -100.800 (S_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: 88 Temperature: 1.000000 Total energy: -894.056457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.056457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.256457 (E_RNA) where: Base-Base interactions energy: -544.602 where: short stacking energy: -227.801 Base-Backbone interact. energy: -0.245 local terms energy: -248.408857 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -72.289 Dist. restrs. and SS energy: -100.800 (S_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: 88 Temperature: 1.050000 Total energy: -895.084180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.084180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.284180 (E_RNA) where: Base-Base interactions energy: -549.451 where: short stacking energy: -244.253 Base-Backbone interact. energy: -0.045 local terms energy: -244.787920 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -78.616 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -880.905009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.905009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.905009 (E_RNA) where: Base-Base interactions energy: -537.847 where: short stacking energy: -215.272 Base-Backbone interact. energy: -0.374 local terms energy: -243.683824 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -67.888 Dist. restrs. and SS energy: -99.000 (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: 88 Temperature: 1.150000 Total energy: -725.724136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.724136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.924136 (E_RNA) where: Base-Base interactions energy: -417.863 where: short stacking energy: -168.549 Base-Backbone interact. energy: -0.399 local terms energy: -206.661824 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -679.422657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.422657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.822657 (E_RNA) where: Base-Base interactions energy: -377.559 where: short stacking energy: -161.380 Base-Backbone interact. energy: 0.426 local terms energy: -208.689900 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -693.771254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.771254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.571254 (E_RNA) where: Base-Base interactions energy: -390.203 where: short stacking energy: -170.089 Base-Backbone interact. energy: 0.116 local terms energy: -206.483415 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -569.275434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.275434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.275434 (E_RNA) where: Base-Base interactions energy: -300.005 where: short stacking energy: -115.764 Base-Backbone interact. energy: -1.166 local terms energy: -169.104376 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: -99.000 (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: 88 Temperature: 1.350000 Total energy: -558.633345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.633345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.433345 (E_RNA) where: Base-Base interactions energy: -302.544 where: short stacking energy: -117.493 Base-Backbone interact. energy: -0.879 local terms energy: -158.011020 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -945.273160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.273160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.473160 (E_RNA) where: Base-Base interactions energy: -568.378 where: short stacking energy: -247.632 Base-Backbone interact. energy: -0.088 local terms energy: -276.007036 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -57.900 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -82.615 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -898.966719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.966719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.166719 (E_RNA) where: Base-Base interactions energy: -540.975 where: short stacking energy: -231.239 Base-Backbone interact. energy: -0.628 local terms energy: -256.564082 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -79.270 Dist. restrs. and SS energy: -100.800 (S_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: 89 Temperature: 1.000000 Total energy: -912.282861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.282861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.682861 (E_RNA) where: Base-Base interactions energy: -554.405 where: short stacking energy: -244.649 Base-Backbone interact. energy: 0.128 local terms energy: -264.405815 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -78.272 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -889.187865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.187865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.987865 (E_RNA) where: Base-Base interactions energy: -533.560 where: short stacking energy: -224.385 Base-Backbone interact. energy: -0.740 local terms energy: -257.687960 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -40.816 tors. eta vs tors. theta energy: -70.941 Dist. restrs. and SS energy: -97.200 (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: 89 Temperature: 1.100000 Total energy: -842.646140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.646140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.446140 (E_RNA) where: Base-Base interactions energy: -502.868 where: short stacking energy: -206.206 Base-Backbone interact. energy: 0.652 local terms energy: -243.229788 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -73.344 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -699.593099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.593099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.993099 (E_RNA) where: Base-Base interactions energy: -395.090 where: short stacking energy: -186.506 Base-Backbone interact. energy: -0.507 local terms energy: -210.396338 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -689.700158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.700158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.700158 (E_RNA) where: Base-Base interactions energy: -387.086 where: short stacking energy: -154.817 Base-Backbone interact. energy: -0.377 local terms energy: -203.237508 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -721.769419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.769419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.169419 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -191.741 Base-Backbone interact. energy: 0.452 local terms energy: -212.797009 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -56.426 Dist. restrs. and SS energy: -93.600 (S_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: 89 Temperature: 1.300000 Total energy: -631.441641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.441641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.641641 (E_RNA) where: Base-Base interactions energy: -351.640 where: short stacking energy: -146.405 Base-Backbone interact. energy: 0.566 local terms energy: -179.567694 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -578.704134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.704134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.504134 (E_RNA) where: Base-Base interactions energy: -317.438 where: short stacking energy: -127.763 Base-Backbone interact. energy: 4.149 local terms energy: -168.215002 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -946.526849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.526849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.526849 (E_RNA) where: Base-Base interactions energy: -580.746 where: short stacking energy: -250.094 Base-Backbone interact. energy: -0.106 local terms energy: -266.675406 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -80.980 Dist. restrs. and SS energy: -99.000 (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: 90 Temperature: 0.950000 Total energy: -892.607077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.607077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.607077 (E_RNA) where: Base-Base interactions energy: -549.913 where: short stacking energy: -227.898 Base-Backbone interact. energy: -0.148 local terms energy: -243.547036 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -74.430 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -901.490671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.490671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.490671 (E_RNA) where: Base-Base interactions energy: -543.573 where: short stacking energy: -241.985 Base-Backbone interact. energy: -0.496 local terms energy: -258.422235 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -79.094 Dist. restrs. and SS energy: -99.000 (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: 90 Temperature: 1.050000 Total energy: -853.060650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.060650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.660650 (E_RNA) where: Base-Base interactions energy: -516.444 where: short stacking energy: -223.287 Base-Backbone interact. energy: -0.160 local terms energy: -241.056286 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -68.509 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -834.979799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.979799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.979799 (E_RNA) where: Base-Base interactions energy: -492.460 where: short stacking energy: -210.577 Base-Backbone interact. energy: 0.921 local terms energy: -244.441240 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -70.655 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -712.908306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.908306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.508306 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -162.179 Base-Backbone interact. energy: -3.045 local terms energy: -219.644396 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -718.820630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.820630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.820630 (E_RNA) where: Base-Base interactions energy: -423.511 where: short stacking energy: -174.646 Base-Backbone interact. energy: 2.468 local terms energy: -198.778409 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -56.763 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -679.266435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.266435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066435 (E_RNA) where: Base-Base interactions energy: -382.490 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.717 local terms energy: -198.859974 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -596.414373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.414373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.814373 (E_RNA) where: Base-Base interactions energy: -322.195 where: short stacking energy: -144.598 Base-Backbone interact. energy: -1.957 local terms energy: -178.662490 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -559.681419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.681419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.481419 (E_RNA) where: Base-Base interactions energy: -302.357 where: short stacking energy: -107.168 Base-Backbone interact. energy: -0.141 local terms energy: -159.983638 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -931.480873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.480873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.680873 (E_RNA) where: Base-Base interactions energy: -578.761 where: short stacking energy: -249.962 Base-Backbone interact. energy: 0.030 local terms energy: -251.949526 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -75.408 Dist. restrs. and SS energy: -100.800 (S_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: 91 Temperature: 0.950000 Total energy: -924.034591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.034591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.834591 (E_RNA) where: Base-Base interactions energy: -559.657 where: short stacking energy: -248.491 Base-Backbone interact. energy: -0.243 local terms energy: -266.935097 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -76.338 Dist. restrs. and SS energy: -97.200 (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: 91 Temperature: 1.000000 Total energy: -887.766722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.766722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.966722 (E_RNA) where: Base-Base interactions energy: -531.467 where: short stacking energy: -219.704 Base-Backbone interact. energy: -1.285 local terms energy: -254.214418 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -72.959 Dist. restrs. and SS energy: -100.800 (S_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: 91 Temperature: 1.050000 Total energy: -862.009200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.009200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.209200 (E_RNA) where: Base-Base interactions energy: -515.072 where: short stacking energy: -215.843 Base-Backbone interact. energy: -0.015 local terms energy: -246.122030 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -70.330 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -849.368286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.368286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.368286 (E_RNA) where: Base-Base interactions energy: -514.711 where: short stacking energy: -217.084 Base-Backbone interact. energy: 0.127 local terms energy: -235.783526 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -72.963 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -760.565778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.565778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.565778 (E_RNA) where: Base-Base interactions energy: -447.519 where: short stacking energy: -194.561 Base-Backbone interact. energy: -0.493 local terms energy: -213.552895 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -63.830 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -711.556231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.556231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.556231 (E_RNA) where: Base-Base interactions energy: -391.385 where: short stacking energy: -181.878 Base-Backbone interact. energy: 0.773 local terms energy: -221.944135 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: -99.000 (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: 91 Temperature: 1.250000 Total energy: -619.940274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.940274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.940274 (E_RNA) where: Base-Base interactions energy: -337.789 where: short stacking energy: -134.277 Base-Backbone interact. energy: 1.655 local terms energy: -184.805753 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -626.725670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.725670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.725670 (E_RNA) where: Base-Base interactions energy: -334.649 where: short stacking energy: -128.459 Base-Backbone interact. energy: 0.724 local terms energy: -193.800665 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: -99.000 (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: 91 Temperature: 1.350000 Total energy: -562.467041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.467041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.867041 (E_RNA) where: Base-Base interactions energy: -287.198 where: short stacking energy: -121.246 Base-Backbone interact. energy: 0.704 local terms energy: -182.373621 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -952.637109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.637109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.837109 (E_RNA) where: Base-Base interactions energy: -573.664 where: short stacking energy: -249.994 Base-Backbone interact. energy: 0.345 local terms energy: -278.517844 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -59.061 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -79.328 Dist. restrs. and SS energy: -100.800 (S_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: 92 Temperature: 0.950000 Total energy: -908.234729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.234729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.234729 (E_RNA) where: Base-Base interactions energy: -539.472 where: short stacking energy: -230.987 Base-Backbone interact. energy: -0.841 local terms energy: -268.921340 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -82.226 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -884.550451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.550451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.750451 (E_RNA) where: Base-Base interactions energy: -524.662 where: short stacking energy: -203.048 Base-Backbone interact. energy: -1.174 local terms energy: -257.913973 where: bonds (distance) C4'-P energy: -52.607 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -54.862 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -66.756 Dist. restrs. and SS energy: -100.800 (S_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: -851.035683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.035683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.435683 (E_RNA) where: Base-Base interactions energy: -504.644 where: short stacking energy: -223.347 Base-Backbone interact. energy: -0.730 local terms energy: -252.061649 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -71.206 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -799.163794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.163794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.363794 (E_RNA) where: Base-Base interactions energy: -469.723 where: short stacking energy: -190.971 Base-Backbone interact. energy: 2.415 local terms energy: -231.055500 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -53.951 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -833.436791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.436791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.436791 (E_RNA) where: Base-Base interactions energy: -490.449 where: short stacking energy: -217.641 Base-Backbone interact. energy: -0.421 local terms energy: -243.566192 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -69.518 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -643.068743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.068743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.668743 (E_RNA) where: Base-Base interactions energy: -354.940 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.688 local terms energy: -192.040462 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -662.982472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.982472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.182472 (E_RNA) where: Base-Base interactions energy: -369.707 where: short stacking energy: -156.031 Base-Backbone interact. energy: -0.647 local terms energy: -191.828411 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -599.234977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.234977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.234977 (E_RNA) where: Base-Base interactions energy: -312.148 where: short stacking energy: -129.176 Base-Backbone interact. energy: -0.701 local terms energy: -187.385458 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: -99.000 (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: 92 Temperature: 1.350000 Total energy: -557.257330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.257330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.057330 (E_RNA) where: Base-Base interactions energy: -291.687 where: short stacking energy: -121.674 Base-Backbone interact. energy: -0.543 local terms energy: -167.827126 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -941.669943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.669943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.869943 (E_RNA) where: Base-Base interactions energy: -557.992 where: short stacking energy: -243.083 Base-Backbone interact. energy: -0.314 local terms energy: -282.564089 where: bonds (distance) C4'-P energy: -54.863 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -83.799 Dist. restrs. and SS energy: -100.800 (S_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: 93 Temperature: 0.950000 Total energy: -908.060074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.060074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.260074 (E_RNA) where: Base-Base interactions energy: -540.615 where: short stacking energy: -221.418 Base-Backbone interact. energy: -0.426 local terms energy: -266.218661 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -61.134 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -70.037 Dist. restrs. and SS energy: -100.800 (S_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: 93 Temperature: 1.000000 Total energy: -899.252133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.252133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.452133 (E_RNA) where: Base-Base interactions energy: -551.228 where: short stacking energy: -223.278 Base-Backbone interact. energy: -0.187 local terms energy: -247.037840 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -73.935 Dist. restrs. and SS energy: -100.800 (S_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: 93 Temperature: 1.050000 Total energy: -817.031251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.031251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.831251 (E_RNA) where: Base-Base interactions energy: -477.851 where: short stacking energy: -221.262 Base-Backbone interact. energy: 0.092 local terms energy: -242.073157 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -61.362 Dist. restrs. and SS energy: -97.200 (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: 93 Temperature: 1.100000 Total energy: -829.523843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.523843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.523843 (E_RNA) where: Base-Base interactions energy: -507.027 where: short stacking energy: -203.967 Base-Backbone interact. energy: 0.830 local terms energy: -224.327011 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -67.791 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -831.405307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.405307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.405307 (E_RNA) where: Base-Base interactions energy: -497.571 where: short stacking energy: -202.389 Base-Backbone interact. energy: -1.154 local terms energy: -233.680044 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -73.921 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -596.705692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.705692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.705692 (E_RNA) where: Base-Base interactions energy: -309.424 where: short stacking energy: -127.267 Base-Backbone interact. energy: 2.128 local terms energy: -190.409665 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -662.559045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.559045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.359045 (E_RNA) where: Base-Base interactions energy: -368.891 where: short stacking energy: -149.273 Base-Backbone interact. energy: -0.992 local terms energy: -195.475229 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -584.459186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.459186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.259186 (E_RNA) where: Base-Base interactions energy: -323.370 where: short stacking energy: -126.000 Base-Backbone interact. energy: 0.348 local terms energy: -164.237502 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -562.286438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.286438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.286438 (E_RNA) where: Base-Base interactions energy: -298.815 where: short stacking energy: -115.547 Base-Backbone interact. energy: 2.990 local terms energy: -167.461201 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -927.603607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.603607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.803607 (E_RNA) where: Base-Base interactions energy: -550.287 where: short stacking energy: -256.415 Base-Backbone interact. energy: -0.520 local terms energy: -275.995910 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -77.440 Dist. restrs. and SS energy: -100.800 (S_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: 94 Temperature: 0.950000 Total energy: -920.646500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.646500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.846500 (E_RNA) where: Base-Base interactions energy: -545.119 where: short stacking energy: -230.592 Base-Backbone interact. energy: -0.184 local terms energy: -274.543434 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -82.587 Dist. restrs. and SS energy: -100.800 (S_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: 94 Temperature: 1.000000 Total energy: -895.902962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.902962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.702962 (E_RNA) where: Base-Base interactions energy: -535.884 where: short stacking energy: -226.616 Base-Backbone interact. energy: -0.105 local terms energy: -262.713650 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -43.177 tors. eta vs tors. theta energy: -77.886 Dist. restrs. and SS energy: -97.200 (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: 94 Temperature: 1.050000 Total energy: -812.386032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.386032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.386032 (E_RNA) where: Base-Base interactions energy: -481.157 where: short stacking energy: -199.113 Base-Backbone interact. energy: -0.645 local terms energy: -231.584329 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -62.967 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -853.612828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.612828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.612828 (E_RNA) where: Base-Base interactions energy: -519.636 where: short stacking energy: -221.679 Base-Backbone interact. energy: 0.962 local terms energy: -235.938995 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -73.109 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -834.905165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.905165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.905165 (E_RNA) where: Base-Base interactions energy: -492.797 where: short stacking energy: -202.748 Base-Backbone interact. energy: -0.158 local terms energy: -242.949938 where: bonds (distance) C4'-P energy: -54.478 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -75.923 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -669.161799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.161799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.961799 (E_RNA) where: Base-Base interactions energy: -374.840 where: short stacking energy: -168.062 Base-Backbone interact. energy: -1.269 local terms energy: -195.852776 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -590.072068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.072068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.272068 (E_RNA) where: Base-Base interactions energy: -328.774 where: short stacking energy: -131.029 Base-Backbone interact. energy: -0.393 local terms energy: -160.104635 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -601.751567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.751567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.351567 (E_RNA) where: Base-Base interactions energy: -324.983 where: short stacking energy: -140.988 Base-Backbone interact. energy: -1.442 local terms energy: -179.926783 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -29.693 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -587.136062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.136062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.936062 (E_RNA) where: Base-Base interactions energy: -305.700 where: short stacking energy: -117.408 Base-Backbone interact. energy: -2.602 local terms energy: -181.634400 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -931.325001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.325001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.525001 (E_RNA) where: Base-Base interactions energy: -564.467 where: short stacking energy: -244.887 Base-Backbone interact. energy: -2.721 local terms energy: -263.336973 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -84.067 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -917.746579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.746579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.746579 (E_RNA) where: Base-Base interactions energy: -548.448 where: short stacking energy: -237.495 Base-Backbone interact. energy: -0.271 local terms energy: -270.027234 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -76.710 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -896.245903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.245903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.045903 (E_RNA) where: Base-Base interactions energy: -530.341 where: short stacking energy: -224.332 Base-Backbone interact. energy: -0.053 local terms energy: -268.652104 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -46.082 tors. eta vs tors. theta energy: -75.017 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -871.944707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.944707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.144707 (E_RNA) where: Base-Base interactions energy: -522.731 where: short stacking energy: -220.371 Base-Backbone interact. energy: -0.735 local terms energy: -247.678434 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -69.947 Dist. restrs. and SS energy: -100.800 (S_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: 95 Temperature: 1.100000 Total energy: -747.103440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.103440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.703440 (E_RNA) where: Base-Base interactions energy: -407.880 where: short stacking energy: -176.326 Base-Backbone interact. energy: -1.440 local terms energy: -242.383409 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -59.538 Dist. restrs. and SS energy: -95.400 (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: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -800.708704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.708704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.708704 (E_RNA) where: Base-Base interactions energy: -482.408 where: short stacking energy: -185.047 Base-Backbone interact. energy: 0.864 local terms energy: -220.164073 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -632.823125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.823125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.023125 (E_RNA) where: Base-Base interactions energy: -342.026 where: short stacking energy: -140.173 Base-Backbone interact. energy: 0.632 local terms energy: -190.628695 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -602.320983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.320983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.520983 (E_RNA) where: Base-Base interactions energy: -318.761 where: short stacking energy: -114.069 Base-Backbone interact. energy: -0.334 local terms energy: -182.426559 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -593.013842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.013842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.213842 (E_RNA) where: Base-Base interactions energy: -308.134 where: short stacking energy: -127.065 Base-Backbone interact. energy: -2.644 local terms energy: -181.435563 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -605.302502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.302502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.102502 (E_RNA) where: Base-Base interactions energy: -330.982 where: short stacking energy: -149.731 Base-Backbone interact. energy: 5.971 local terms energy: -183.091174 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -929.251129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.251129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.251129 (E_RNA) where: Base-Base interactions energy: -567.483 where: short stacking energy: -240.065 Base-Backbone interact. energy: -0.718 local terms energy: -262.050021 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -74.834 Dist. restrs. and SS energy: -99.000 (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: 96 Temperature: 0.950000 Total energy: -913.279656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.279656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.479656 (E_RNA) where: Base-Base interactions energy: -560.371 where: short stacking energy: -239.646 Base-Backbone interact. energy: 2.318 local terms energy: -254.425830 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -79.003 Dist. restrs. and SS energy: -100.800 (S_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: 96 Temperature: 1.000000 Total energy: -892.237319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.237319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.437319 (E_RNA) where: Base-Base interactions energy: -533.412 where: short stacking energy: -221.978 Base-Backbone interact. energy: -0.453 local terms energy: -257.572848 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -73.436 Dist. restrs. and SS energy: -100.800 (S_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: -866.928102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.928102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.128102 (E_RNA) where: Base-Base interactions energy: -524.577 where: short stacking energy: -215.000 Base-Backbone interact. energy: -0.159 local terms energy: -241.391771 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -65.974 Dist. restrs. and SS energy: -100.800 (S_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: -811.342892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.342892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.942892 (E_RNA) where: Base-Base interactions energy: -464.716 where: short stacking energy: -199.123 Base-Backbone interact. energy: -0.564 local terms energy: -250.662510 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -64.778 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -691.174018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.174018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.174018 (E_RNA) where: Base-Base interactions energy: -391.204 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.513 local terms energy: -200.456881 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -642.900477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.900477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.700477 (E_RNA) where: Base-Base interactions energy: -357.842 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.598 local terms energy: -187.260949 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -617.625994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.625994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.625994 (E_RNA) where: Base-Base interactions energy: -316.295 where: short stacking energy: -140.482 Base-Backbone interact. energy: -0.949 local terms energy: -201.382164 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -612.264268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.264268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.464268 (E_RNA) where: Base-Base interactions energy: -328.641 where: short stacking energy: -134.541 Base-Backbone interact. energy: 1.260 local terms energy: -184.083179 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -557.793244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.793244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.593244 (E_RNA) where: Base-Base interactions energy: -297.319 where: short stacking energy: -133.942 Base-Backbone interact. energy: 2.068 local terms energy: -165.342038 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -935.475459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.475459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.475459 (E_RNA) where: Base-Base interactions energy: -560.067 where: short stacking energy: -240.000 Base-Backbone interact. energy: -0.655 local terms energy: -275.753384 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -83.237 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -918.931286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.931286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.931286 (E_RNA) where: Base-Base interactions energy: -556.708 where: short stacking energy: -236.088 Base-Backbone interact. energy: 0.873 local terms energy: -264.096546 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -77.151 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -923.791300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.791300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.991300 (E_RNA) where: Base-Base interactions energy: -552.154 where: short stacking energy: -242.619 Base-Backbone interact. energy: -0.154 local terms energy: -270.683494 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -81.971 Dist. restrs. and SS energy: -100.800 (S_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: -856.894538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.894538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.094538 (E_RNA) where: Base-Base interactions energy: -523.186 where: short stacking energy: -215.056 Base-Backbone interact. energy: 2.589 local terms energy: -235.497211 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -66.602 Dist. restrs. and SS energy: -100.800 (S_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: -830.806547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.806547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.606547 (E_RNA) where: Base-Base interactions energy: -494.391 where: short stacking energy: -212.779 Base-Backbone interact. energy: -1.645 local terms energy: -237.570551 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -65.587 Dist. restrs. and SS energy: -97.200 (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: 97 Temperature: 1.150000 Total energy: -732.616936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.616936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.616936 (E_RNA) where: Base-Base interactions energy: -415.562 where: short stacking energy: -195.918 Base-Backbone interact. energy: -0.316 local terms energy: -217.739319 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -63.322 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -642.874923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.874923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.874923 (E_RNA) where: Base-Base interactions energy: -362.906 where: short stacking energy: -148.627 Base-Backbone interact. energy: 0.386 local terms energy: -181.354132 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -637.525913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.525913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.325913 (E_RNA) where: Base-Base interactions energy: -352.785 where: short stacking energy: -152.527 Base-Backbone interact. energy: -1.748 local terms energy: -185.793215 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: -97.200 (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: 97 Temperature: 1.300000 Total energy: -604.823087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.823087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.823087 (E_RNA) where: Base-Base interactions energy: -313.052 where: short stacking energy: -139.995 Base-Backbone interact. energy: 1.490 local terms energy: -194.261765 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: -99.000 (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: 97 Temperature: 1.350000 Total energy: -587.989492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.989492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.189492 (E_RNA) where: Base-Base interactions energy: -320.560 where: short stacking energy: -141.094 Base-Backbone interact. energy: -0.524 local terms energy: -166.105571 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: -100.800 (S_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: 98 Temperature: 0.900000 Total energy: -941.660164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.660164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.660164 (E_RNA) where: Base-Base interactions energy: -561.661 where: short stacking energy: -251.333 Base-Backbone interact. energy: -0.025 local terms energy: -280.974923 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -81.663 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -912.418283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.418283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.618283 (E_RNA) where: Base-Base interactions energy: -549.692 where: short stacking energy: -236.687 Base-Backbone interact. energy: -0.737 local terms energy: -261.189593 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -73.446 Dist. restrs. and SS energy: -100.800 (S_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: 98 Temperature: 1.000000 Total energy: -910.110962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.110962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.110962 (E_RNA) where: Base-Base interactions energy: -539.546 where: short stacking energy: -243.030 Base-Backbone interact. energy: -0.047 local terms energy: -271.517871 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -85.361 Dist. restrs. and SS energy: -99.000 (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: 98 Temperature: 1.050000 Total energy: -863.860360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.860360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.060360 (E_RNA) where: Base-Base interactions energy: -536.663 where: short stacking energy: -220.591 Base-Backbone interact. energy: -1.639 local terms energy: -224.758772 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -72.519 Dist. restrs. and SS energy: -100.800 (S_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: -822.327802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.327802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.127802 (E_RNA) where: Base-Base interactions energy: -484.256 where: short stacking energy: -199.805 Base-Backbone interact. energy: -0.761 local terms energy: -240.110193 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -63.851 Dist. restrs. and SS energy: -97.200 (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: 98 Temperature: 1.150000 Total energy: -720.473737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.473737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.673737 (E_RNA) where: Base-Base interactions energy: -393.521 where: short stacking energy: -183.783 Base-Backbone interact. energy: -1.313 local terms energy: -224.839058 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -58.952 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -673.785045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.785045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.785045 (E_RNA) where: Base-Base interactions energy: -366.396 where: short stacking energy: -147.318 Base-Backbone interact. energy: 0.432 local terms energy: -208.820590 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -645.679538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.679538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.679538 (E_RNA) where: Base-Base interactions energy: -352.991 where: short stacking energy: -149.430 Base-Backbone interact. energy: -0.364 local terms energy: -193.324948 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -624.575408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.575408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.375408 (E_RNA) where: Base-Base interactions energy: -336.417 where: short stacking energy: -149.415 Base-Backbone interact. energy: -1.043 local terms energy: -189.914764 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -581.943162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.943162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.143162 (E_RNA) where: Base-Base interactions energy: -317.838 where: short stacking energy: -124.990 Base-Backbone interact. energy: -0.722 local terms energy: -171.583378 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: -91.800 (S_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: 99 Temperature: 0.900000 Total energy: -937.138662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.138662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.338662 (E_RNA) where: Base-Base interactions energy: -568.201 where: short stacking energy: -248.883 Base-Backbone interact. energy: 0.089 local terms energy: -268.226331 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -77.886 Dist. restrs. and SS energy: -100.800 (S_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: 99 Temperature: 0.950000 Total energy: -895.694734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.694734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.894734 (E_RNA) where: Base-Base interactions energy: -536.319 where: short stacking energy: -235.899 Base-Backbone interact. energy: 0.878 local terms energy: -259.454415 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -78.262 Dist. restrs. and SS energy: -100.800 (S_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: 99 Temperature: 1.000000 Total energy: -894.408362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.408362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.608362 (E_RNA) where: Base-Base interactions energy: -548.863 where: short stacking energy: -230.521 Base-Backbone interact. energy: -0.732 local terms energy: -244.012963 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -72.543 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -858.730019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.730019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.530019 (E_RNA) where: Base-Base interactions energy: -518.333 where: short stacking energy: -229.017 Base-Backbone interact. energy: -0.764 local terms energy: -242.432624 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -67.583 Dist. restrs. and SS energy: -97.200 (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: 99 Temperature: 1.100000 Total energy: -827.196798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.196798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.996798 (E_RNA) where: Base-Base interactions energy: -484.390 where: short stacking energy: -204.171 Base-Backbone interact. energy: -1.814 local terms energy: -243.792334 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -72.035 Dist. restrs. and SS energy: -97.200 (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: 99 Temperature: 1.150000 Total energy: -730.580518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.580518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.580518 (E_RNA) where: Base-Base interactions energy: -406.957 where: short stacking energy: -181.931 Base-Backbone interact. energy: 0.739 local terms energy: -225.361983 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -53.252 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -676.810556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.810556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.810556 (E_RNA) where: Base-Base interactions energy: -384.990 where: short stacking energy: -153.276 Base-Backbone interact. energy: -2.616 local terms energy: -190.205180 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -662.523787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.523787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.323787 (E_RNA) where: Base-Base interactions energy: -369.746 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.704 local terms energy: -194.874135 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -612.241429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.241429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.241429 (E_RNA) where: Base-Base interactions energy: -324.973 where: short stacking energy: -135.982 Base-Backbone interact. energy: -0.914 local terms energy: -187.353601 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: -99.000 (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: 99 Temperature: 1.350000 Total energy: -583.502540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.502540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.102540 (E_RNA) where: Base-Base interactions energy: -330.743 where: short stacking energy: -130.886 Base-Backbone interact. energy: -0.877 local terms energy: -156.482091 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -932.419303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.419303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.619303 (E_RNA) where: Base-Base interactions energy: -557.844 where: short stacking energy: -252.134 Base-Backbone interact. energy: -0.769 local terms energy: -273.006087 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -78.417 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -921.853886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.853886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.053886 (E_RNA) where: Base-Base interactions energy: -565.966 where: short stacking energy: -227.105 Base-Backbone interact. energy: -0.729 local terms energy: -254.358694 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -69.397 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -897.759798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.759798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.759798 (E_RNA) where: Base-Base interactions energy: -552.395 where: short stacking energy: -243.600 Base-Backbone interact. energy: -0.080 local terms energy: -246.285444 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -77.930 Dist. restrs. and SS energy: -99.000 (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: 100 Temperature: 1.050000 Total energy: -866.706751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.706751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.506751 (E_RNA) where: Base-Base interactions energy: -516.190 where: short stacking energy: -234.923 Base-Backbone interact. energy: -0.254 local terms energy: -253.062112 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -76.961 Dist. restrs. and SS energy: -97.200 (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: 100 Temperature: 1.100000 Total energy: -859.003731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.003731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.003731 (E_RNA) where: Base-Base interactions energy: -536.442 where: short stacking energy: -226.053 Base-Backbone interact. energy: -1.387 local terms energy: -222.175356 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -69.659 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -694.285048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.285048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.085048 (E_RNA) where: Base-Base interactions energy: -369.268 where: short stacking energy: -178.123 Base-Backbone interact. energy: -0.319 local terms energy: -227.498394 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: -97.200 (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: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -707.741810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.741810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.741810 (E_RNA) where: Base-Base interactions energy: -400.169 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.778 local terms energy: -207.794893 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -669.409005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.409005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.209005 (E_RNA) where: Base-Base interactions energy: -364.112 where: short stacking energy: -168.124 Base-Backbone interact. energy: 1.272 local terms energy: -209.368500 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -602.755495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.755495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.755495 (E_RNA) where: Base-Base interactions energy: -317.155 where: short stacking energy: -141.668 Base-Backbone interact. energy: -0.739 local terms energy: -185.861529 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: -99.000 (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: 100 Temperature: 1.350000 Total energy: -555.596142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.596142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.596142 (E_RNA) where: Base-Base interactions energy: -282.804 where: short stacking energy: -116.329 Base-Backbone interact. energy: -1.412 local terms energy: -172.380042 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -946.678389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.678389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.878389 (E_RNA) where: Base-Base interactions energy: -564.194 where: short stacking energy: -255.686 Base-Backbone interact. energy: -1.041 local terms energy: -280.643760 where: bonds (distance) C4'-P energy: -53.461 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -43.826 tors. eta vs tors. theta energy: -83.981 Dist. restrs. and SS energy: -100.800 (S_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: 101 Temperature: 0.950000 Total energy: -916.892715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.892715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.092715 (E_RNA) where: Base-Base interactions energy: -555.555 where: short stacking energy: -234.101 Base-Backbone interact. energy: -2.408 local terms energy: -258.129982 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -75.572 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -887.896728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.896728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.096728 (E_RNA) where: Base-Base interactions energy: -538.066 where: short stacking energy: -217.280 Base-Backbone interact. energy: -0.503 local terms energy: -248.527067 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -70.499 Dist. restrs. and SS energy: -100.800 (S_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: -893.681677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.681677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.681677 (E_RNA) where: Base-Base interactions energy: -547.232 where: short stacking energy: -219.453 Base-Backbone interact. energy: 0.068 local terms energy: -247.517665 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -71.167 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -851.480411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.480411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.280411 (E_RNA) where: Base-Base interactions energy: -499.367 where: short stacking energy: -215.761 Base-Backbone interact. energy: 0.070 local terms energy: -254.983720 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -59.069 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -72.227 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -718.701721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.701721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.901721 (E_RNA) where: Base-Base interactions energy: -407.341 where: short stacking energy: -174.577 Base-Backbone interact. energy: 0.403 local terms energy: -210.963721 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: -100.800 (S_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: 101 Temperature: 1.200000 Total energy: -683.968680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.968680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.168680 (E_RNA) where: Base-Base interactions energy: -379.868 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.599 local terms energy: -202.701712 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -652.203256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.203256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.203256 (E_RNA) where: Base-Base interactions energy: -363.337 where: short stacking energy: -136.171 Base-Backbone interact. energy: 1.452 local terms energy: -191.317667 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -612.478627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.478627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.278627 (E_RNA) where: Base-Base interactions energy: -340.981 where: short stacking energy: -139.438 Base-Backbone interact. energy: -0.049 local terms energy: -174.248325 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -532.820986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.820986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.420986 (E_RNA) where: Base-Base interactions energy: -285.601 where: short stacking energy: -105.132 Base-Backbone interact. energy: 0.361 local terms energy: -152.180654 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -935.598960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.598960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.598960 (E_RNA) where: Base-Base interactions energy: -563.715 where: short stacking energy: -254.635 Base-Backbone interact. energy: -1.354 local terms energy: -271.529729 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -81.625 Dist. restrs. and SS energy: -99.000 (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: 102 Temperature: 0.950000 Total energy: -923.641065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.641065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.641065 (E_RNA) where: Base-Base interactions energy: -553.064 where: short stacking energy: -234.291 Base-Backbone interact. energy: -1.020 local terms energy: -270.556312 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -76.449 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -872.285280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.285280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.285280 (E_RNA) where: Base-Base interactions energy: -507.327 where: short stacking energy: -216.831 Base-Backbone interact. energy: -0.222 local terms energy: -265.736324 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -78.292 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -892.212406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.212406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.212406 (E_RNA) where: Base-Base interactions energy: -535.900 where: short stacking energy: -232.825 Base-Backbone interact. energy: -0.135 local terms energy: -257.177775 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -76.858 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -854.007480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.007480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.007480 (E_RNA) where: Base-Base interactions energy: -514.383 where: short stacking energy: -213.825 Base-Backbone interact. energy: -0.455 local terms energy: -240.169946 where: bonds (distance) C4'-P energy: -55.705 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -69.901 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -705.532872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.532872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.532872 (E_RNA) where: Base-Base interactions energy: -391.350 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.616 local terms energy: -214.565974 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -684.788327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.788327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.988327 (E_RNA) where: Base-Base interactions energy: -372.971 where: short stacking energy: -164.261 Base-Backbone interact. energy: 0.257 local terms energy: -211.274055 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -638.761770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.761770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.961770 (E_RNA) where: Base-Base interactions energy: -360.066 where: short stacking energy: -163.247 Base-Backbone interact. energy: -1.164 local terms energy: -176.731966 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -650.720827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.720827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.720827 (E_RNA) where: Base-Base interactions energy: -349.437 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.941 local terms energy: -201.343103 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: -99.000 (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: 102 Temperature: 1.350000 Total energy: -541.086216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.086216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.086216 (E_RNA) where: Base-Base interactions energy: -262.133 where: short stacking energy: -106.031 Base-Backbone interact. energy: -1.079 local terms energy: -178.874664 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -935.148559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.148559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.348559 (E_RNA) where: Base-Base interactions energy: -558.041 where: short stacking energy: -253.391 Base-Backbone interact. energy: -0.830 local terms energy: -275.477919 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -79.221 Dist. restrs. and SS energy: -100.800 (S_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: 103 Temperature: 0.950000 Total energy: -890.041830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.041830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.241830 (E_RNA) where: Base-Base interactions energy: -531.336 where: short stacking energy: -214.945 Base-Backbone interact. energy: -0.341 local terms energy: -257.564376 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -56.628 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -78.467 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -903.161731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.161731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.361731 (E_RNA) where: Base-Base interactions energy: -548.674 where: short stacking energy: -220.508 Base-Backbone interact. energy: -0.210 local terms energy: -253.478000 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -80.104 Dist. restrs. and SS energy: -100.800 (S_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: 103 Temperature: 1.050000 Total energy: -888.989774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.989774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.189774 (E_RNA) where: Base-Base interactions energy: -541.115 where: short stacking energy: -223.509 Base-Backbone interact. energy: -0.531 local terms energy: -246.543402 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -72.279 Dist. restrs. and SS energy: -100.800 (S_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: -862.125724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.125724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.125724 (E_RNA) where: Base-Base interactions energy: -530.765 where: short stacking energy: -208.372 Base-Backbone interact. energy: -0.361 local terms energy: -231.999569 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -63.993 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -720.590235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.590235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.590235 (E_RNA) where: Base-Base interactions energy: -401.193 where: short stacking energy: -169.381 Base-Backbone interact. energy: 1.113 local terms energy: -221.509628 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -59.464 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -672.600285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.600285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.200285 (E_RNA) where: Base-Base interactions energy: -381.323 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.725 local terms energy: -195.152952 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -644.842279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.842279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.042279 (E_RNA) where: Base-Base interactions energy: -351.803 where: short stacking energy: -158.795 Base-Backbone interact. energy: 1.011 local terms energy: -193.250342 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -619.262897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.262897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.262897 (E_RNA) where: Base-Base interactions energy: -346.749 where: short stacking energy: -141.808 Base-Backbone interact. energy: -0.686 local terms energy: -172.828209 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: -99.000 (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: 103 Temperature: 1.350000 Total energy: -535.663235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.663235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.263235 (E_RNA) where: Base-Base interactions energy: -278.099 where: short stacking energy: -112.016 Base-Backbone interact. energy: -1.526 local terms energy: -160.638770 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -930.672280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.672280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.872280 (E_RNA) where: Base-Base interactions energy: -556.724 where: short stacking energy: -244.447 Base-Backbone interact. energy: 1.085 local terms energy: -274.232661 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -82.809 Dist. restrs. and SS energy: -100.800 (S_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: 104 Temperature: 0.950000 Total energy: -894.213487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.213487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.413487 (E_RNA) where: Base-Base interactions energy: -541.594 where: short stacking energy: -227.322 Base-Backbone interact. energy: -0.835 local terms energy: -250.985021 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -75.013 Dist. restrs. and SS energy: -100.800 (S_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: 104 Temperature: 1.000000 Total energy: -913.256586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.256586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.256586 (E_RNA) where: Base-Base interactions energy: -540.012 where: short stacking energy: -236.423 Base-Backbone interact. energy: -1.252 local terms energy: -272.992083 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -44.684 tors. eta vs tors. theta energy: -75.927 Dist. restrs. and SS energy: -99.000 (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: 104 Temperature: 1.050000 Total energy: -879.508992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.508992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.108992 (E_RNA) where: Base-Base interactions energy: -544.949 where: short stacking energy: -231.363 Base-Backbone interact. energy: -0.258 local terms energy: -238.902059 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -70.665 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -853.585494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.585494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.385494 (E_RNA) where: Base-Base interactions energy: -502.988 where: short stacking energy: -208.602 Base-Backbone interact. energy: -1.257 local terms energy: -252.140577 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -64.768 Dist. restrs. and SS energy: -97.200 (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: 104 Temperature: 1.150000 Total energy: -729.052846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.052846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.052846 (E_RNA) where: Base-Base interactions energy: -410.505 where: short stacking energy: -178.102 Base-Backbone interact. energy: -0.961 local terms energy: -218.587121 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -57.584 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -664.420716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.420716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.220716 (E_RNA) where: Base-Base interactions energy: -361.124 where: short stacking energy: -149.570 Base-Backbone interact. energy: 2.452 local terms energy: -208.549231 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -654.377188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.377188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.177188 (E_RNA) where: Base-Base interactions energy: -390.680 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.241 local terms energy: -166.255989 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -633.303801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.303801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.503801 (E_RNA) where: Base-Base interactions energy: -356.504 where: short stacking energy: -138.901 Base-Backbone interact. energy: -1.569 local terms energy: -174.430768 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -569.981006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.981006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.181006 (E_RNA) where: Base-Base interactions energy: -319.915 where: short stacking energy: -138.174 Base-Backbone interact. energy: -1.897 local terms energy: -147.369259 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: -100.800 (S_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: 105 Temperature: 0.900000 Total energy: -939.598122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.598122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.798122 (E_RNA) where: Base-Base interactions energy: -551.869 where: short stacking energy: -248.967 Base-Backbone interact. energy: -0.072 local terms energy: -286.856941 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -82.189 Dist. restrs. and SS energy: -100.800 (S_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: 105 Temperature: 0.950000 Total energy: -905.744625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.744625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.944625 (E_RNA) where: Base-Base interactions energy: -554.068 where: short stacking energy: -235.655 Base-Backbone interact. energy: -0.891 local terms energy: -249.985811 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -75.856 Dist. restrs. and SS energy: -100.800 (S_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: -887.531036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.531036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.731036 (E_RNA) where: Base-Base interactions energy: -536.315 where: short stacking energy: -226.718 Base-Backbone interact. energy: -0.306 local terms energy: -250.110221 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -70.637 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -874.674778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.674778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.674778 (E_RNA) where: Base-Base interactions energy: -535.219 where: short stacking energy: -221.189 Base-Backbone interact. energy: 0.496 local terms energy: -240.951885 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -69.849 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -836.043968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.043968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.043968 (E_RNA) where: Base-Base interactions energy: -500.654 where: short stacking energy: -203.743 Base-Backbone interact. energy: -1.493 local terms energy: -234.896671 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -737.305429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.305429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.105429 (E_RNA) where: Base-Base interactions energy: -419.472 where: short stacking energy: -174.893 Base-Backbone interact. energy: -0.575 local terms energy: -220.058253 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -55.246 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -710.435602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.435602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.435602 (E_RNA) where: Base-Base interactions energy: -393.842 where: short stacking energy: -180.590 Base-Backbone interact. energy: -0.210 local terms energy: -217.382738 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -59.648 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -625.311540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.311540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.311540 (E_RNA) where: Base-Base interactions energy: -348.671 where: short stacking energy: -150.622 Base-Backbone interact. energy: 0.563 local terms energy: -178.203815 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -598.593284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.593284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.793284 (E_RNA) where: Base-Base interactions energy: -320.125 where: short stacking energy: -136.045 Base-Backbone interact. energy: -0.118 local terms energy: -177.549809 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -577.661797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.661797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.461797 (E_RNA) where: Base-Base interactions energy: -315.854 where: short stacking energy: -138.844 Base-Backbone interact. energy: -1.632 local terms energy: -162.975824 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -923.306595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.306595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.506595 (E_RNA) where: Base-Base interactions energy: -560.002 where: short stacking energy: -237.831 Base-Backbone interact. energy: -1.851 local terms energy: -260.654214 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -78.726 Dist. restrs. and SS energy: -100.800 (S_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: 106 Temperature: 0.950000 Total energy: -913.621122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.621122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.821122 (E_RNA) where: Base-Base interactions energy: -560.483 where: short stacking energy: -236.287 Base-Backbone interact. energy: -0.074 local terms energy: -252.264330 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -76.063 Dist. restrs. and SS energy: -100.800 (S_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: -908.919902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.919902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.119902 (E_RNA) where: Base-Base interactions energy: -550.975 where: short stacking energy: -221.447 Base-Backbone interact. energy: -0.288 local terms energy: -256.857275 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -75.013 Dist. restrs. and SS energy: -100.800 (S_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: 106 Temperature: 1.050000 Total energy: -871.346664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.346664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.146664 (E_RNA) where: Base-Base interactions energy: -527.660 where: short stacking energy: -223.504 Base-Backbone interact. energy: 0.452 local terms energy: -246.938135 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -74.576 Dist. restrs. and SS energy: -97.200 (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: 106 Temperature: 1.100000 Total energy: -835.093584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.093584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.293584 (E_RNA) where: Base-Base interactions energy: -489.114 where: short stacking energy: -201.460 Base-Backbone interact. energy: -0.334 local terms energy: -244.845845 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -74.649 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -701.137334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.137334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.337334 (E_RNA) where: Base-Base interactions energy: -382.434 where: short stacking energy: -157.868 Base-Backbone interact. energy: 0.135 local terms energy: -218.038201 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: -100.800 (S_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: -708.438253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.438253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.238253 (E_RNA) where: Base-Base interactions energy: -406.116 where: short stacking energy: -162.637 Base-Backbone interact. energy: -1.190 local terms energy: -203.932192 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -615.679581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.679581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.079581 (E_RNA) where: Base-Base interactions energy: -332.770 where: short stacking energy: -145.449 Base-Backbone interact. energy: -0.064 local terms energy: -189.245306 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: -93.600 (S_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: 106 Temperature: 1.300000 Total energy: -602.460933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.460933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.660933 (E_RNA) where: Base-Base interactions energy: -321.707 where: short stacking energy: -130.893 Base-Backbone interact. energy: 1.345 local terms energy: -181.299430 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -565.127133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.127133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.127133 (E_RNA) where: Base-Base interactions energy: -308.496 where: short stacking energy: -131.022 Base-Backbone interact. energy: 2.853 local terms energy: -160.484462 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -930.300961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.300961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.500961 (E_RNA) where: Base-Base interactions energy: -557.642 where: short stacking energy: -236.950 Base-Backbone interact. energy: -0.970 local terms energy: -270.889671 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -79.506 Dist. restrs. and SS energy: -100.800 (S_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: 107 Temperature: 0.950000 Total energy: -905.534409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.534409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.734409 (E_RNA) where: Base-Base interactions energy: -547.968 where: short stacking energy: -234.683 Base-Backbone interact. energy: -0.653 local terms energy: -256.113735 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -73.585 Dist. restrs. and SS energy: -100.800 (S_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: 107 Temperature: 1.000000 Total energy: -899.978200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.978200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.778200 (E_RNA) where: Base-Base interactions energy: -549.914 where: short stacking energy: -232.426 Base-Backbone interact. energy: -0.641 local terms energy: -252.223265 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -72.381 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -882.609321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.609321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.609321 (E_RNA) where: Base-Base interactions energy: -526.464 where: short stacking energy: -215.941 Base-Backbone interact. energy: 0.672 local terms energy: -257.816643 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -76.723 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -838.236922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.236922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.236922 (E_RNA) where: Base-Base interactions energy: -490.482 where: short stacking energy: -204.629 Base-Backbone interact. energy: -0.343 local terms energy: -248.410981 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -68.288 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -759.305654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.305654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.505654 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -191.792 Base-Backbone interact. energy: -0.403 local terms energy: -219.780023 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -56.783 Dist. restrs. and SS energy: -100.800 (S_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: -660.714212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.714212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.714212 (E_RNA) where: Base-Base interactions energy: -360.978 where: short stacking energy: -151.392 Base-Backbone interact. energy: -0.925 local terms energy: -199.811126 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -615.171899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.171899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.971899 (E_RNA) where: Base-Base interactions energy: -327.113 where: short stacking energy: -147.381 Base-Backbone interact. energy: -1.210 local terms energy: -189.649285 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -597.035739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.035739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.035739 (E_RNA) where: Base-Base interactions energy: -314.576 where: short stacking energy: -133.182 Base-Backbone interact. energy: 3.812 local terms energy: -187.271806 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: -99.000 (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: 107 Temperature: 1.350000 Total energy: -583.745140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.745140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.345140 (E_RNA) where: Base-Base interactions energy: -314.297 where: short stacking energy: -143.025 Base-Backbone interact. energy: 0.037 local terms energy: -174.085529 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -948.275021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.275021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.275021 (E_RNA) where: Base-Base interactions energy: -584.207 where: short stacking energy: -248.259 Base-Backbone interact. energy: -0.764 local terms energy: -264.303695 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -75.978 Dist. restrs. and SS energy: -99.000 (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: 108 Temperature: 0.950000 Total energy: -928.366630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.366630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.566630 (E_RNA) where: Base-Base interactions energy: -561.157 where: short stacking energy: -252.259 Base-Backbone interact. energy: 1.528 local terms energy: -267.936734 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -80.857 Dist. restrs. and SS energy: -100.800 (S_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: 108 Temperature: 1.000000 Total energy: -897.521611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.521611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.121611 (E_RNA) where: Base-Base interactions energy: -548.450 where: short stacking energy: -236.424 Base-Backbone interact. energy: -0.525 local terms energy: -253.146839 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -73.133 Dist. restrs. and SS energy: -95.400 (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: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -892.677861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.677861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.877861 (E_RNA) where: Base-Base interactions energy: -549.507 where: short stacking energy: -217.991 Base-Backbone interact. energy: -0.738 local terms energy: -241.632872 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -72.517 Dist. restrs. and SS energy: -100.800 (S_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: 108 Temperature: 1.100000 Total energy: -841.916374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.916374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.716374 (E_RNA) where: Base-Base interactions energy: -511.462 where: short stacking energy: -210.006 Base-Backbone interact. energy: 0.768 local terms energy: -234.022725 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -69.755 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -719.757862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.757862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.957862 (E_RNA) where: Base-Base interactions energy: -413.956 where: short stacking energy: -176.772 Base-Backbone interact. energy: -1.293 local terms energy: -203.708590 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -53.826 Dist. restrs. and SS energy: -100.800 (S_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: -652.118530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.118530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.918530 (E_RNA) where: Base-Base interactions energy: -341.135 where: short stacking energy: -150.624 Base-Backbone interact. energy: 0.824 local terms energy: -214.607121 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -592.527044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.527044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.327044 (E_RNA) where: Base-Base interactions energy: -312.239 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.876 local terms energy: -182.211349 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -624.261551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.261551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.061551 (E_RNA) where: Base-Base interactions energy: -351.332 where: short stacking energy: -149.874 Base-Backbone interact. energy: 1.962 local terms energy: -177.691661 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -581.446266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.446266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.446266 (E_RNA) where: Base-Base interactions energy: -314.163 where: short stacking energy: -143.829 Base-Backbone interact. energy: 0.196 local terms energy: -168.478605 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -940.636483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.636483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.836483 (E_RNA) where: Base-Base interactions energy: -566.125 where: short stacking energy: -247.639 Base-Backbone interact. energy: -1.266 local terms energy: -272.445028 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -85.883 Dist. restrs. and SS energy: -100.800 (S_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: 109 Temperature: 0.950000 Total energy: -914.333037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.333037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.533037 (E_RNA) where: Base-Base interactions energy: -546.560 where: short stacking energy: -242.853 Base-Backbone interact. energy: -0.151 local terms energy: -266.822363 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -78.405 Dist. restrs. and SS energy: -100.800 (S_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: 109 Temperature: 1.000000 Total energy: -897.719949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.719949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.519949 (E_RNA) where: Base-Base interactions energy: -554.982 where: short stacking energy: -235.609 Base-Backbone interact. energy: -0.260 local terms energy: -245.277573 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -71.915 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -856.488673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.488673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.288673 (E_RNA) where: Base-Base interactions energy: -515.640 where: short stacking energy: -225.364 Base-Backbone interact. energy: -0.089 local terms energy: -243.559308 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -69.592 Dist. restrs. and SS energy: -97.200 (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: 109 Temperature: 1.100000 Total energy: -857.861656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.861656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.061656 (E_RNA) where: Base-Base interactions energy: -516.888 where: short stacking energy: -229.351 Base-Backbone interact. energy: -0.513 local terms energy: -239.660336 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -73.395 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -734.727502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.727502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.727502 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -186.699 Base-Backbone interact. energy: -0.745 local terms energy: -218.442284 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -679.309927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.309927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.309927 (E_RNA) where: Base-Base interactions energy: -395.798 where: short stacking energy: -163.329 Base-Backbone interact. energy: 1.424 local terms energy: -185.936623 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -676.111855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.111855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.311855 (E_RNA) where: Base-Base interactions energy: -381.257 where: short stacking energy: -166.662 Base-Backbone interact. energy: 0.241 local terms energy: -194.295417 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -607.770924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.770924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.970924 (E_RNA) where: Base-Base interactions energy: -330.965 where: short stacking energy: -149.415 Base-Backbone interact. energy: 0.823 local terms energy: -176.828348 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -590.478846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.478846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.278846 (E_RNA) where: Base-Base interactions energy: -315.126 where: short stacking energy: -149.962 Base-Backbone interact. energy: -0.324 local terms energy: -177.828638 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -946.112574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.112574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.312574 (E_RNA) where: Base-Base interactions energy: -574.490 where: short stacking energy: -257.119 Base-Backbone interact. energy: 0.295 local terms energy: -271.117006 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -85.948 Dist. restrs. and SS energy: -100.800 (S_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: 110 Temperature: 0.950000 Total energy: -940.581652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.581652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.581652 (E_RNA) where: Base-Base interactions energy: -561.907 where: short stacking energy: -234.752 Base-Backbone interact. energy: 0.326 local terms energy: -280.000615 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -63.294 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -76.369 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -904.668289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.668289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.668289 (E_RNA) where: Base-Base interactions energy: -539.932 where: short stacking energy: -239.905 Base-Backbone interact. energy: -0.239 local terms energy: -265.497071 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -81.067 Dist. restrs. and SS energy: -99.000 (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: 110 Temperature: 1.050000 Total energy: -887.552106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.552106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.352106 (E_RNA) where: Base-Base interactions energy: -528.609 where: short stacking energy: -227.299 Base-Backbone interact. energy: 0.033 local terms energy: -261.776279 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -76.671 Dist. restrs. and SS energy: -97.200 (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: 110 Temperature: 1.100000 Total energy: -827.260210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.260210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.460210 (E_RNA) where: Base-Base interactions energy: -492.065 where: short stacking energy: -202.302 Base-Backbone interact. energy: -0.375 local terms energy: -234.020712 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -68.421 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -735.265269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.265269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.065269 (E_RNA) where: Base-Base interactions energy: -430.063 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.030 local terms energy: -207.972592 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -648.372241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.372241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.372241 (E_RNA) where: Base-Base interactions energy: -342.146 where: short stacking energy: -135.724 Base-Backbone interact. energy: -0.885 local terms energy: -206.340739 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -665.998285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.998285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.798285 (E_RNA) where: Base-Base interactions energy: -364.603 where: short stacking energy: -159.871 Base-Backbone interact. energy: 0.847 local terms energy: -205.042401 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: -97.200 (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: 110 Temperature: 1.300000 Total energy: -606.790799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.790799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.990799 (E_RNA) where: Base-Base interactions energy: -319.292 where: short stacking energy: -130.431 Base-Backbone interact. energy: -1.443 local terms energy: -185.256173 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -558.597846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.597846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.597846 (E_RNA) where: Base-Base interactions energy: -286.225 where: short stacking energy: -110.032 Base-Backbone interact. energy: -0.539 local terms energy: -172.834019 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -938.235921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.235921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.235921 (E_RNA) where: Base-Base interactions energy: -553.237 where: short stacking energy: -241.468 Base-Backbone interact. energy: 0.092 local terms energy: -286.090147 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -57.825 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -79.525 Dist. restrs. and SS energy: -99.000 (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: 111 Temperature: 0.950000 Total energy: -921.545950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.545950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.545950 (E_RNA) where: Base-Base interactions energy: -560.214 where: short stacking energy: -242.563 Base-Backbone interact. energy: -0.069 local terms energy: -262.262896 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -81.169 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -892.200036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.200036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.200036 (E_RNA) where: Base-Base interactions energy: -548.387 where: short stacking energy: -228.272 Base-Backbone interact. energy: -0.347 local terms energy: -244.466051 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -71.829 Dist. restrs. and SS energy: -99.000 (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: 111 Temperature: 1.050000 Total energy: -871.066434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.066434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.266434 (E_RNA) where: Base-Base interactions energy: -515.678 where: short stacking energy: -211.001 Base-Backbone interact. energy: -0.369 local terms energy: -254.219136 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -76.678 Dist. restrs. and SS energy: -100.800 (S_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: 111 Temperature: 1.100000 Total energy: -824.974425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.974425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.174425 (E_RNA) where: Base-Base interactions energy: -483.753 where: short stacking energy: -209.537 Base-Backbone interact. energy: -0.410 local terms energy: -240.011228 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -53.602 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -759.997131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.997131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.997131 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.345 local terms energy: -232.321201 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -54.155 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -653.590978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.590978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.790978 (E_RNA) where: Base-Base interactions energy: -354.497 where: short stacking energy: -145.032 Base-Backbone interact. energy: -1.066 local terms energy: -197.228413 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -638.666571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.666571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.866571 (E_RNA) where: Base-Base interactions energy: -356.127 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.439 local terms energy: -181.300763 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -632.875744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.875744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.875744 (E_RNA) where: Base-Base interactions energy: -340.612 where: short stacking energy: -145.063 Base-Backbone interact. energy: 1.026 local terms energy: -194.289579 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: -99.000 (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: 111 Temperature: 1.350000 Total energy: -570.099762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.099762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.299762 (E_RNA) where: Base-Base interactions energy: -308.898 where: short stacking energy: -132.138 Base-Backbone interact. energy: 2.422 local terms energy: -162.823875 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: -100.800 (S_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: 112 Temperature: 0.900000 Total energy: -939.863197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.863197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.863197 (E_RNA) where: Base-Base interactions energy: -574.308 where: short stacking energy: -251.629 Base-Backbone interact. energy: -0.687 local terms energy: -265.868631 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -60.422 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -80.449 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -929.385314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.385314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.385314 (E_RNA) where: Base-Base interactions energy: -555.143 where: short stacking energy: -240.088 Base-Backbone interact. energy: -0.111 local terms energy: -275.131431 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -42.249 tors. eta vs tors. theta energy: -82.166 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -907.217845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.217845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.017845 (E_RNA) where: Base-Base interactions energy: -549.685 where: short stacking energy: -226.343 Base-Backbone interact. energy: -0.189 local terms energy: -260.143587 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -57.998 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -72.358 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -860.532683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.532683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.532683 (E_RNA) where: Base-Base interactions energy: -517.761 where: short stacking energy: -212.207 Base-Backbone interact. energy: 0.712 local terms energy: -244.483244 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -830.082533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.082533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.882533 (E_RNA) where: Base-Base interactions energy: -511.089 where: short stacking energy: -219.438 Base-Backbone interact. energy: -1.305 local terms energy: -220.488304 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -65.547 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -764.126642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.126642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.126642 (E_RNA) where: Base-Base interactions energy: -446.014 where: short stacking energy: -202.717 Base-Backbone interact. energy: 0.943 local terms energy: -220.055599 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -59.902 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -665.603626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.603626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.403626 (E_RNA) where: Base-Base interactions energy: -365.051 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.269 local terms energy: -203.084146 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -645.899436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.899436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.099436 (E_RNA) where: Base-Base interactions energy: -345.689 where: short stacking energy: -155.907 Base-Backbone interact. energy: -2.456 local terms energy: -196.955098 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -580.369171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.369171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.569171 (E_RNA) where: Base-Base interactions energy: -304.427 where: short stacking energy: -116.356 Base-Backbone interact. energy: -1.204 local terms energy: -173.938411 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -600.353178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.353178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.153178 (E_RNA) where: Base-Base interactions energy: -338.680 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.590 local terms energy: -163.882710 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -934.952960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.952960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.152960 (E_RNA) where: Base-Base interactions energy: -568.006 where: short stacking energy: -247.067 Base-Backbone interact. energy: -0.087 local terms energy: -266.059509 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -78.939 Dist. restrs. and SS energy: -100.800 (S_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: 113 Temperature: 0.950000 Total energy: -916.296935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.296935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.296935 (E_RNA) where: Base-Base interactions energy: -552.533 where: short stacking energy: -246.016 Base-Backbone interact. energy: -0.346 local terms energy: -264.417772 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -79.670 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -910.912451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.912451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.712451 (E_RNA) where: Base-Base interactions energy: -548.337 where: short stacking energy: -241.713 Base-Backbone interact. energy: 1.963 local terms energy: -267.338464 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -80.035 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -864.324769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.324769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.524769 (E_RNA) where: Base-Base interactions energy: -518.395 where: short stacking energy: -228.912 Base-Backbone interact. energy: -1.047 local terms energy: -244.083059 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -57.929 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -70.626 Dist. restrs. and SS energy: -100.800 (S_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: 113 Temperature: 1.100000 Total energy: -853.707865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.707865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.707865 (E_RNA) where: Base-Base interactions energy: -500.353 where: short stacking energy: -199.511 Base-Backbone interact. energy: 0.277 local terms energy: -254.632056 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -62.351 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -773.157463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.157463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.157463 (E_RNA) where: Base-Base interactions energy: -442.442 where: short stacking energy: -191.352 Base-Backbone interact. energy: -0.119 local terms energy: -231.596348 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -62.820 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -671.262970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.262970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.462970 (E_RNA) where: Base-Base interactions energy: -366.230 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.537 local terms energy: -203.695289 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -673.802145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.802145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.802145 (E_RNA) where: Base-Base interactions energy: -387.420 where: short stacking energy: -160.872 Base-Backbone interact. energy: -2.287 local terms energy: -185.095340 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: -99.000 (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: 113 Temperature: 1.300000 Total energy: -589.601378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.601378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.601378 (E_RNA) where: Base-Base interactions energy: -320.458 where: short stacking energy: -134.899 Base-Backbone interact. energy: 2.590 local terms energy: -172.732940 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -621.108471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.108471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.108471 (E_RNA) where: Base-Base interactions energy: -346.211 where: short stacking energy: -141.066 Base-Backbone interact. energy: -0.231 local terms energy: -175.666272 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: -99.000 (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: 114 Temperature: 0.900000 Total energy: -916.688565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.688565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.888565 (E_RNA) where: Base-Base interactions energy: -535.341 where: short stacking energy: -244.373 Base-Backbone interact. energy: 0.801 local terms energy: -281.348486 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -78.536 Dist. restrs. and SS energy: -100.800 (S_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: 114 Temperature: 0.950000 Total energy: -922.045571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.045571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.245571 (E_RNA) where: Base-Base interactions energy: -556.845 where: short stacking energy: -229.661 Base-Backbone interact. energy: -0.717 local terms energy: -263.683336 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -80.037 Dist. restrs. and SS energy: -100.800 (S_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: -903.444366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.444366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.644366 (E_RNA) where: Base-Base interactions energy: -558.729 where: short stacking energy: -238.530 Base-Backbone interact. energy: -0.128 local terms energy: -243.787115 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -74.850 Dist. restrs. and SS energy: -100.800 (S_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: 114 Temperature: 1.050000 Total energy: -890.115892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.115892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.115892 (E_RNA) where: Base-Base interactions energy: -553.232 where: short stacking energy: -223.768 Base-Backbone interact. energy: -0.918 local terms energy: -236.966237 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -65.927 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -849.589763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.589763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.189763 (E_RNA) where: Base-Base interactions energy: -510.677 where: short stacking energy: -209.180 Base-Backbone interact. energy: -0.657 local terms energy: -242.856060 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -68.348 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -759.176049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.176049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.976049 (E_RNA) where: Base-Base interactions energy: -429.931 where: short stacking energy: -190.135 Base-Backbone interact. energy: 0.463 local terms energy: -232.507391 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -63.216 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -707.731747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.731747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.531747 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -179.262 Base-Backbone interact. energy: -0.291 local terms energy: -203.892047 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -643.573667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.573667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.173667 (E_RNA) where: Base-Base interactions energy: -365.472 where: short stacking energy: -144.263 Base-Backbone interact. energy: 1.721 local terms energy: -184.422948 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -636.910723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.910723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.710723 (E_RNA) where: Base-Base interactions energy: -348.549 where: short stacking energy: -152.559 Base-Backbone interact. energy: 1.100 local terms energy: -192.261674 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -562.809673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.809673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.609673 (E_RNA) where: Base-Base interactions energy: -288.022 where: short stacking energy: -111.149 Base-Backbone interact. energy: -1.404 local terms energy: -176.183753 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -945.760783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.760783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.960783 (E_RNA) where: Base-Base interactions energy: -571.750 where: short stacking energy: -232.960 Base-Backbone interact. energy: -0.364 local terms energy: -272.847215 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -56.512 flat angles P-C4'-P energy: -43.137 tors. eta vs tors. theta energy: -74.493 Dist. restrs. and SS energy: -100.800 (S_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: 115 Temperature: 0.950000 Total energy: -927.952915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.952915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.352915 (E_RNA) where: Base-Base interactions energy: -569.012 where: short stacking energy: -237.267 Base-Backbone interact. energy: -0.500 local terms energy: -264.841119 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -77.255 Dist. restrs. and SS energy: -93.600 (S_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: 115 Temperature: 1.000000 Total energy: -911.911003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.911003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.911003 (E_RNA) where: Base-Base interactions energy: -559.384 where: short stacking energy: -242.379 Base-Backbone interact. energy: -0.820 local terms energy: -252.707537 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -78.582 Dist. restrs. and SS energy: -99.000 (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: 115 Temperature: 1.050000 Total energy: -881.332143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.332143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.532143 (E_RNA) where: Base-Base interactions energy: -526.392 where: short stacking energy: -223.731 Base-Backbone interact. energy: -0.019 local terms energy: -254.120676 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -71.608 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -841.857056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.857056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.857056 (E_RNA) where: Base-Base interactions energy: -507.145 where: short stacking energy: -214.538 Base-Backbone interact. energy: -0.102 local terms energy: -235.609320 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -70.110 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -745.772669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.772669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.372669 (E_RNA) where: Base-Base interactions energy: -409.423 where: short stacking energy: -195.796 Base-Backbone interact. energy: -0.732 local terms energy: -240.217159 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -69.054 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -664.558797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.558797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.758797 (E_RNA) where: Base-Base interactions energy: -360.476 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.220 local terms energy: -203.063557 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -665.507673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.507673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.507673 (E_RNA) where: Base-Base interactions energy: -387.479 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.455 local terms energy: -178.573642 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -644.721961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.721961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.521961 (E_RNA) where: Base-Base interactions energy: -358.301 where: short stacking energy: -146.899 Base-Backbone interact. energy: 3.810 local terms energy: -193.030123 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -576.572994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.572994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.372994 (E_RNA) where: Base-Base interactions energy: -301.691 where: short stacking energy: -136.360 Base-Backbone interact. energy: 0.452 local terms energy: -178.133908 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -941.812961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.812961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.612961 (E_RNA) where: Base-Base interactions energy: -576.934 where: short stacking energy: -251.218 Base-Backbone interact. energy: -0.348 local terms energy: -267.330822 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -57.060 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -72.350 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -932.796810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.796810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.996810 (E_RNA) where: Base-Base interactions energy: -564.930 where: short stacking energy: -245.766 Base-Backbone interact. energy: -0.177 local terms energy: -266.890360 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -79.345 Dist. restrs. and SS energy: -100.800 (S_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: 116 Temperature: 1.000000 Total energy: -895.937217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.937217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.937217 (E_RNA) where: Base-Base interactions energy: -554.449 where: short stacking energy: -226.922 Base-Backbone interact. energy: -0.444 local terms energy: -242.044322 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -74.894 Dist. restrs. and SS energy: -99.000 (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: 116 Temperature: 1.050000 Total energy: -873.112219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.112219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.112219 (E_RNA) where: Base-Base interactions energy: -517.284 where: short stacking energy: -225.559 Base-Backbone interact. energy: -0.754 local terms energy: -256.074091 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -76.445 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -839.953787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.953787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.553787 (E_RNA) where: Base-Base interactions energy: -501.627 where: short stacking energy: -212.132 Base-Backbone interact. energy: -0.313 local terms energy: -242.613031 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -64.443 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -740.713362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.713362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.913362 (E_RNA) where: Base-Base interactions energy: -415.345 where: short stacking energy: -195.036 Base-Backbone interact. energy: -0.017 local terms energy: -224.550424 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -63.148 Dist. restrs. and SS energy: -100.800 (S_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: 116 Temperature: 1.200000 Total energy: -690.565856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.565856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.365856 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.388 local terms energy: -184.641069 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -675.461958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.461958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.461958 (E_RNA) where: Base-Base interactions energy: -384.127 where: short stacking energy: -162.535 Base-Backbone interact. energy: -1.185 local terms energy: -191.149957 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -602.763897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.763897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.763897 (E_RNA) where: Base-Base interactions energy: -318.309 where: short stacking energy: -136.197 Base-Backbone interact. energy: -0.570 local terms energy: -184.884644 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: -99.000 (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: 116 Temperature: 1.350000 Total energy: -571.755146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.755146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.955146 (E_RNA) where: Base-Base interactions energy: -316.978 where: short stacking energy: -126.482 Base-Backbone interact. energy: -0.498 local terms energy: -153.479258 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: -100.800 (S_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: 117 Temperature: 0.900000 Total energy: -932.258425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.258425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.458425 (E_RNA) where: Base-Base interactions energy: -575.159 where: short stacking energy: -234.859 Base-Backbone interact. energy: -0.270 local terms energy: -256.029380 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -74.157 Dist. restrs. and SS energy: -100.800 (S_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: 117 Temperature: 0.950000 Total energy: -930.524084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.524084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.724084 (E_RNA) where: Base-Base interactions energy: -562.932 where: short stacking energy: -245.297 Base-Backbone interact. energy: -0.123 local terms energy: -266.669175 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -84.017 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -903.337125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.337125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.537125 (E_RNA) where: Base-Base interactions energy: -550.339 where: short stacking energy: -245.370 Base-Backbone interact. energy: -1.122 local terms energy: -251.076435 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -78.904 Dist. restrs. and SS energy: -100.800 (S_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: -872.606691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.606691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.006691 (E_RNA) where: Base-Base interactions energy: -535.023 where: short stacking energy: -229.169 Base-Backbone interact. energy: -0.389 local terms energy: -243.594609 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -72.507 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -855.766365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.766365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.966365 (E_RNA) where: Base-Base interactions energy: -508.552 where: short stacking energy: -203.675 Base-Backbone interact. energy: -1.278 local terms energy: -245.135930 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -68.375 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -730.047411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.047411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.247411 (E_RNA) where: Base-Base interactions energy: -404.771 where: short stacking energy: -178.254 Base-Backbone interact. energy: -0.372 local terms energy: -224.104351 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -58.598 Dist. restrs. and SS energy: -100.800 (S_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: 117 Temperature: 1.200000 Total energy: -686.585178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.585178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.385178 (E_RNA) where: Base-Base interactions energy: -390.177 where: short stacking energy: -168.966 Base-Backbone interact. energy: 0.053 local terms energy: -199.260544 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -626.037738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.037738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.637738 (E_RNA) where: Base-Base interactions energy: -333.587 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.194 local terms energy: -196.856130 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -578.685863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.685863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.685863 (E_RNA) where: Base-Base interactions energy: -306.816 where: short stacking energy: -116.971 Base-Backbone interact. energy: 2.373 local terms energy: -175.242865 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: -99.000 (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: 117 Temperature: 1.350000 Total energy: -574.261915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.261915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.861915 (E_RNA) where: Base-Base interactions energy: -310.860 where: short stacking energy: -129.118 Base-Backbone interact. energy: 1.505 local terms energy: -169.506992 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -947.325486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.325486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.525486 (E_RNA) where: Base-Base interactions energy: -571.552 where: short stacking energy: -245.489 Base-Backbone interact. energy: -0.070 local terms energy: -274.903596 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -82.235 Dist. restrs. and SS energy: -100.800 (S_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: 118 Temperature: 0.950000 Total energy: -935.878375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.878375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.078375 (E_RNA) where: Base-Base interactions energy: -587.828 where: short stacking energy: -239.010 Base-Backbone interact. energy: 1.078 local terms energy: -248.328187 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -75.352 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -888.197788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.197788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.397788 (E_RNA) where: Base-Base interactions energy: -537.967 where: short stacking energy: -231.598 Base-Backbone interact. energy: -0.550 local terms energy: -248.880879 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -72.457 Dist. restrs. and SS energy: -100.800 (S_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: 118 Temperature: 1.050000 Total energy: -877.813060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.813060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.013060 (E_RNA) where: Base-Base interactions energy: -539.297 where: short stacking energy: -233.012 Base-Backbone interact. energy: -0.647 local terms energy: -237.068784 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -73.813 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -825.436744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.436744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.636744 (E_RNA) where: Base-Base interactions energy: -486.913 where: short stacking energy: -203.051 Base-Backbone interact. energy: -0.754 local terms energy: -236.969638 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -65.024 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -830.830600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.830600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.030600 (E_RNA) where: Base-Base interactions energy: -485.545 where: short stacking energy: -198.947 Base-Backbone interact. energy: -0.627 local terms energy: -243.858702 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -64.577 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -654.115073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.115073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.315073 (E_RNA) where: Base-Base interactions energy: -352.821 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.656 local terms energy: -199.837972 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -657.965347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.965347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.765347 (E_RNA) where: Base-Base interactions energy: -374.015 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.766 local terms energy: -185.984766 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -571.989069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.989069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.989069 (E_RNA) where: Base-Base interactions energy: -312.687 where: short stacking energy: -127.004 Base-Backbone interact. energy: 0.440 local terms energy: -160.742133 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -550.608486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.608486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.208486 (E_RNA) where: Base-Base interactions energy: -276.255 where: short stacking energy: -123.009 Base-Backbone interact. energy: -0.659 local terms energy: -178.294823 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -952.035406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.035406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.035406 (E_RNA) where: Base-Base interactions energy: -583.986 where: short stacking energy: -253.765 Base-Backbone interact. energy: -0.845 local terms energy: -268.204464 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -82.496 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -913.994763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.994763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.194763 (E_RNA) where: Base-Base interactions energy: -549.399 where: short stacking energy: -238.908 Base-Backbone interact. energy: -0.313 local terms energy: -263.482345 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -42.429 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -876.898742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.898742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.898742 (E_RNA) where: Base-Base interactions energy: -535.490 where: short stacking energy: -218.786 Base-Backbone interact. energy: -0.952 local terms energy: -241.456861 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -72.167 Dist. restrs. and SS energy: -99.000 (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: 119 Temperature: 1.050000 Total energy: -826.477907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.477907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.677907 (E_RNA) where: Base-Base interactions energy: -487.291 where: short stacking energy: -204.785 Base-Backbone interact. energy: -0.432 local terms energy: -237.954678 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: -100.800 (S_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: 119 Temperature: 1.100000 Total energy: -870.224118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.224118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.624118 (E_RNA) where: Base-Base interactions energy: -508.541 where: short stacking energy: -222.550 Base-Backbone interact. energy: -0.389 local terms energy: -267.694066 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -76.078 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -817.058613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.058613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.858613 (E_RNA) where: Base-Base interactions energy: -487.582 where: short stacking energy: -196.385 Base-Backbone interact. energy: -0.313 local terms energy: -231.963623 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -71.472 Dist. restrs. and SS energy: -97.200 (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: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -652.953505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.953505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553505 (E_RNA) where: Base-Base interactions energy: -362.566 where: short stacking energy: -165.365 Base-Backbone interact. energy: -2.009 local terms energy: -192.978646 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -642.399281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.399281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.199281 (E_RNA) where: Base-Base interactions energy: -344.813 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.570 local terms energy: -199.815531 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -594.430059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.430059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.030059 (E_RNA) where: Base-Base interactions energy: -301.792 where: short stacking energy: -132.324 Base-Backbone interact. energy: -1.244 local terms energy: -195.994371 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -550.189399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.189399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.589399 (E_RNA) where: Base-Base interactions energy: -293.877 where: short stacking energy: -117.016 Base-Backbone interact. energy: -0.640 local terms energy: -162.072105 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -942.109451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.109451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.109451 (E_RNA) where: Base-Base interactions energy: -561.368 where: short stacking energy: -234.693 Base-Backbone interact. energy: -0.441 local terms energy: -281.300879 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -58.497 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -80.330 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -902.149968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.149968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.149968 (E_RNA) where: Base-Base interactions energy: -542.377 where: short stacking energy: -243.391 Base-Backbone interact. energy: 0.878 local terms energy: -261.651032 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -82.006 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -882.029311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.029311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.229311 (E_RNA) where: Base-Base interactions energy: -541.932 where: short stacking energy: -228.948 Base-Backbone interact. energy: -0.660 local terms energy: -238.636832 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -73.708 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -860.529792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.529792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.329792 (E_RNA) where: Base-Base interactions energy: -527.152 where: short stacking energy: -225.155 Base-Backbone interact. energy: 0.299 local terms energy: -236.477537 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -74.827 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -847.718751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.718751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.918751 (E_RNA) where: Base-Base interactions energy: -510.052 where: short stacking energy: -211.131 Base-Backbone interact. energy: -0.065 local terms energy: -236.801743 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -71.997 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -825.118529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.118529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.118529 (E_RNA) where: Base-Base interactions energy: -496.362 where: short stacking energy: -205.813 Base-Backbone interact. energy: -0.315 local terms energy: -229.441630 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -73.636 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -682.230281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.230281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.430281 (E_RNA) where: Base-Base interactions energy: -365.806 where: short stacking energy: -176.005 Base-Backbone interact. energy: -0.554 local terms energy: -215.069625 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -669.381682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.381682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.381682 (E_RNA) where: Base-Base interactions energy: -367.952 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.928 local terms energy: -201.502002 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -586.565383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.365383 (E_RNA) where: Base-Base interactions energy: -320.566 where: short stacking energy: -133.510 Base-Backbone interact. energy: 1.376 local terms energy: -170.175341 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -555.671389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.671389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.271389 (E_RNA) where: Base-Base interactions energy: -301.358 where: short stacking energy: -121.488 Base-Backbone interact. energy: 2.949 local terms energy: -161.862267 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -952.466088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.466088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.666088 (E_RNA) where: Base-Base interactions energy: -578.654 where: short stacking energy: -249.044 Base-Backbone interact. energy: -0.403 local terms energy: -272.609041 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -81.085 Dist. restrs. and SS energy: -100.800 (S_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: 121 Temperature: 0.950000 Total energy: -910.389413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.389413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.989413 (E_RNA) where: Base-Base interactions energy: -541.918 where: short stacking energy: -224.965 Base-Backbone interact. energy: -0.248 local terms energy: -272.823774 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -58.602 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -74.642 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -903.772382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.772382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.972382 (E_RNA) where: Base-Base interactions energy: -550.946 where: short stacking energy: -237.944 Base-Backbone interact. energy: -0.867 local terms energy: -251.158772 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -79.475 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -865.368194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.368194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.568194 (E_RNA) where: Base-Base interactions energy: -513.503 where: short stacking energy: -226.703 Base-Backbone interact. energy: 2.751 local terms energy: -253.815983 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -76.837 Dist. restrs. and SS energy: -100.800 (S_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: 121 Temperature: 1.100000 Total energy: -851.619595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.619595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.819595 (E_RNA) where: Base-Base interactions energy: -506.815 where: short stacking energy: -222.571 Base-Backbone interact. energy: -0.725 local terms energy: -243.280110 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -70.561 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -808.983369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.983369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.783369 (E_RNA) where: Base-Base interactions energy: -478.451 where: short stacking energy: -205.391 Base-Backbone interact. energy: -0.131 local terms energy: -233.200922 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -65.794 Dist. restrs. and SS energy: -97.200 (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: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -679.355533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.355533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.555533 (E_RNA) where: Base-Base interactions energy: -371.962 where: short stacking energy: -162.992 Base-Backbone interact. energy: 3.379 local terms energy: -209.972937 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -616.351636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.351636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.551636 (E_RNA) where: Base-Base interactions energy: -341.334 where: short stacking energy: -148.349 Base-Backbone interact. energy: 0.324 local terms energy: -174.541881 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -622.046518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.046518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.046518 (E_RNA) where: Base-Base interactions energy: -340.956 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.299 local terms energy: -181.791166 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: -99.000 (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: 121 Temperature: 1.350000 Total energy: -596.258313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.258313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.458313 (E_RNA) where: Base-Base interactions energy: -319.847 where: short stacking energy: -135.129 Base-Backbone interact. energy: -0.487 local terms energy: -175.124762 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -27.889 Dist. restrs. and SS energy: -100.800 (S_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: 122 Temperature: 0.900000 Total energy: -932.705483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.705483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.905483 (E_RNA) where: Base-Base interactions energy: -564.845 where: short stacking energy: -241.696 Base-Backbone interact. energy: -0.945 local terms energy: -266.116233 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -77.719 Dist. restrs. and SS energy: -100.800 (S_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: 122 Temperature: 0.950000 Total energy: -903.863959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.863959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.063959 (E_RNA) where: Base-Base interactions energy: -562.027 where: short stacking energy: -239.945 Base-Backbone interact. energy: 0.128 local terms energy: -241.165042 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -71.957 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -908.814406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.814406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.014406 (E_RNA) where: Base-Base interactions energy: -545.576 where: short stacking energy: -246.915 Base-Backbone interact. energy: -0.228 local terms energy: -262.210823 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -57.084 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -79.747 Dist. restrs. and SS energy: -100.800 (S_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: 122 Temperature: 1.050000 Total energy: -862.789279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.789279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.989279 (E_RNA) where: Base-Base interactions energy: -526.584 where: short stacking energy: -225.361 Base-Backbone interact. energy: 1.063 local terms energy: -236.468869 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -64.972 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -831.253912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.253912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.253912 (E_RNA) where: Base-Base interactions energy: -496.459 where: short stacking energy: -201.659 Base-Backbone interact. energy: -0.159 local terms energy: -235.636483 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -67.934 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -819.618884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.618884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.818884 (E_RNA) where: Base-Base interactions energy: -490.878 where: short stacking energy: -206.723 Base-Backbone interact. energy: -2.849 local terms energy: -225.090926 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -71.659 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -697.672334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.672334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.672334 (E_RNA) where: Base-Base interactions energy: -399.677 where: short stacking energy: -184.398 Base-Backbone interact. energy: -0.240 local terms energy: -198.755787 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -620.726653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.726653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.726653 (E_RNA) where: Base-Base interactions energy: -341.076 where: short stacking energy: -156.443 Base-Backbone interact. energy: 1.141 local terms energy: -181.791524 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: -99.000 (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: 122 Temperature: 1.300000 Total energy: -577.816055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.816055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.016055 (E_RNA) where: Base-Base interactions energy: -300.833 where: short stacking energy: -126.807 Base-Backbone interact. energy: 0.589 local terms energy: -176.772265 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -606.864161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.864161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.664161 (E_RNA) where: Base-Base interactions energy: -340.432 where: short stacking energy: -143.118 Base-Backbone interact. energy: -0.611 local terms energy: -168.621485 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -935.020707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.020707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.620707 (E_RNA) where: Base-Base interactions energy: -563.426 where: short stacking energy: -244.601 Base-Backbone interact. energy: -0.689 local terms energy: -275.504949 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -83.053 Dist. restrs. and SS energy: -95.400 (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: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -924.519967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.519967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.519967 (E_RNA) where: Base-Base interactions energy: -564.473 where: short stacking energy: -242.796 Base-Backbone interact. energy: 0.831 local terms energy: -261.878246 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -75.561 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -883.192015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.192015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.392015 (E_RNA) where: Base-Base interactions energy: -543.791 where: short stacking energy: -224.021 Base-Backbone interact. energy: -1.593 local terms energy: -237.008314 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -69.487 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -853.668314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.668314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.468314 (E_RNA) where: Base-Base interactions energy: -499.505 where: short stacking energy: -214.246 Base-Backbone interact. energy: -0.016 local terms energy: -256.947093 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -71.804 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -850.723901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.723901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.723901 (E_RNA) where: Base-Base interactions energy: -516.523 where: short stacking energy: -207.096 Base-Backbone interact. energy: -0.054 local terms energy: -235.147649 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -71.144 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -783.500936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.500936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.500936 (E_RNA) where: Base-Base interactions energy: -465.990 where: short stacking energy: -190.373 Base-Backbone interact. energy: -1.916 local terms energy: -216.594580 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -58.736 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -671.842701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.842701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.042701 (E_RNA) where: Base-Base interactions energy: -353.923 where: short stacking energy: -155.048 Base-Backbone interact. energy: -1.196 local terms energy: -215.923753 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -621.742511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.742511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.942511 (E_RNA) where: Base-Base interactions energy: -338.434 where: short stacking energy: -147.691 Base-Backbone interact. energy: -1.789 local terms energy: -180.719778 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -577.243004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.243004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.443004 (E_RNA) where: Base-Base interactions energy: -313.251 where: short stacking energy: -136.524 Base-Backbone interact. energy: -1.252 local terms energy: -161.940621 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -623.889797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.889797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.689797 (E_RNA) where: Base-Base interactions energy: -343.017 where: short stacking energy: -146.894 Base-Backbone interact. energy: 3.600 local terms energy: -187.272937 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -933.443190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.443190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.643190 (E_RNA) where: Base-Base interactions energy: -566.313 where: short stacking energy: -252.363 Base-Backbone interact. energy: -0.115 local terms energy: -266.215857 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -86.271 Dist. restrs. and SS energy: -100.800 (S_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: 124 Temperature: 0.950000 Total energy: -918.414468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.414468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.614468 (E_RNA) where: Base-Base interactions energy: -566.508 where: short stacking energy: -258.381 Base-Backbone interact. energy: 1.155 local terms energy: -252.261949 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -81.060 Dist. restrs. and SS energy: -100.800 (S_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: 124 Temperature: 1.000000 Total energy: -885.424932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.424932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.624932 (E_RNA) where: Base-Base interactions energy: -539.910 where: short stacking energy: -226.161 Base-Backbone interact. energy: -0.085 local terms energy: -244.630144 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -72.707 Dist. restrs. and SS energy: -100.800 (S_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: -892.093641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.093641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.293641 (E_RNA) where: Base-Base interactions energy: -531.083 where: short stacking energy: -223.326 Base-Backbone interact. energy: -0.265 local terms energy: -259.945330 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -73.848 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -852.901407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.901407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.901407 (E_RNA) where: Base-Base interactions energy: -504.373 where: short stacking energy: -220.382 Base-Backbone interact. energy: 0.124 local terms energy: -249.652393 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -76.445 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -795.981743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.981743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.981743 (E_RNA) where: Base-Base interactions energy: -464.115 where: short stacking energy: -202.649 Base-Backbone interact. energy: -0.005 local terms energy: -232.861986 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -637.542603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.542603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.142603 (E_RNA) where: Base-Base interactions energy: -330.709 where: short stacking energy: -138.838 Base-Backbone interact. energy: 0.765 local terms energy: -212.198825 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -630.553588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.553588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.553588 (E_RNA) where: Base-Base interactions energy: -342.913 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.497 local terms energy: -188.143140 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -647.415049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.415049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.215049 (E_RNA) where: Base-Base interactions energy: -358.477 where: short stacking energy: -155.149 Base-Backbone interact. energy: 0.038 local terms energy: -191.776705 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -574.444754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.444754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.444754 (E_RNA) where: Base-Base interactions energy: -302.584 where: short stacking energy: -120.145 Base-Backbone interact. energy: 0.765 local terms energy: -173.625006 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -947.806982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.806982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.006982 (E_RNA) where: Base-Base interactions energy: -569.554 where: short stacking energy: -259.161 Base-Backbone interact. energy: 1.672 local terms energy: -279.124850 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -86.889 Dist. restrs. and SS energy: -100.800 (S_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: 125 Temperature: 0.950000 Total energy: -923.034273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.034273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.234273 (E_RNA) where: Base-Base interactions energy: -564.336 where: short stacking energy: -248.000 Base-Backbone interact. energy: -0.716 local terms energy: -257.182313 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -77.266 Dist. restrs. and SS energy: -100.800 (S_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: 125 Temperature: 1.000000 Total energy: -888.071085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.071085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.271085 (E_RNA) where: Base-Base interactions energy: -535.823 where: short stacking energy: -227.769 Base-Backbone interact. energy: -0.480 local terms energy: -250.968639 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -68.896 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -895.231278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.231278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.231278 (E_RNA) where: Base-Base interactions energy: -552.546 where: short stacking energy: -245.701 Base-Backbone interact. energy: -1.319 local terms energy: -242.366199 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -75.762 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -843.720870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.720870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.920870 (E_RNA) where: Base-Base interactions energy: -520.543 where: short stacking energy: -216.411 Base-Backbone interact. energy: -0.705 local terms energy: -221.672401 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -66.107 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -786.701157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.701157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.701157 (E_RNA) where: Base-Base interactions energy: -465.543 where: short stacking energy: -187.357 Base-Backbone interact. energy: -0.488 local terms energy: -221.670713 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -56.584 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -625.769814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.769814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.569814 (E_RNA) where: Base-Base interactions energy: -324.564 where: short stacking energy: -126.847 Base-Backbone interact. energy: -1.380 local terms energy: -202.625630 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -650.651340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.651340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.451340 (E_RNA) where: Base-Base interactions energy: -347.731 where: short stacking energy: -138.257 Base-Backbone interact. energy: -0.595 local terms energy: -205.125148 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: -97.200 (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: 125 Temperature: 1.300000 Total energy: -596.929147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.929147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.929147 (E_RNA) where: Base-Base interactions energy: -311.988 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.916 local terms energy: -185.024437 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: -99.000 (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: 125 Temperature: 1.350000 Total energy: -568.269730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.269730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.469730 (E_RNA) where: Base-Base interactions energy: -300.232 where: short stacking energy: -104.253 Base-Backbone interact. energy: 1.027 local terms energy: -168.263873 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -18.274 Dist. restrs. and SS energy: -100.800 (S_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: 126 Temperature: 0.900000 Total energy: -941.678328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.678328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.678328 (E_RNA) where: Base-Base interactions energy: -564.348 where: short stacking energy: -253.269 Base-Backbone interact. energy: -1.186 local terms energy: -277.144848 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -84.984 Dist. restrs. and SS energy: -99.000 (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: 126 Temperature: 0.950000 Total energy: -910.220026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.220026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.420026 (E_RNA) where: Base-Base interactions energy: -554.098 where: short stacking energy: -243.264 Base-Backbone interact. energy: -0.158 local terms energy: -255.164440 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -78.047 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -905.594448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.594448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.594448 (E_RNA) where: Base-Base interactions energy: -548.646 where: short stacking energy: -232.273 Base-Backbone interact. energy: -0.250 local terms energy: -257.698878 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -77.264 Dist. restrs. and SS energy: -99.000 (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: 126 Temperature: 1.050000 Total energy: -896.531100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.531100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.731100 (E_RNA) where: Base-Base interactions energy: -535.224 where: short stacking energy: -224.681 Base-Backbone interact. energy: -1.264 local terms energy: -259.243305 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -76.870 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -856.844924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.844924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.844924 (E_RNA) where: Base-Base interactions energy: -516.863 where: short stacking energy: -208.215 Base-Backbone interact. energy: -2.113 local terms energy: -238.869610 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -69.834 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -799.903898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.903898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.903898 (E_RNA) where: Base-Base interactions energy: -485.911 where: short stacking energy: -201.080 Base-Backbone interact. energy: -0.639 local terms energy: -214.353883 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -55.165 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -702.723323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.723323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.523323 (E_RNA) where: Base-Base interactions energy: -382.225 where: short stacking energy: -169.489 Base-Backbone interact. energy: -1.059 local terms energy: -222.239510 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -637.437563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.437563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.437563 (E_RNA) where: Base-Base interactions energy: -350.276 where: short stacking energy: -150.692 Base-Backbone interact. energy: -2.006 local terms energy: -186.156335 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: -99.000 (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: 126 Temperature: 1.300000 Total energy: -604.331088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.331088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.731088 (E_RNA) where: Base-Base interactions energy: -334.984 where: short stacking energy: -133.205 Base-Backbone interact. energy: -1.884 local terms energy: -173.863090 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -592.477521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.477521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.677521 (E_RNA) where: Base-Base interactions energy: -326.567 where: short stacking energy: -142.934 Base-Backbone interact. energy: -0.255 local terms energy: -164.855686 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: -100.800 (S_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: 127 Temperature: 0.900000 Total energy: -946.662490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.662490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.662490 (E_RNA) where: Base-Base interactions energy: -576.207 where: short stacking energy: -251.962 Base-Backbone interact. energy: -0.162 local terms energy: -271.293902 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -83.875 Dist. restrs. and SS energy: -99.000 (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: 127 Temperature: 0.950000 Total energy: -917.645565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.645565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.645565 (E_RNA) where: Base-Base interactions energy: -563.702 where: short stacking energy: -222.348 Base-Backbone interact. energy: -1.854 local terms energy: -253.089200 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -78.112 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -903.349070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.349070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.549070 (E_RNA) where: Base-Base interactions energy: -546.975 where: short stacking energy: -223.709 Base-Backbone interact. energy: 0.208 local terms energy: -255.781496 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -72.676 Dist. restrs. and SS energy: -100.800 (S_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: -886.646056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.646056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.646056 (E_RNA) where: Base-Base interactions energy: -536.401 where: short stacking energy: -234.520 Base-Backbone interact. energy: 0.720 local terms energy: -251.964123 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -76.263 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -854.934103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.934103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.934103 (E_RNA) where: Base-Base interactions energy: -512.560 where: short stacking energy: -205.693 Base-Backbone interact. energy: 0.690 local terms energy: -244.063795 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -66.693 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -794.816645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.816645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.016645 (E_RNA) where: Base-Base interactions energy: -475.524 where: short stacking energy: -185.403 Base-Backbone interact. energy: -0.290 local terms energy: -218.202779 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -55.376 Dist. restrs. and SS energy: -100.800 (S_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: 127 Temperature: 1.200000 Total energy: -715.802774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.802774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.402774 (E_RNA) where: Base-Base interactions energy: -406.029 where: short stacking energy: -164.686 Base-Backbone interact. energy: -2.009 local terms energy: -212.365421 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -55.448 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -649.115764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.115764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.915764 (E_RNA) where: Base-Base interactions energy: -352.366 where: short stacking energy: -139.161 Base-Backbone interact. energy: -0.592 local terms energy: -198.957129 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -604.288662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.288662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.288662 (E_RNA) where: Base-Base interactions energy: -324.023 where: short stacking energy: -138.912 Base-Backbone interact. energy: -0.030 local terms energy: -181.235757 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -601.701763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.701763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.701763 (E_RNA) where: Base-Base interactions energy: -335.404 where: short stacking energy: -147.143 Base-Backbone interact. energy: -1.836 local terms energy: -174.462542 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: -90.000 (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: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -926.038205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.038205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.238205 (E_RNA) where: Base-Base interactions energy: -551.584 where: short stacking energy: -246.285 Base-Backbone interact. energy: -1.117 local terms energy: -272.537536 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -82.100 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -914.744454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.744454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.944454 (E_RNA) where: Base-Base interactions energy: -561.968 where: short stacking energy: -227.113 Base-Backbone interact. energy: -0.596 local terms energy: -251.380114 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -71.349 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -889.538510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.538510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.738510 (E_RNA) where: Base-Base interactions energy: -528.068 where: short stacking energy: -215.364 Base-Backbone interact. energy: -1.289 local terms energy: -259.381739 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -71.192 Dist. restrs. and SS energy: -100.800 (S_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: 128 Temperature: 1.050000 Total energy: -898.262851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.262851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.262851 (E_RNA) where: Base-Base interactions energy: -541.283 where: short stacking energy: -233.039 Base-Backbone interact. energy: 0.319 local terms energy: -258.299019 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -78.682 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -862.668433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.668433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.668433 (E_RNA) where: Base-Base interactions energy: -522.929 where: short stacking energy: -220.853 Base-Backbone interact. energy: -2.096 local terms energy: -238.643432 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -70.922 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -824.119272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.119272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.119272 (E_RNA) where: Base-Base interactions energy: -493.314 where: short stacking energy: -220.870 Base-Backbone interact. energy: 1.195 local terms energy: -233.000777 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -68.330 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -665.407673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.407673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407673 (E_RNA) where: Base-Base interactions energy: -367.674 where: short stacking energy: -150.227 Base-Backbone interact. energy: 0.598 local terms energy: -199.331512 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -687.558489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.558489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.358489 (E_RNA) where: Base-Base interactions energy: -382.638 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.581 local terms energy: -207.138932 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -579.662153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.662153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.662153 (E_RNA) where: Base-Base interactions energy: -309.192 where: short stacking energy: -125.012 Base-Backbone interact. energy: 0.036 local terms energy: -171.505865 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -599.458867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.458867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.658867 (E_RNA) where: Base-Base interactions energy: -326.983 where: short stacking energy: -150.464 Base-Backbone interact. energy: -2.422 local terms energy: -169.254750 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: -100.800 (S_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: 129 Temperature: 0.900000 Total energy: -927.233466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.233466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.433466 (E_RNA) where: Base-Base interactions energy: -561.906 where: short stacking energy: -236.645 Base-Backbone interact. energy: 0.168 local terms energy: -264.695129 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -75.315 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -912.108482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.108482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.308482 (E_RNA) where: Base-Base interactions energy: -542.468 where: short stacking energy: -243.898 Base-Backbone interact. energy: -0.102 local terms energy: -268.738019 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -87.976 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -886.711021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.711021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.711021 (E_RNA) where: Base-Base interactions energy: -543.313 where: short stacking energy: -230.507 Base-Backbone interact. energy: -0.173 local terms energy: -244.224586 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -71.883 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -873.652424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.652424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.652424 (E_RNA) where: Base-Base interactions energy: -517.717 where: short stacking energy: -212.662 Base-Backbone interact. energy: -0.364 local terms energy: -256.571696 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -75.342 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -833.579165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.579165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.779165 (E_RNA) where: Base-Base interactions energy: -492.396 where: short stacking energy: -221.856 Base-Backbone interact. energy: -0.453 local terms energy: -239.930794 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -71.561 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -793.608005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.608005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.608005 (E_RNA) where: Base-Base interactions energy: -463.234 where: short stacking energy: -203.462 Base-Backbone interact. energy: 0.272 local terms energy: -231.646515 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -60.938 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -630.471864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.471864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.471864 (E_RNA) where: Base-Base interactions energy: -349.162 where: short stacking energy: -144.993 Base-Backbone interact. energy: -0.191 local terms energy: -182.119322 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -633.408630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.408630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.608630 (E_RNA) where: Base-Base interactions energy: -353.725 where: short stacking energy: -148.500 Base-Backbone interact. energy: 2.882 local terms energy: -181.765135 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -592.145976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.145976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.145976 (E_RNA) where: Base-Base interactions energy: -318.439 where: short stacking energy: -137.115 Base-Backbone interact. energy: -1.302 local terms energy: -173.405133 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -29.693 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -602.261477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.261477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.661477 (E_RNA) where: Base-Base interactions energy: -336.860 where: short stacking energy: -140.542 Base-Backbone interact. energy: -1.752 local terms energy: -170.050107 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -929.706312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.706312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.906312 (E_RNA) where: Base-Base interactions energy: -551.163 where: short stacking energy: -239.164 Base-Backbone interact. energy: 1.548 local terms energy: -279.290961 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -55.153 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -81.682 Dist. restrs. and SS energy: -100.800 (S_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: 130 Temperature: 0.950000 Total energy: -912.749308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.749308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.749308 (E_RNA) where: Base-Base interactions energy: -544.395 where: short stacking energy: -226.512 Base-Backbone interact. energy: -0.406 local terms energy: -268.948890 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -76.168 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -899.937536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.937536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.137536 (E_RNA) where: Base-Base interactions energy: -533.691 where: short stacking energy: -233.626 Base-Backbone interact. energy: 0.389 local terms energy: -265.835605 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -75.813 Dist. restrs. and SS energy: -100.800 (S_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: 130 Temperature: 1.050000 Total energy: -880.835916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.835916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.035916 (E_RNA) where: Base-Base interactions energy: -537.552 where: short stacking energy: -238.176 Base-Backbone interact. energy: -0.434 local terms energy: -242.050392 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -79.456 Dist. restrs. and SS energy: -100.800 (S_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: 130 Temperature: 1.100000 Total energy: -813.508857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.508857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.508857 (E_RNA) where: Base-Base interactions energy: -489.558 where: short stacking energy: -209.904 Base-Backbone interact. energy: -0.982 local terms energy: -223.969377 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -69.551 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -789.026193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.026193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.226193 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -178.568 Base-Backbone interact. energy: 0.514 local terms energy: -245.592327 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -59.327 Dist. restrs. and SS energy: -100.800 (S_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: 130 Temperature: 1.200000 Total energy: -642.901950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.901950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.701950 (E_RNA) where: Base-Base interactions energy: -359.701 where: short stacking energy: -138.791 Base-Backbone interact. energy: 0.674 local terms energy: -186.674723 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -631.910028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.910028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.910028 (E_RNA) where: Base-Base interactions energy: -340.971 where: short stacking energy: -144.308 Base-Backbone interact. energy: 1.590 local terms energy: -193.529193 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -642.016082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.016082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.416082 (E_RNA) where: Base-Base interactions energy: -354.707 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.938 local terms energy: -192.770855 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -549.639659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.639659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.639659 (E_RNA) where: Base-Base interactions energy: -301.414 where: short stacking energy: -122.336 Base-Backbone interact. energy: -0.167 local terms energy: -149.059012 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -928.844890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.844890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.844890 (E_RNA) where: Base-Base interactions energy: -566.823 where: short stacking energy: -251.899 Base-Backbone interact. energy: -0.183 local terms energy: -262.839004 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -84.785 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -907.004001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.004001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.804001 (E_RNA) where: Base-Base interactions energy: -551.949 where: short stacking energy: -243.023 Base-Backbone interact. energy: -0.001 local terms energy: -257.854737 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -75.845 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -916.512697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.512697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.712697 (E_RNA) where: Base-Base interactions energy: -553.634 where: short stacking energy: -234.836 Base-Backbone interact. energy: -0.531 local terms energy: -261.548315 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -77.292 Dist. restrs. and SS energy: -100.800 (S_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: 131 Temperature: 1.050000 Total energy: -883.539800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.539800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.739800 (E_RNA) where: Base-Base interactions energy: -512.161 where: short stacking energy: -226.187 Base-Backbone interact. energy: -0.438 local terms energy: -270.140123 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -77.281 Dist. restrs. and SS energy: -100.800 (S_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: -838.439233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.439233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.439233 (E_RNA) where: Base-Base interactions energy: -494.304 where: short stacking energy: -205.525 Base-Backbone interact. energy: -0.716 local terms energy: -244.419039 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -66.721 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -787.499646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.499646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.299646 (E_RNA) where: Base-Base interactions energy: -459.499 where: short stacking energy: -185.156 Base-Backbone interact. energy: -1.048 local terms energy: -229.753215 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -59.024 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -666.571046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.571046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.771046 (E_RNA) where: Base-Base interactions energy: -371.771 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.046 local terms energy: -193.954340 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -607.244029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.244029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.244029 (E_RNA) where: Base-Base interactions energy: -314.038 where: short stacking energy: -127.478 Base-Backbone interact. energy: -1.334 local terms energy: -192.871748 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -585.087716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.087716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.087716 (E_RNA) where: Base-Base interactions energy: -295.016 where: short stacking energy: -131.698 Base-Backbone interact. energy: 0.704 local terms energy: -191.776016 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: -99.000 (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: 131 Temperature: 1.350000 Total energy: -575.678236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.678236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.278236 (E_RNA) where: Base-Base interactions energy: -311.215 where: short stacking energy: -115.719 Base-Backbone interact. energy: -0.711 local terms energy: -168.352902 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -939.159430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.159430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.159430 (E_RNA) where: Base-Base interactions energy: -560.576 where: short stacking energy: -246.828 Base-Backbone interact. energy: -0.444 local terms energy: -279.139773 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -78.278 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -907.681862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.681862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.881862 (E_RNA) where: Base-Base interactions energy: -550.820 where: short stacking energy: -234.103 Base-Backbone interact. energy: 2.857 local terms energy: -258.918853 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -72.065 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -907.601942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.601942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.001942 (E_RNA) where: Base-Base interactions energy: -543.286 where: short stacking energy: -244.217 Base-Backbone interact. energy: -0.495 local terms energy: -270.221108 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -82.390 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -894.714405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.714405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.714405 (E_RNA) where: Base-Base interactions energy: -553.702 where: short stacking energy: -232.387 Base-Backbone interact. energy: -1.001 local terms energy: -241.012003 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -78.446 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -836.291295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.291295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.091295 (E_RNA) where: Base-Base interactions energy: -495.774 where: short stacking energy: -219.954 Base-Backbone interact. energy: -0.166 local terms energy: -243.150981 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -69.953 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -818.729335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.729335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.929335 (E_RNA) where: Base-Base interactions energy: -481.289 where: short stacking energy: -189.382 Base-Backbone interact. energy: -1.121 local terms energy: -235.519050 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: -100.800 (S_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: 132 Temperature: 1.200000 Total energy: -727.548443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.548443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.748443 (E_RNA) where: Base-Base interactions energy: -417.269 where: short stacking energy: -177.848 Base-Backbone interact. energy: 1.882 local terms energy: -211.361833 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -57.738 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -612.762698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.762698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.762698 (E_RNA) where: Base-Base interactions energy: -321.880 where: short stacking energy: -139.984 Base-Backbone interact. energy: 0.010 local terms energy: -191.893009 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: -99.000 (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: 132 Temperature: 1.300000 Total energy: -585.392478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.392478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.592478 (E_RNA) where: Base-Base interactions energy: -317.835 where: short stacking energy: -128.305 Base-Backbone interact. energy: -0.805 local terms energy: -165.952752 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -543.113840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.113840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.913840 (E_RNA) where: Base-Base interactions energy: -290.670 where: short stacking energy: -118.123 Base-Backbone interact. energy: -1.051 local terms energy: -154.193047 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -931.482264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.482264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.682264 (E_RNA) where: Base-Base interactions energy: -558.157 where: short stacking energy: -242.430 Base-Backbone interact. energy: -0.356 local terms energy: -272.169238 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -81.359 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -929.704629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.704629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.904629 (E_RNA) where: Base-Base interactions energy: -558.475 where: short stacking energy: -256.559 Base-Backbone interact. energy: 0.353 local terms energy: -270.782003 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -81.837 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -900.395220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.395220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.395220 (E_RNA) where: Base-Base interactions energy: -542.993 where: short stacking energy: -241.059 Base-Backbone interact. energy: -0.037 local terms energy: -258.364607 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -76.566 Dist. restrs. and SS energy: -99.000 (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: 133 Temperature: 1.050000 Total energy: -863.226297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.226297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.226297 (E_RNA) where: Base-Base interactions energy: -518.918 where: short stacking energy: -204.498 Base-Backbone interact. energy: -0.248 local terms energy: -245.060575 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -66.037 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -874.329017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.329017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.529017 (E_RNA) where: Base-Base interactions energy: -522.629 where: short stacking energy: -218.959 Base-Backbone interact. energy: 0.045 local terms energy: -250.944460 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -75.281 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -787.584676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.584676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.384676 (E_RNA) where: Base-Base interactions energy: -466.595 where: short stacking energy: -205.657 Base-Backbone interact. energy: 0.370 local terms energy: -224.159380 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -62.852 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -739.401486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.401486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.401486 (E_RNA) where: Base-Base interactions energy: -422.840 where: short stacking energy: -173.283 Base-Backbone interact. energy: -0.684 local terms energy: -216.876816 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -58.515 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -614.907280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.907280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.107280 (E_RNA) where: Base-Base interactions energy: -323.561 where: short stacking energy: -130.940 Base-Backbone interact. energy: -0.847 local terms energy: -189.699337 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -589.077002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.077002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.077002 (E_RNA) where: Base-Base interactions energy: -313.552 where: short stacking energy: -126.178 Base-Backbone interact. energy: -0.903 local terms energy: -175.622628 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -559.746946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.746946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.346946 (E_RNA) where: Base-Base interactions energy: -308.115 where: short stacking energy: -129.509 Base-Backbone interact. energy: 0.340 local terms energy: -156.571963 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -19.596 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -924.524096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.524096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.724096 (E_RNA) where: Base-Base interactions energy: -559.087 where: short stacking energy: -238.756 Base-Backbone interact. energy: -0.183 local terms energy: -264.453651 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -82.839 Dist. restrs. and SS energy: -100.800 (S_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: 134 Temperature: 0.950000 Total energy: -925.730446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.730446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.930446 (E_RNA) where: Base-Base interactions energy: -562.544 where: short stacking energy: -227.353 Base-Backbone interact. energy: -3.324 local terms energy: -259.062542 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -79.601 Dist. restrs. and SS energy: -100.800 (S_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: 134 Temperature: 1.000000 Total energy: -869.534506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.534506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.534506 (E_RNA) where: Base-Base interactions energy: -513.897 where: short stacking energy: -214.819 Base-Backbone interact. energy: 4.015 local terms energy: -260.651894 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -44.478 tors. eta vs tors. theta energy: -68.061 Dist. restrs. and SS energy: -99.000 (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: 134 Temperature: 1.050000 Total energy: -896.062149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.062149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.262149 (E_RNA) where: Base-Base interactions energy: -537.746 where: short stacking energy: -240.680 Base-Backbone interact. energy: -0.136 local terms energy: -257.380100 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -82.458 Dist. restrs. and SS energy: -100.800 (S_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: 134 Temperature: 1.100000 Total energy: -869.802122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.802122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.002122 (E_RNA) where: Base-Base interactions energy: -525.207 where: short stacking energy: -229.828 Base-Backbone interact. energy: 0.735 local terms energy: -244.530404 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -77.556 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -776.133096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.133096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.333096 (E_RNA) where: Base-Base interactions energy: -454.991 where: short stacking energy: -192.846 Base-Backbone interact. energy: 0.594 local terms energy: -220.936006 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: -100.800 (S_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: 134 Temperature: 1.200000 Total energy: -741.740226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.740226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.540226 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -181.549 Base-Backbone interact. energy: 2.720 local terms energy: -211.933699 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -623.634281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.634281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.634281 (E_RNA) where: Base-Base interactions energy: -339.183 where: short stacking energy: -139.113 Base-Backbone interact. energy: -0.678 local terms energy: -184.773859 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: -99.000 (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: 134 Temperature: 1.300000 Total energy: -592.633818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.633818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.233818 (E_RNA) where: Base-Base interactions energy: -326.535 where: short stacking energy: -141.247 Base-Backbone interact. energy: -1.790 local terms energy: -168.908917 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -549.670558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.670558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.270558 (E_RNA) where: Base-Base interactions energy: -291.230 where: short stacking energy: -110.689 Base-Backbone interact. energy: 0.190 local terms energy: -163.230100 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -929.098622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.098622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.898622 (E_RNA) where: Base-Base interactions energy: -558.021 where: short stacking energy: -225.417 Base-Backbone interact. energy: -0.914 local terms energy: -272.962925 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -75.560 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -934.576681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.576681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.376681 (E_RNA) where: Base-Base interactions energy: -568.683 where: short stacking energy: -245.186 Base-Backbone interact. energy: -0.578 local terms energy: -268.116250 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -76.486 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -863.203381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.203381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.203381 (E_RNA) where: Base-Base interactions energy: -511.571 where: short stacking energy: -217.607 Base-Backbone interact. energy: -0.447 local terms energy: -252.184674 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -71.960 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -889.495706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.495706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.295706 (E_RNA) where: Base-Base interactions energy: -531.509 where: short stacking energy: -231.465 Base-Backbone interact. energy: -0.118 local terms energy: -260.669223 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -78.149 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -868.933947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.933947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.133947 (E_RNA) where: Base-Base interactions energy: -524.756 where: short stacking energy: -218.085 Base-Backbone interact. energy: 0.601 local terms energy: -243.979400 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -72.569 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -756.600044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.600044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.200044 (E_RNA) where: Base-Base interactions energy: -455.527 where: short stacking energy: -170.784 Base-Backbone interact. energy: 3.076 local terms energy: -208.749203 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: -95.400 (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: 135 Temperature: 1.200000 Total energy: -756.232501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.232501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.432501 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -183.842 Base-Backbone interact. energy: -0.171 local terms energy: -216.834370 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -64.551 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -601.105972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.105972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.105972 (E_RNA) where: Base-Base interactions energy: -332.090 where: short stacking energy: -138.021 Base-Backbone interact. energy: 1.033 local terms energy: -171.048780 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -607.184293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.184293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.984293 (E_RNA) where: Base-Base interactions energy: -325.415 where: short stacking energy: -139.045 Base-Backbone interact. energy: 4.808 local terms energy: -189.377893 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -572.204707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.204707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.204707 (E_RNA) where: Base-Base interactions energy: -297.047 where: short stacking energy: -121.960 Base-Backbone interact. energy: -0.617 local terms energy: -175.540751 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -924.066924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.066924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.066924 (E_RNA) where: Base-Base interactions energy: -552.313 where: short stacking energy: -227.175 Base-Backbone interact. energy: -0.458 local terms energy: -272.296090 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -78.123 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -930.760526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.760526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.760526 (E_RNA) where: Base-Base interactions energy: -561.528 where: short stacking energy: -244.883 Base-Backbone interact. energy: -0.180 local terms energy: -270.052243 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -81.742 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -909.120277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.120277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.320277 (E_RNA) where: Base-Base interactions energy: -549.977 where: short stacking energy: -259.885 Base-Backbone interact. energy: -0.055 local terms energy: -258.287851 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -83.771 Dist. restrs. and SS energy: -100.800 (S_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: 136 Temperature: 1.050000 Total energy: -853.351883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.351883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.551883 (E_RNA) where: Base-Base interactions energy: -516.787 where: short stacking energy: -221.288 Base-Backbone interact. energy: -0.713 local terms energy: -235.051109 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -64.039 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -887.028111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.028111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.628111 (E_RNA) where: Base-Base interactions energy: -536.464 where: short stacking energy: -237.043 Base-Backbone interact. energy: 1.126 local terms energy: -256.289514 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -77.775 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -748.570511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.570511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.170511 (E_RNA) where: Base-Base interactions energy: -440.112 where: short stacking energy: -173.207 Base-Backbone interact. energy: -1.474 local terms energy: -211.584789 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -57.526 Dist. restrs. and SS energy: -95.400 (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: 136 Temperature: 1.200000 Total energy: -785.385413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.385413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.385413 (E_RNA) where: Base-Base interactions energy: -457.757 where: short stacking energy: -190.952 Base-Backbone interact. energy: -0.804 local terms energy: -227.823857 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -65.072 Dist. restrs. and SS energy: -99.000 (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: 136 Temperature: 1.250000 Total energy: -638.519925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.519925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.719925 (E_RNA) where: Base-Base interactions energy: -363.017 where: short stacking energy: -149.046 Base-Backbone interact. energy: 0.048 local terms energy: -174.750827 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -592.443346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.443346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.043346 (E_RNA) where: Base-Base interactions energy: -324.203 where: short stacking energy: -140.299 Base-Backbone interact. energy: -0.489 local terms energy: -172.350887 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -587.877673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.877673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.477673 (E_RNA) where: Base-Base interactions energy: -328.541 where: short stacking energy: -133.561 Base-Backbone interact. energy: 2.834 local terms energy: -166.770913 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -924.598658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.598658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.598658 (E_RNA) where: Base-Base interactions energy: -549.946 where: short stacking energy: -240.802 Base-Backbone interact. energy: 0.082 local terms energy: -275.734745 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -82.196 Dist. restrs. and SS energy: -99.000 (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: 137 Temperature: 0.950000 Total energy: -920.150533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.150533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.350533 (E_RNA) where: Base-Base interactions energy: -534.989 where: short stacking energy: -246.128 Base-Backbone interact. energy: -0.090 local terms energy: -284.271038 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -61.064 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -84.676 Dist. restrs. and SS energy: -100.800 (S_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: -902.492767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.492767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.092767 (E_RNA) where: Base-Base interactions energy: -542.358 where: short stacking energy: -240.711 Base-Backbone interact. energy: -0.323 local terms energy: -264.411980 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -78.939 Dist. restrs. and SS energy: -95.400 (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: -896.064807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.064807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.264807 (E_RNA) where: Base-Base interactions energy: -548.820 where: short stacking energy: -231.175 Base-Backbone interact. energy: -1.576 local terms energy: -244.868996 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -72.677 Dist. restrs. and SS energy: -100.800 (S_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: 137 Temperature: 1.100000 Total energy: -824.657428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.657428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.857428 (E_RNA) where: Base-Base interactions energy: -494.252 where: short stacking energy: -207.789 Base-Backbone interact. energy: 1.836 local terms energy: -231.441619 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -62.704 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -827.124541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.124541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.124541 (E_RNA) where: Base-Base interactions energy: -492.046 where: short stacking energy: -207.970 Base-Backbone interact. energy: 1.632 local terms energy: -237.710647 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -66.975 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -761.978214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.978214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.778214 (E_RNA) where: Base-Base interactions energy: -426.191 where: short stacking energy: -178.279 Base-Backbone interact. energy: -1.073 local terms energy: -237.513373 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -60.780 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -639.222098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.222098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.822098 (E_RNA) where: Base-Base interactions energy: -343.049 where: short stacking energy: -135.262 Base-Backbone interact. energy: -0.992 local terms energy: -199.781271 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -577.924003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.924003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.724003 (E_RNA) where: Base-Base interactions energy: -298.695 where: short stacking energy: -120.246 Base-Backbone interact. energy: 1.342 local terms energy: -183.370883 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -562.200668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.200668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.200668 (E_RNA) where: Base-Base interactions energy: -294.018 where: short stacking energy: -123.586 Base-Backbone interact. energy: 1.087 local terms energy: -170.269324 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -949.729369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.729369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.929369 (E_RNA) where: Base-Base interactions energy: -585.944 where: short stacking energy: -236.469 Base-Backbone interact. energy: 0.073 local terms energy: -263.057871 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -79.225 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -915.172952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.172952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.372952 (E_RNA) where: Base-Base interactions energy: -553.299 where: short stacking energy: -243.509 Base-Backbone interact. energy: 1.516 local terms energy: -262.589472 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -78.586 Dist. restrs. and SS energy: -100.800 (S_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: 138 Temperature: 1.000000 Total energy: -901.655712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.655712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.455712 (E_RNA) where: Base-Base interactions energy: -542.392 where: short stacking energy: -233.377 Base-Backbone interact. energy: 1.232 local terms energy: -263.296111 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -77.207 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -869.634331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.634331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.634331 (E_RNA) where: Base-Base interactions energy: -523.581 where: short stacking energy: -221.310 Base-Backbone interact. energy: -0.597 local terms energy: -246.456759 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -68.688 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -844.641053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.641053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.841053 (E_RNA) where: Base-Base interactions energy: -507.125 where: short stacking energy: -223.346 Base-Backbone interact. energy: -0.333 local terms energy: -236.382615 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -69.225 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -805.972469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.972469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.972469 (E_RNA) where: Base-Base interactions energy: -487.173 where: short stacking energy: -211.432 Base-Backbone interact. energy: -0.485 local terms energy: -219.314426 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -63.894 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -769.228943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.228943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.228943 (E_RNA) where: Base-Base interactions energy: -445.196 where: short stacking energy: -178.118 Base-Backbone interact. energy: -0.839 local terms energy: -224.193972 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -55.549 Dist. restrs. and SS energy: -99.000 (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: 138 Temperature: 1.250000 Total energy: -619.748616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.748616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.948616 (E_RNA) where: Base-Base interactions energy: -340.376 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.092 local terms energy: -178.480543 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: -100.800 (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: 138 Temperature: 1.300000 Total energy: -583.155496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.155496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.155496 (E_RNA) where: Base-Base interactions energy: -306.962 where: short stacking energy: -142.751 Base-Backbone interact. energy: 1.512 local terms energy: -178.705741 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -583.444110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.444110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.644110 (E_RNA) where: Base-Base interactions energy: -303.171 where: short stacking energy: -126.063 Base-Backbone interact. energy: 1.323 local terms energy: -180.795508 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: -100.800 (S_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: 139 Temperature: 0.900000 Total energy: -957.990183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.990183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.190183 (E_RNA) where: Base-Base interactions energy: -587.024 where: short stacking energy: -247.162 Base-Backbone interact. energy: -0.272 local terms energy: -269.893913 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -81.294 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -912.859666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.859666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.059666 (E_RNA) where: Base-Base interactions energy: -547.855 where: short stacking energy: -246.244 Base-Backbone interact. energy: -1.342 local terms energy: -262.863076 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -80.225 Dist. restrs. and SS energy: -100.800 (S_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: 139 Temperature: 1.000000 Total energy: -902.702085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.702085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.902085 (E_RNA) where: Base-Base interactions energy: -541.343 where: short stacking energy: -238.397 Base-Backbone interact. energy: -0.555 local terms energy: -260.004033 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -73.375 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -873.170884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.170884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.970884 (E_RNA) where: Base-Base interactions energy: -535.738 where: short stacking energy: -216.130 Base-Backbone interact. energy: -0.272 local terms energy: -239.960909 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -63.788 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -857.360794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.360794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.160794 (E_RNA) where: Base-Base interactions energy: -529.264 where: short stacking energy: -211.701 Base-Backbone interact. energy: -0.213 local terms energy: -230.683791 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -62.389 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -803.472095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.472095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.672095 (E_RNA) where: Base-Base interactions energy: -478.340 where: short stacking energy: -195.122 Base-Backbone interact. energy: -1.936 local terms energy: -222.396312 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -58.199 Dist. restrs. and SS energy: -100.800 (S_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: 139 Temperature: 1.200000 Total energy: -774.898829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.898829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.098829 (E_RNA) where: Base-Base interactions energy: -458.029 where: short stacking energy: -176.244 Base-Backbone interact. energy: -1.435 local terms energy: -214.634206 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -57.199 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -611.907412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.907412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.107412 (E_RNA) where: Base-Base interactions energy: -323.619 where: short stacking energy: -148.477 Base-Backbone interact. energy: -0.574 local terms energy: -186.913980 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -605.816487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.816487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.816487 (E_RNA) where: Base-Base interactions energy: -304.598 where: short stacking energy: -139.504 Base-Backbone interact. energy: -0.709 local terms energy: -201.509221 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -621.707180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.707180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.707180 (E_RNA) where: Base-Base interactions energy: -335.284 where: short stacking energy: -141.477 Base-Backbone interact. energy: -1.090 local terms energy: -186.333057 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -925.164330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.164330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.364330 (E_RNA) where: Base-Base interactions energy: -554.095 where: short stacking energy: -236.728 Base-Backbone interact. energy: -0.416 local terms energy: -269.853222 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -76.526 Dist. restrs. and SS energy: -100.800 (S_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: 140 Temperature: 0.950000 Total energy: -912.009479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.009479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.209479 (E_RNA) where: Base-Base interactions energy: -551.531 where: short stacking energy: -226.829 Base-Backbone interact. energy: -0.976 local terms energy: -258.701789 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -77.987 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -890.332018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.332018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.132018 (E_RNA) where: Base-Base interactions energy: -522.051 where: short stacking energy: -225.898 Base-Backbone interact. energy: -0.296 local terms energy: -270.784832 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -57.829 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -74.921 Dist. restrs. and SS energy: -97.200 (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: 140 Temperature: 1.050000 Total energy: -864.722715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.722715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.722715 (E_RNA) where: Base-Base interactions energy: -521.286 where: short stacking energy: -221.912 Base-Backbone interact. energy: 0.754 local terms energy: -245.189963 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -847.339061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.339061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.539061 (E_RNA) where: Base-Base interactions energy: -505.553 where: short stacking energy: -208.157 Base-Backbone interact. energy: -0.051 local terms energy: -240.935373 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -72.977 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -781.338066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.338066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.538066 (E_RNA) where: Base-Base interactions energy: -455.255 where: short stacking energy: -190.683 Base-Backbone interact. energy: -0.091 local terms energy: -225.191861 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -54.552 Dist. restrs. and SS energy: -100.800 (S_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: 140 Temperature: 1.200000 Total energy: -761.741328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.741328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.741328 (E_RNA) where: Base-Base interactions energy: -444.103 where: short stacking energy: -187.072 Base-Backbone interact. energy: -0.781 local terms energy: -217.857862 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -58.189 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -592.426094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.426094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.426094 (E_RNA) where: Base-Base interactions energy: -307.448 where: short stacking energy: -137.146 Base-Backbone interact. energy: 0.052 local terms energy: -186.029966 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: -99.000 (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: 140 Temperature: 1.300000 Total energy: -610.888699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.888699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.088699 (E_RNA) where: Base-Base interactions energy: -321.015 where: short stacking energy: -139.695 Base-Backbone interact. energy: 1.373 local terms energy: -190.447383 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -562.050950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.050950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.850950 (E_RNA) where: Base-Base interactions energy: -302.332 where: short stacking energy: -125.416 Base-Backbone interact. energy: -0.167 local terms energy: -162.352065 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -937.475553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.475553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.475553 (E_RNA) where: Base-Base interactions energy: -562.009 where: short stacking energy: -238.260 Base-Backbone interact. energy: -0.678 local terms energy: -275.788884 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -83.115 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -918.045856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.045856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.045856 (E_RNA) where: Base-Base interactions energy: -549.298 where: short stacking energy: -248.460 Base-Backbone interact. energy: -0.415 local terms energy: -269.333255 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -43.843 tors. eta vs tors. theta energy: -79.134 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -914.089104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.089104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.089104 (E_RNA) where: Base-Base interactions energy: -542.292 where: short stacking energy: -240.093 Base-Backbone interact. energy: 0.069 local terms energy: -272.865988 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -80.741 Dist. restrs. and SS energy: -99.000 (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: 141 Temperature: 1.050000 Total energy: -848.756421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.756421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.756421 (E_RNA) where: Base-Base interactions energy: -510.564 where: short stacking energy: -226.631 Base-Backbone interact. energy: -0.555 local terms energy: -238.637703 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -70.152 Dist. restrs. and SS energy: -99.000 (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: 141 Temperature: 1.100000 Total energy: -850.580156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.580156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.580156 (E_RNA) where: Base-Base interactions energy: -517.075 where: short stacking energy: -223.910 Base-Backbone interact. energy: -0.399 local terms energy: -234.106903 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -72.672 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -823.077890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.077890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.677890 (E_RNA) where: Base-Base interactions energy: -495.053 where: short stacking energy: -215.782 Base-Backbone interact. energy: 1.433 local terms energy: -234.057634 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -765.068491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.068491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.868491 (E_RNA) where: Base-Base interactions energy: -445.966 where: short stacking energy: -199.988 Base-Backbone interact. energy: -0.328 local terms energy: -221.574520 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -63.320 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -616.704328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.704328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.704328 (E_RNA) where: Base-Base interactions energy: -322.605 where: short stacking energy: -140.603 Base-Backbone interact. energy: -0.342 local terms energy: -194.757515 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -598.158055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.158055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.558055 (E_RNA) where: Base-Base interactions energy: -325.756 where: short stacking energy: -130.507 Base-Backbone interact. energy: 3.671 local terms energy: -182.472999 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -579.854057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.854057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.054057 (E_RNA) where: Base-Base interactions energy: -310.296 where: short stacking energy: -134.418 Base-Backbone interact. energy: 0.297 local terms energy: -169.055198 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: -100.800 (S_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: 142 Temperature: 0.900000 Total energy: -925.762487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.762487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.962487 (E_RNA) where: Base-Base interactions energy: -553.858 where: short stacking energy: -238.959 Base-Backbone interact. energy: -0.220 local terms energy: -270.884429 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -43.884 tors. eta vs tors. theta energy: -79.205 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -915.950068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.950068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.950068 (E_RNA) where: Base-Base interactions energy: -555.930 where: short stacking energy: -241.863 Base-Backbone interact. energy: -0.208 local terms energy: -260.811876 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -54.206 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -75.438 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -865.555944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.555944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.355944 (E_RNA) where: Base-Base interactions energy: -518.381 where: short stacking energy: -231.308 Base-Backbone interact. energy: -1.064 local terms energy: -248.910316 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -72.095 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -879.627141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.627141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.827141 (E_RNA) where: Base-Base interactions energy: -523.293 where: short stacking energy: -221.228 Base-Backbone interact. energy: -0.766 local terms energy: -254.768949 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -76.533 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -870.945341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.945341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.945341 (E_RNA) where: Base-Base interactions energy: -519.697 where: short stacking energy: -220.494 Base-Backbone interact. energy: -1.016 local terms energy: -251.231650 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -70.277 Dist. restrs. and SS energy: -99.000 (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: 142 Temperature: 1.150000 Total energy: -835.095442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.095442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.095442 (E_RNA) where: Base-Base interactions energy: -506.717 where: short stacking energy: -222.391 Base-Backbone interact. energy: -0.029 local terms energy: -229.348797 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -68.065 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -803.582610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.582610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.582610 (E_RNA) where: Base-Base interactions energy: -478.793 where: short stacking energy: -216.474 Base-Backbone interact. energy: -0.240 local terms energy: -225.549784 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -70.726 Dist. restrs. and SS energy: -99.000 (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: 142 Temperature: 1.250000 Total energy: -624.126427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.126427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.126427 (E_RNA) where: Base-Base interactions energy: -336.770 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.857 local terms energy: -187.499718 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -578.845755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.845755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.645755 (E_RNA) where: Base-Base interactions energy: -304.513 where: short stacking energy: -127.273 Base-Backbone interact. energy: -0.650 local terms energy: -176.482202 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -591.355577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.355577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.355577 (E_RNA) where: Base-Base interactions energy: -313.750 where: short stacking energy: -143.315 Base-Backbone interact. energy: -1.584 local terms energy: -177.022086 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -933.932937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.932937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.132937 (E_RNA) where: Base-Base interactions energy: -556.033 where: short stacking energy: -245.982 Base-Backbone interact. energy: -0.506 local terms energy: -276.594304 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -59.259 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -83.451 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -895.187382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.187382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.387382 (E_RNA) where: Base-Base interactions energy: -524.066 where: short stacking energy: -235.560 Base-Backbone interact. energy: -0.205 local terms energy: -270.115816 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -83.685 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -915.081156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.081156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.281156 (E_RNA) where: Base-Base interactions energy: -542.235 where: short stacking energy: -237.079 Base-Backbone interact. energy: -0.896 local terms energy: -271.150015 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -58.043 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -82.941 Dist. restrs. and SS energy: -100.800 (S_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: 143 Temperature: 1.050000 Total energy: -883.109090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.109090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.109090 (E_RNA) where: Base-Base interactions energy: -526.487 where: short stacking energy: -217.152 Base-Backbone interact. energy: 0.827 local terms energy: -258.448589 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -77.102 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -848.232129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.232129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.432129 (E_RNA) where: Base-Base interactions energy: -495.509 where: short stacking energy: -215.764 Base-Backbone interact. energy: 0.417 local terms energy: -252.341058 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -69.914 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -832.872922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.872922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.672922 (E_RNA) where: Base-Base interactions energy: -484.523 where: short stacking energy: -200.347 Base-Backbone interact. energy: -1.385 local terms energy: -249.764898 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -73.514 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -744.389482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.389482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.389482 (E_RNA) where: Base-Base interactions energy: -432.190 where: short stacking energy: -173.750 Base-Backbone interact. energy: -0.840 local terms energy: -212.359100 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: -99.000 (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: 143 Temperature: 1.250000 Total energy: -645.457517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.457517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.457517 (E_RNA) where: Base-Base interactions energy: -347.593 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.653 local terms energy: -198.211162 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -593.160074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.160074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.160074 (E_RNA) where: Base-Base interactions energy: -321.965 where: short stacking energy: -135.005 Base-Backbone interact. energy: 2.184 local terms energy: -174.379420 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -617.899768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.899768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.099768 (E_RNA) where: Base-Base interactions energy: -339.308 where: short stacking energy: -140.175 Base-Backbone interact. energy: 1.052 local terms energy: -178.843801 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -950.157632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.157632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.957632 (E_RNA) where: Base-Base interactions energy: -590.696 where: short stacking energy: -255.237 Base-Backbone interact. energy: -0.031 local terms energy: -262.231299 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -82.827 Dist. restrs. and SS energy: -97.200 (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: 144 Temperature: 0.950000 Total energy: -895.237350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.237350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.437350 (E_RNA) where: Base-Base interactions energy: -527.693 where: short stacking energy: -233.790 Base-Backbone interact. energy: 0.770 local terms energy: -267.514740 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -77.795 Dist. restrs. and SS energy: -100.800 (S_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: 144 Temperature: 1.000000 Total energy: -884.324849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.324849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.524849 (E_RNA) where: Base-Base interactions energy: -543.337 where: short stacking energy: -221.007 Base-Backbone interact. energy: -0.497 local terms energy: -239.691070 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -62.732 Dist. restrs. and SS energy: -100.800 (S_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: 144 Temperature: 1.050000 Total energy: -884.656064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.656064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.856064 (E_RNA) where: Base-Base interactions energy: -527.392 where: short stacking energy: -216.938 Base-Backbone interact. energy: -1.087 local terms energy: -255.377583 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -68.844 Dist. restrs. and SS energy: -100.800 (S_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: 144 Temperature: 1.100000 Total energy: -849.503969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.503969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.303969 (E_RNA) where: Base-Base interactions energy: -508.563 where: short stacking energy: -208.249 Base-Backbone interact. energy: -0.429 local terms energy: -243.312378 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -69.356 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -818.463694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.463694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.263694 (E_RNA) where: Base-Base interactions energy: -478.200 where: short stacking energy: -189.184 Base-Backbone interact. energy: -1.522 local terms energy: -241.541610 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -55.361 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -64.097 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -743.402324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.402324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.602324 (E_RNA) where: Base-Base interactions energy: -429.188 where: short stacking energy: -182.041 Base-Backbone interact. energy: 0.025 local terms energy: -213.438851 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -54.011 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -641.504495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.504495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.504495 (E_RNA) where: Base-Base interactions energy: -345.753 where: short stacking energy: -149.233 Base-Backbone interact. energy: 0.067 local terms energy: -196.818254 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -610.955183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.955183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.555183 (E_RNA) where: Base-Base interactions energy: -340.927 where: short stacking energy: -149.219 Base-Backbone interact. energy: 1.771 local terms energy: -176.398756 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -589.085818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.085818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.685818 (E_RNA) where: Base-Base interactions energy: -334.386 where: short stacking energy: -146.926 Base-Backbone interact. energy: -0.528 local terms energy: -158.771200 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -934.025271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.025271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.025271 (E_RNA) where: Base-Base interactions energy: -571.599 where: short stacking energy: -232.075 Base-Backbone interact. energy: -0.604 local terms energy: -262.822920 where: bonds (distance) C4'-P energy: -54.291 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -75.402 Dist. restrs. and SS energy: -99.000 (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: 145 Temperature: 0.950000 Total energy: -905.035694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.035694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.035694 (E_RNA) where: Base-Base interactions energy: -543.988 where: short stacking energy: -238.367 Base-Backbone interact. energy: -0.014 local terms energy: -262.033679 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -77.131 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -884.057664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.057664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.057664 (E_RNA) where: Base-Base interactions energy: -528.390 where: short stacking energy: -227.363 Base-Backbone interact. energy: -0.810 local terms energy: -255.857922 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -77.000 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -870.472019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.472019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.472019 (E_RNA) where: Base-Base interactions energy: -530.525 where: short stacking energy: -224.406 Base-Backbone interact. energy: -0.946 local terms energy: -240.000186 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -54.369 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: -99.000 (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: 145 Temperature: 1.100000 Total energy: -874.411808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.411808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.611808 (E_RNA) where: Base-Base interactions energy: -519.489 where: short stacking energy: -213.642 Base-Backbone interact. energy: -1.219 local terms energy: -252.903930 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -73.788 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -823.172256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.172256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.372256 (E_RNA) where: Base-Base interactions energy: -482.076 where: short stacking energy: -207.657 Base-Backbone interact. energy: -0.225 local terms energy: -240.072097 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -65.050 Dist. restrs. and SS energy: -100.800 (S_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: 145 Temperature: 1.200000 Total energy: -708.568114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.568114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.368114 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -162.040 Base-Backbone interact. energy: -1.773 local terms energy: -217.066481 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -672.549585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.549585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.749585 (E_RNA) where: Base-Base interactions energy: -370.671 where: short stacking energy: -156.443 Base-Backbone interact. energy: 0.059 local terms energy: -201.137322 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -579.614678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.614678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.414678 (E_RNA) where: Base-Base interactions energy: -305.825 where: short stacking energy: -129.728 Base-Backbone interact. energy: -1.266 local terms energy: -175.323205 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -566.002838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.002838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.002838 (E_RNA) where: Base-Base interactions energy: -278.248 where: short stacking energy: -104.858 Base-Backbone interact. energy: -0.785 local terms energy: -187.969703 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -938.809511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.809511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.009511 (E_RNA) where: Base-Base interactions energy: -570.814 where: short stacking energy: -242.107 Base-Backbone interact. energy: -0.110 local terms energy: -267.085966 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -77.238 Dist. restrs. and SS energy: -100.800 (S_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: 146 Temperature: 0.950000 Total energy: -892.105513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.105513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.105513 (E_RNA) where: Base-Base interactions energy: -531.832 where: short stacking energy: -231.772 Base-Backbone interact. energy: -0.493 local terms energy: -260.780851 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -74.490 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -898.044626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.044626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.244626 (E_RNA) where: Base-Base interactions energy: -546.255 where: short stacking energy: -235.097 Base-Backbone interact. energy: -0.241 local terms energy: -250.748361 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -74.032 Dist. restrs. and SS energy: -100.800 (S_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: 146 Temperature: 1.050000 Total energy: -867.590582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.590582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.790582 (E_RNA) where: Base-Base interactions energy: -527.939 where: short stacking energy: -225.806 Base-Backbone interact. energy: 0.198 local terms energy: -239.050330 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -72.291 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -853.273093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.273093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.473093 (E_RNA) where: Base-Base interactions energy: -507.129 where: short stacking energy: -233.918 Base-Backbone interact. energy: -0.414 local terms energy: -244.930473 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -75.095 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -849.066859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.066859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.066859 (E_RNA) where: Base-Base interactions energy: -509.868 where: short stacking energy: -217.254 Base-Backbone interact. energy: 2.542 local terms energy: -242.741527 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -73.700 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -705.029329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.029329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.029329 (E_RNA) where: Base-Base interactions energy: -423.338 where: short stacking energy: -170.826 Base-Backbone interact. energy: 1.767 local terms energy: -184.458472 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -697.273622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.273622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273622 (E_RNA) where: Base-Base interactions energy: -398.370 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.205 local terms energy: -199.697919 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -53.225 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -584.850818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.850818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.650818 (E_RNA) where: Base-Base interactions energy: -309.363 where: short stacking energy: -118.424 Base-Backbone interact. energy: -0.163 local terms energy: -178.124336 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -570.778123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.778123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.178123 (E_RNA) where: Base-Base interactions energy: -311.010 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.324 local terms energy: -165.843942 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -948.085799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.085799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.285799 (E_RNA) where: Base-Base interactions energy: -575.848 where: short stacking energy: -241.370 Base-Backbone interact. energy: -0.580 local terms energy: -270.856898 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -76.853 Dist. restrs. and SS energy: -100.800 (S_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: 147 Temperature: 0.950000 Total energy: -907.538221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.538221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.738221 (E_RNA) where: Base-Base interactions energy: -543.309 where: short stacking energy: -228.817 Base-Backbone interact. energy: -1.004 local terms energy: -262.425588 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -76.647 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -898.853826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.853826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.053826 (E_RNA) where: Base-Base interactions energy: -546.441 where: short stacking energy: -239.779 Base-Backbone interact. energy: -0.154 local terms energy: -251.457968 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -75.936 Dist. restrs. and SS energy: -100.800 (S_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: 147 Temperature: 1.050000 Total energy: -888.064521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.064521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.264521 (E_RNA) where: Base-Base interactions energy: -535.283 where: short stacking energy: -238.926 Base-Backbone interact. energy: -0.160 local terms energy: -251.822291 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -83.226 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -862.679344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.679344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.679344 (E_RNA) where: Base-Base interactions energy: -516.129 where: short stacking energy: -228.326 Base-Backbone interact. energy: 1.787 local terms energy: -249.336991 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -79.184 Dist. restrs. and SS energy: -99.000 (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: 147 Temperature: 1.150000 Total energy: -844.715761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.715761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.715761 (E_RNA) where: Base-Base interactions energy: -504.296 where: short stacking energy: -206.546 Base-Backbone interact. energy: -0.932 local terms energy: -240.488121 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -63.345 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -673.522391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.522391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.922391 (E_RNA) where: Base-Base interactions energy: -400.074 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.117 local terms energy: -179.732030 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -702.361609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.361609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.161609 (E_RNA) where: Base-Base interactions energy: -388.951 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.176 local terms energy: -216.035071 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -54.040 Dist. restrs. and SS energy: -97.200 (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: 147 Temperature: 1.300000 Total energy: -611.264878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.264878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.464878 (E_RNA) where: Base-Base interactions energy: -318.276 where: short stacking energy: -138.201 Base-Backbone interact. energy: 1.529 local terms energy: -193.717407 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -604.806807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.806807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.606807 (E_RNA) where: Base-Base interactions energy: -338.075 where: short stacking energy: -135.684 Base-Backbone interact. energy: -0.848 local terms energy: -168.683636 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -935.183100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.183100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.383100 (E_RNA) where: Base-Base interactions energy: -555.436 where: short stacking energy: -247.155 Base-Backbone interact. energy: -0.073 local terms energy: -278.873986 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -83.967 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -925.245010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.245010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.445010 (E_RNA) where: Base-Base interactions energy: -561.160 where: short stacking energy: -230.116 Base-Backbone interact. energy: -0.592 local terms energy: -262.693428 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -58.295 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -73.138 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -906.247569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.247569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.447569 (E_RNA) where: Base-Base interactions energy: -533.606 where: short stacking energy: -239.168 Base-Backbone interact. energy: -0.880 local terms energy: -270.961654 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -76.155 Dist. restrs. and SS energy: -100.800 (S_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: 148 Temperature: 1.050000 Total energy: -865.167462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.167462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.167462 (E_RNA) where: Base-Base interactions energy: -510.306 where: short stacking energy: -226.534 Base-Backbone interact. energy: -0.123 local terms energy: -255.738237 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -71.554 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -862.674042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.674042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.874042 (E_RNA) where: Base-Base interactions energy: -514.774 where: short stacking energy: -220.700 Base-Backbone interact. energy: -0.393 local terms energy: -246.707983 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -75.282 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -814.376571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.376571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.176571 (E_RNA) where: Base-Base interactions energy: -501.440 where: short stacking energy: -207.342 Base-Backbone interact. energy: -1.197 local terms energy: -214.540309 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -64.721 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -759.447668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.447668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.647668 (E_RNA) where: Base-Base interactions energy: -437.079 where: short stacking energy: -194.626 Base-Backbone interact. energy: -1.084 local terms energy: -220.484396 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -59.699 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -661.601091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.601091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.801091 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -156.689 Base-Backbone interact. energy: -1.025 local terms energy: -171.347082 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -556.522719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.522719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.122719 (E_RNA) where: Base-Base interactions energy: -289.877 where: short stacking energy: -123.261 Base-Backbone interact. energy: -1.522 local terms energy: -169.724456 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -27.007 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -601.008596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.008596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.208596 (E_RNA) where: Base-Base interactions energy: -323.968 where: short stacking energy: -116.256 Base-Backbone interact. energy: -0.052 local terms energy: -176.188423 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: -100.800 (S_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: 149 Temperature: 0.900000 Total energy: -951.297883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.297883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.297883 (E_RNA) where: Base-Base interactions energy: -579.259 where: short stacking energy: -239.938 Base-Backbone interact. energy: -0.155 local terms energy: -272.883232 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -81.907 Dist. restrs. and SS energy: -99.000 (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: 149 Temperature: 0.950000 Total energy: -916.277767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.277767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.477767 (E_RNA) where: Base-Base interactions energy: -556.807 where: short stacking energy: -245.854 Base-Backbone interact. energy: -0.758 local terms energy: -257.913019 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -79.251 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -904.477224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.477224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.677224 (E_RNA) where: Base-Base interactions energy: -554.432 where: short stacking energy: -228.880 Base-Backbone interact. energy: -0.551 local terms energy: -248.694600 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -78.812 Dist. restrs. and SS energy: -100.800 (S_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: -837.238122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.238122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.438122 (E_RNA) where: Base-Base interactions energy: -500.402 where: short stacking energy: -207.078 Base-Backbone interact. energy: -0.514 local terms energy: -235.521454 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -65.171 Dist. restrs. and SS energy: -100.800 (S_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: 149 Temperature: 1.100000 Total energy: -845.766542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.766542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.966542 (E_RNA) where: Base-Base interactions energy: -496.209 where: short stacking energy: -210.412 Base-Backbone interact. energy: -0.292 local terms energy: -248.465138 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -67.280 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -814.268382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.268382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.468382 (E_RNA) where: Base-Base interactions energy: -499.143 where: short stacking energy: -216.183 Base-Backbone interact. energy: -0.205 local terms energy: -223.120723 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -71.165 Dist. restrs. and SS energy: -91.800 (S_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: 149 Temperature: 1.200000 Total energy: -773.565018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.565018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.965018 (E_RNA) where: Base-Base interactions energy: -468.142 where: short stacking energy: -190.529 Base-Backbone interact. energy: -0.388 local terms energy: -211.435359 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -60.566 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -628.482103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.482103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.282103 (E_RNA) where: Base-Base interactions energy: -337.318 where: short stacking energy: -137.640 Base-Backbone interact. energy: -0.797 local terms energy: -193.166780 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -597.965223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.965223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.765223 (E_RNA) where: Base-Base interactions energy: -321.342 where: short stacking energy: -135.395 Base-Backbone interact. energy: -0.783 local terms energy: -178.640858 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -577.703460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.703460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.703460 (E_RNA) where: Base-Base interactions energy: -296.289 where: short stacking energy: -117.232 Base-Backbone interact. energy: -0.755 local terms energy: -181.660094 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -941.780370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.780370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.980370 (E_RNA) where: Base-Base interactions energy: -559.618 where: short stacking energy: -245.505 Base-Backbone interact. energy: -0.161 local terms energy: -281.201102 where: bonds (distance) C4'-P energy: -53.312 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -85.010 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -917.942138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.942138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.142138 (E_RNA) where: Base-Base interactions energy: -551.222 where: short stacking energy: -232.144 Base-Backbone interact. energy: -0.224 local terms energy: -265.695997 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -79.093 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -877.235259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.235259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.235259 (E_RNA) where: Base-Base interactions energy: -538.083 where: short stacking energy: -218.050 Base-Backbone interact. energy: -0.381 local terms energy: -239.771030 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -73.533 Dist. restrs. and SS energy: -99.000 (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: 150 Temperature: 1.050000 Total energy: -882.991895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.991895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.191895 (E_RNA) where: Base-Base interactions energy: -522.601 where: short stacking energy: -224.368 Base-Backbone interact. energy: -0.096 local terms energy: -259.495647 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -76.848 Dist. restrs. and SS energy: -100.800 (S_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: 150 Temperature: 1.100000 Total energy: -866.442742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.442742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.442742 (E_RNA) where: Base-Base interactions energy: -525.809 where: short stacking energy: -215.422 Base-Backbone interact. energy: -1.362 local terms energy: -240.272225 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -69.072 Dist. restrs. and SS energy: -99.000 (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: 150 Temperature: 1.150000 Total energy: -792.612109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.612109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.612109 (E_RNA) where: Base-Base interactions energy: -479.045 where: short stacking energy: -206.649 Base-Backbone interact. energy: -0.456 local terms energy: -214.110899 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -63.479 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -746.912737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.912737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.112737 (E_RNA) where: Base-Base interactions energy: -433.533 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.713 local terms energy: -211.866949 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -624.378845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.378845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.178845 (E_RNA) where: Base-Base interactions energy: -350.064 where: short stacking energy: -149.242 Base-Backbone interact. energy: -1.040 local terms energy: -176.074826 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: -97.200 (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: 150 Temperature: 1.300000 Total energy: -613.335131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.335131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.335131 (E_RNA) where: Base-Base interactions energy: -335.560 where: short stacking energy: -146.447 Base-Backbone interact. energy: -0.661 local terms energy: -178.114210 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: -99.000 (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: 150 Temperature: 1.350000 Total energy: -597.585999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.585999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.585999 (E_RNA) where: Base-Base interactions energy: -319.146 where: short stacking energy: -127.306 Base-Backbone interact. energy: -1.039 local terms energy: -178.400810 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -940.401879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.401879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.401879 (E_RNA) where: Base-Base interactions energy: -576.305 where: short stacking energy: -260.955 Base-Backbone interact. energy: -0.320 local terms energy: -264.777102 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -80.592 Dist. restrs. and SS energy: -99.000 (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: 151 Temperature: 0.950000 Total energy: -930.153550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.153550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.953550 (E_RNA) where: Base-Base interactions energy: -554.171 where: short stacking energy: -227.774 Base-Backbone interact. energy: -1.280 local terms energy: -277.502499 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -77.188 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -899.100861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.100861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.700861 (E_RNA) where: Base-Base interactions energy: -554.558 where: short stacking energy: -250.458 Base-Backbone interact. energy: -0.023 local terms energy: -249.119595 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -78.596 Dist. restrs. and SS energy: -95.400 (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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -865.094003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.094003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.894003 (E_RNA) where: Base-Base interactions energy: -525.099 where: short stacking energy: -211.187 Base-Backbone interact. energy: 0.053 local terms energy: -242.847649 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -72.080 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -853.988436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.988436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.388436 (E_RNA) where: Base-Base interactions energy: -521.705 where: short stacking energy: -213.388 Base-Backbone interact. energy: -0.134 local terms energy: -238.549746 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -71.630 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -778.424187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.424187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.624187 (E_RNA) where: Base-Base interactions energy: -459.188 where: short stacking energy: -196.516 Base-Backbone interact. energy: -0.244 local terms energy: -218.192131 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -52.132 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -65.083 Dist. restrs. and SS energy: -100.800 (S_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: 151 Temperature: 1.200000 Total energy: -766.470406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.470406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.470406 (E_RNA) where: Base-Base interactions energy: -453.984 where: short stacking energy: -199.655 Base-Backbone interact. energy: -0.049 local terms energy: -213.437119 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -59.929 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -684.695426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.695426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.695426 (E_RNA) where: Base-Base interactions energy: -371.223 where: short stacking energy: -158.743 Base-Backbone interact. energy: 0.235 local terms energy: -214.707151 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -622.779284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.779284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.379284 (E_RNA) where: Base-Base interactions energy: -327.710 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.062 local terms energy: -199.607199 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -603.846899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.046899 (E_RNA) where: Base-Base interactions energy: -331.163 where: short stacking energy: -150.670 Base-Backbone interact. energy: -1.003 local terms energy: -170.880980 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: -100.800 (S_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: 152 Temperature: 0.900000 Total energy: -946.923595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.923595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.923595 (E_RNA) where: Base-Base interactions energy: -574.912 where: short stacking energy: -255.211 Base-Backbone interact. energy: -0.072 local terms energy: -272.940136 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -83.394 Dist. restrs. and SS energy: -99.000 (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: 152 Temperature: 0.950000 Total energy: -929.574503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.574503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.574503 (E_RNA) where: Base-Base interactions energy: -562.553 where: short stacking energy: -246.308 Base-Backbone interact. energy: -0.018 local terms energy: -268.003443 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -80.323 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -883.001518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.001518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.201518 (E_RNA) where: Base-Base interactions energy: -530.148 where: short stacking energy: -219.956 Base-Backbone interact. energy: 0.275 local terms energy: -252.329168 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -72.290 Dist. restrs. and SS energy: -100.800 (S_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: 152 Temperature: 1.050000 Total energy: -873.868354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.868354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.068354 (E_RNA) where: Base-Base interactions energy: -523.483 where: short stacking energy: -221.105 Base-Backbone interact. energy: 1.644 local terms energy: -251.229500 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -72.385 Dist. restrs. and SS energy: -100.800 (S_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: 152 Temperature: 1.100000 Total energy: -847.619664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.619664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.419664 (E_RNA) where: Base-Base interactions energy: -514.280 where: short stacking energy: -214.570 Base-Backbone interact. energy: -0.417 local terms energy: -235.722707 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -72.021 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -789.178448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.178448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.178448 (E_RNA) where: Base-Base interactions energy: -463.418 where: short stacking energy: -194.086 Base-Backbone interact. energy: -1.328 local terms energy: -225.432503 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -63.025 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -752.999618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.999618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.999618 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -176.103 Base-Backbone interact. energy: -0.305 local terms energy: -224.426459 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -53.954 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -644.224824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.224824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.224824 (E_RNA) where: Base-Base interactions energy: -356.551 where: short stacking energy: -164.205 Base-Backbone interact. energy: 0.417 local terms energy: -189.091223 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: -99.000 (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: 152 Temperature: 1.300000 Total energy: -675.814394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.814394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.814394 (E_RNA) where: Base-Base interactions energy: -386.301 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.995 local terms energy: -189.518102 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -581.276598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.276598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.476598 (E_RNA) where: Base-Base interactions energy: -314.521 where: short stacking energy: -130.340 Base-Backbone interact. energy: 1.322 local terms energy: -167.277739 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: -100.800 (S_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: 153 Temperature: 0.900000 Total energy: -946.697464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.697464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.697464 (E_RNA) where: Base-Base interactions energy: -574.102 where: short stacking energy: -253.265 Base-Backbone interact. energy: 1.329 local terms energy: -274.924142 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -77.844 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -905.947573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.947573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.147573 (E_RNA) where: Base-Base interactions energy: -556.493 where: short stacking energy: -238.132 Base-Backbone interact. energy: -0.485 local terms energy: -248.170027 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -71.771 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -904.082770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.082770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.282770 (E_RNA) where: Base-Base interactions energy: -543.392 where: short stacking energy: -232.021 Base-Backbone interact. energy: -0.627 local terms energy: -259.263567 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -77.281 Dist. restrs. and SS energy: -100.800 (S_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: 153 Temperature: 1.050000 Total energy: -892.751157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.751157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.751157 (E_RNA) where: Base-Base interactions energy: -538.389 where: short stacking energy: -231.512 Base-Backbone interact. energy: -0.510 local terms energy: -254.852781 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -78.752 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -839.175541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.175541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.375541 (E_RNA) where: Base-Base interactions energy: -503.847 where: short stacking energy: -220.866 Base-Backbone interact. energy: -0.040 local terms energy: -234.487889 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -65.266 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -719.292947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.292947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.092947 (E_RNA) where: Base-Base interactions energy: -407.217 where: short stacking energy: -177.214 Base-Backbone interact. energy: -0.887 local terms energy: -213.988810 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -791.420949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.420949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.620949 (E_RNA) where: Base-Base interactions energy: -462.262 where: short stacking energy: -193.842 Base-Backbone interact. energy: -0.233 local terms energy: -228.125979 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -64.144 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -652.282216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.282216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.282216 (E_RNA) where: Base-Base interactions energy: -357.761 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.059 local terms energy: -195.462806 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: -99.000 (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: 153 Temperature: 1.300000 Total energy: -636.120731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.120731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.120731 (E_RNA) where: Base-Base interactions energy: -346.635 where: short stacking energy: -153.915 Base-Backbone interact. energy: 0.106 local terms energy: -190.591490 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -565.980526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.980526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.780526 (E_RNA) where: Base-Base interactions energy: -294.703 where: short stacking energy: -136.294 Base-Backbone interact. energy: -1.725 local terms energy: -172.352199 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -939.471790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.471790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.671790 (E_RNA) where: Base-Base interactions energy: -567.578 where: short stacking energy: -253.240 Base-Backbone interact. energy: 0.611 local terms energy: -271.705651 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -83.819 Dist. restrs. and SS energy: -100.800 (S_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: 154 Temperature: 0.950000 Total energy: -944.718739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.718739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.918739 (E_RNA) where: Base-Base interactions energy: -575.494 where: short stacking energy: -251.619 Base-Backbone interact. energy: 0.519 local terms energy: -268.943690 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -82.812 Dist. restrs. and SS energy: -100.800 (S_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: 154 Temperature: 1.000000 Total energy: -898.287519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.287519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.287519 (E_RNA) where: Base-Base interactions energy: -540.247 where: short stacking energy: -250.113 Base-Backbone interact. energy: -0.064 local terms energy: -258.976026 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -81.417 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -871.553426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.553426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.553426 (E_RNA) where: Base-Base interactions energy: -512.269 where: short stacking energy: -232.580 Base-Backbone interact. energy: -0.118 local terms energy: -260.166592 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -79.043 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -828.305020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.305020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.305020 (E_RNA) where: Base-Base interactions energy: -497.354 where: short stacking energy: -197.345 Base-Backbone interact. energy: -0.138 local terms energy: -231.812870 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: -99.000 (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: 154 Temperature: 1.150000 Total energy: -706.231362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.231362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.631362 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.531 local terms energy: -207.002393 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -789.989456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.989456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.989456 (E_RNA) where: Base-Base interactions energy: -474.874 where: short stacking energy: -199.028 Base-Backbone interact. energy: -0.452 local terms energy: -215.663158 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -643.847800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.847800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.847800 (E_RNA) where: Base-Base interactions energy: -338.326 where: short stacking energy: -160.447 Base-Backbone interact. energy: 2.541 local terms energy: -209.062833 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: -99.000 (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: 154 Temperature: 1.300000 Total energy: -599.704845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.704845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.704845 (E_RNA) where: Base-Base interactions energy: -315.327 where: short stacking energy: -132.101 Base-Backbone interact. energy: -0.285 local terms energy: -185.093000 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -609.889523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.889523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.889523 (E_RNA) where: Base-Base interactions energy: -343.453 where: short stacking energy: -146.571 Base-Backbone interact. energy: 0.074 local terms energy: -167.510383 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -927.188181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.188181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.388181 (E_RNA) where: Base-Base interactions energy: -558.112 where: short stacking energy: -250.283 Base-Backbone interact. energy: -0.189 local terms energy: -268.087372 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -78.207 Dist. restrs. and SS energy: -100.800 (S_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: 155 Temperature: 0.950000 Total energy: -911.180837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.180837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.380837 (E_RNA) where: Base-Base interactions energy: -555.037 where: short stacking energy: -253.021 Base-Backbone interact. energy: 0.847 local terms energy: -256.190228 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -77.081 Dist. restrs. and SS energy: -100.800 (S_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: 155 Temperature: 1.000000 Total energy: -910.516400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.516400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.516400 (E_RNA) where: Base-Base interactions energy: -568.095 where: short stacking energy: -234.962 Base-Backbone interact. energy: 1.731 local terms energy: -245.151810 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -76.317 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -859.721302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.721302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.921302 (E_RNA) where: Base-Base interactions energy: -517.377 where: short stacking energy: -219.155 Base-Backbone interact. energy: -0.347 local terms energy: -241.197294 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -69.906 Dist. restrs. and SS energy: -100.800 (S_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: 155 Temperature: 1.100000 Total energy: -806.951715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.951715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.751715 (E_RNA) where: Base-Base interactions energy: -470.074 where: short stacking energy: -187.373 Base-Backbone interact. energy: -1.577 local terms energy: -238.100644 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -59.849 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -826.039189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.039189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.039189 (E_RNA) where: Base-Base interactions energy: -503.093 where: short stacking energy: -210.277 Base-Backbone interact. energy: -0.203 local terms energy: -223.742679 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -72.018 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -713.212337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.212337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.012337 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.547 local terms energy: -217.606321 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -55.654 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -665.616766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.616766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.416766 (E_RNA) where: Base-Base interactions energy: -382.219 where: short stacking energy: -152.484 Base-Backbone interact. energy: -0.493 local terms energy: -185.705274 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -585.092921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.092921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.492921 (E_RNA) where: Base-Base interactions energy: -316.929 where: short stacking energy: -152.181 Base-Backbone interact. energy: -0.430 local terms energy: -174.133967 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -576.021147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.021147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.021147 (E_RNA) where: Base-Base interactions energy: -331.535 where: short stacking energy: -151.229 Base-Backbone interact. energy: 1.172 local terms energy: -146.658033 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -920.941856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.941856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.141856 (E_RNA) where: Base-Base interactions energy: -565.531 where: short stacking energy: -250.846 Base-Backbone interact. energy: 1.306 local terms energy: -255.916808 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -84.794 Dist. restrs. and SS energy: -100.800 (S_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: 156 Temperature: 0.950000 Total energy: -914.314927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.314927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.514927 (E_RNA) where: Base-Base interactions energy: -572.894 where: short stacking energy: -246.686 Base-Backbone interact. energy: 0.333 local terms energy: -240.954707 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -73.569 Dist. restrs. and SS energy: -100.800 (S_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: 156 Temperature: 1.000000 Total energy: -907.273231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.273231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.473231 (E_RNA) where: Base-Base interactions energy: -541.937 where: short stacking energy: -240.886 Base-Backbone interact. energy: -1.338 local terms energy: -263.198650 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -81.803 Dist. restrs. and SS energy: -100.800 (S_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: 156 Temperature: 1.050000 Total energy: -863.074782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.074782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.274782 (E_RNA) where: Base-Base interactions energy: -505.735 where: short stacking energy: -213.744 Base-Backbone interact. energy: -0.996 local terms energy: -255.543154 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -44.406 tors. eta vs tors. theta energy: -74.177 Dist. restrs. and SS energy: -100.800 (S_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: 156 Temperature: 1.100000 Total energy: -860.171483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.171483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.371483 (E_RNA) where: Base-Base interactions energy: -507.647 where: short stacking energy: -215.453 Base-Backbone interact. energy: -0.530 local terms energy: -251.195159 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -73.959 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -789.272197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.272197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.472197 (E_RNA) where: Base-Base interactions energy: -458.765 where: short stacking energy: -186.674 Base-Backbone interact. energy: -0.738 local terms energy: -228.968522 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -66.883 Dist. restrs. and SS energy: -100.800 (S_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: 156 Temperature: 1.200000 Total energy: -719.298389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.298389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.698389 (E_RNA) where: Base-Base interactions energy: -441.651 where: short stacking energy: -195.690 Base-Backbone interact. energy: 1.761 local terms energy: -185.808214 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -58.017 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -639.518951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.518951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.718951 (E_RNA) where: Base-Base interactions energy: -366.038 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.313 local terms energy: -172.367754 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: -100.800 (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: 156 Temperature: 1.300000 Total energy: -612.282524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.282524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.882524 (E_RNA) where: Base-Base interactions energy: -323.975 where: short stacking energy: -127.548 Base-Backbone interact. energy: 1.102 local terms energy: -194.009173 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -547.962150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.962150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.962150 (E_RNA) where: Base-Base interactions energy: -276.940 where: short stacking energy: -114.792 Base-Backbone interact. energy: -0.135 local terms energy: -171.886759 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -941.242915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.242915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.242915 (E_RNA) where: Base-Base interactions energy: -565.259 where: short stacking energy: -240.068 Base-Backbone interact. energy: -0.613 local terms energy: -276.370851 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -79.885 Dist. restrs. and SS energy: -99.000 (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: 157 Temperature: 0.950000 Total energy: -918.686828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.686828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.486828 (E_RNA) where: Base-Base interactions energy: -564.813 where: short stacking energy: -247.573 Base-Backbone interact. energy: -1.074 local terms energy: -255.599748 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -53.265 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -80.352 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -910.294838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.294838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.094838 (E_RNA) where: Base-Base interactions energy: -550.353 where: short stacking energy: -234.543 Base-Backbone interact. energy: -0.315 local terms energy: -262.427346 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -74.675 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -855.044128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.044128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.844128 (E_RNA) where: Base-Base interactions energy: -514.765 where: short stacking energy: -220.394 Base-Backbone interact. energy: -1.379 local terms energy: -241.699685 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -66.938 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -851.465835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.465835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.665835 (E_RNA) where: Base-Base interactions energy: -500.737 where: short stacking energy: -229.065 Base-Backbone interact. energy: 0.288 local terms energy: -250.216859 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -76.838 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -807.922222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.922222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.922222 (E_RNA) where: Base-Base interactions energy: -477.084 where: short stacking energy: -197.419 Base-Backbone interact. energy: -0.670 local terms energy: -231.168289 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -66.148 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -714.070598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.070598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.870598 (E_RNA) where: Base-Base interactions energy: -407.728 where: short stacking energy: -179.764 Base-Backbone interact. energy: -0.399 local terms energy: -208.743633 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -602.686057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.686057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.886057 (E_RNA) where: Base-Base interactions energy: -322.087 where: short stacking energy: -129.747 Base-Backbone interact. energy: 2.429 local terms energy: -182.228003 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: -100.800 (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: 157 Temperature: 1.300000 Total energy: -577.143380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.143380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.943380 (E_RNA) where: Base-Base interactions energy: -300.554 where: short stacking energy: -119.861 Base-Backbone interact. energy: -0.360 local terms energy: -179.029087 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -565.338224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.338224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.138224 (E_RNA) where: Base-Base interactions energy: -289.496 where: short stacking energy: -126.784 Base-Backbone interact. energy: -1.014 local terms energy: -177.628502 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -934.580264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.580264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.780264 (E_RNA) where: Base-Base interactions energy: -566.666 where: short stacking energy: -246.956 Base-Backbone interact. energy: -0.699 local terms energy: -266.415859 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -74.149 Dist. restrs. and SS energy: -100.800 (S_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: 158 Temperature: 0.950000 Total energy: -908.190997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.190997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.390997 (E_RNA) where: Base-Base interactions energy: -545.132 where: short stacking energy: -247.308 Base-Backbone interact. energy: -0.792 local terms energy: -261.467724 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -74.423 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -892.486929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.486929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.686929 (E_RNA) where: Base-Base interactions energy: -543.595 where: short stacking energy: -241.037 Base-Backbone interact. energy: -0.118 local terms energy: -247.974236 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -73.012 Dist. restrs. and SS energy: -100.800 (S_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: 158 Temperature: 1.050000 Total energy: -886.855657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.855657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.855657 (E_RNA) where: Base-Base interactions energy: -544.373 where: short stacking energy: -230.156 Base-Backbone interact. energy: -0.312 local terms energy: -243.170269 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -77.622 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -836.491113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.491113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.291113 (E_RNA) where: Base-Base interactions energy: -493.407 where: short stacking energy: -205.761 Base-Backbone interact. energy: -0.824 local terms energy: -245.060694 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -67.480 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -822.337500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.337500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.337500 (E_RNA) where: Base-Base interactions energy: -491.198 where: short stacking energy: -198.793 Base-Backbone interact. energy: -1.380 local terms energy: -230.759646 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -71.771 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -707.838536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.838536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.038536 (E_RNA) where: Base-Base interactions energy: -395.473 where: short stacking energy: -167.461 Base-Backbone interact. energy: -0.276 local terms energy: -211.290084 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -54.038 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -637.135687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.135687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.335687 (E_RNA) where: Base-Base interactions energy: -347.069 where: short stacking energy: -139.284 Base-Backbone interact. energy: 1.235 local terms energy: -190.501410 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -595.815923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.815923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.615923 (E_RNA) where: Base-Base interactions energy: -333.130 where: short stacking energy: -135.627 Base-Backbone interact. energy: 0.366 local terms energy: -165.851294 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -546.835047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.835047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.035047 (E_RNA) where: Base-Base interactions energy: -277.052 where: short stacking energy: -111.571 Base-Backbone interact. energy: -0.444 local terms energy: -168.538797 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: -100.800 (S_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: 159 Temperature: 0.900000 Total energy: -929.696638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.696638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.896638 (E_RNA) where: Base-Base interactions energy: -568.648 where: short stacking energy: -239.592 Base-Backbone interact. energy: 0.353 local terms energy: -260.601967 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -79.579 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -911.213605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.213605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.413605 (E_RNA) where: Base-Base interactions energy: -539.917 where: short stacking energy: -236.306 Base-Backbone interact. energy: -1.367 local terms energy: -269.129719 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -80.785 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -903.294782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.294782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.294782 (E_RNA) where: Base-Base interactions energy: -538.874 where: short stacking energy: -249.719 Base-Backbone interact. energy: -0.508 local terms energy: -264.913095 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -78.235 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -888.518381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.518381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.718381 (E_RNA) where: Base-Base interactions energy: -552.561 where: short stacking energy: -229.994 Base-Backbone interact. energy: -0.142 local terms energy: -235.015610 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -74.312 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -863.526089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.526089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.526089 (E_RNA) where: Base-Base interactions energy: -514.046 where: short stacking energy: -234.281 Base-Backbone interact. energy: -0.160 local terms energy: -250.320265 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -76.301 Dist. restrs. and SS energy: -99.000 (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: 159 Temperature: 1.150000 Total energy: -744.098376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.098376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.098376 (E_RNA) where: Base-Base interactions energy: -415.724 where: short stacking energy: -184.647 Base-Backbone interact. energy: 0.146 local terms energy: -229.520160 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -787.321216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.321216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.521216 (E_RNA) where: Base-Base interactions energy: -459.689 where: short stacking energy: -194.548 Base-Backbone interact. energy: -0.340 local terms energy: -226.492402 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -62.697 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -657.956862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.956862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.156862 (E_RNA) where: Base-Base interactions energy: -366.892 where: short stacking energy: -148.448 Base-Backbone interact. energy: -0.113 local terms energy: -190.151804 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -633.128416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.128416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.328416 (E_RNA) where: Base-Base interactions energy: -349.947 where: short stacking energy: -143.667 Base-Backbone interact. energy: 0.153 local terms energy: -182.533985 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -553.416468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.416468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.416468 (E_RNA) where: Base-Base interactions energy: -295.199 where: short stacking energy: -113.060 Base-Backbone interact. energy: 0.175 local terms energy: -159.392719 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -948.981661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.981661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.181661 (E_RNA) where: Base-Base interactions energy: -574.114 where: short stacking energy: -246.188 Base-Backbone interact. energy: -0.054 local terms energy: -274.012822 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -76.924 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -916.206270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.206270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.406270 (E_RNA) where: Base-Base interactions energy: -555.982 where: short stacking energy: -262.470 Base-Backbone interact. energy: -0.841 local terms energy: -258.583405 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -79.470 Dist. restrs. and SS energy: -100.800 (S_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: 160 Temperature: 1.000000 Total energy: -889.377827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.377827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.577827 (E_RNA) where: Base-Base interactions energy: -540.706 where: short stacking energy: -228.928 Base-Backbone interact. energy: -0.083 local terms energy: -247.789118 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -74.221 Dist. restrs. and SS energy: -100.800 (S_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: 160 Temperature: 1.050000 Total energy: -895.889592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.889592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.089592 (E_RNA) where: Base-Base interactions energy: -531.158 where: short stacking energy: -231.131 Base-Backbone interact. energy: -0.017 local terms energy: -263.914413 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -72.547 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -858.014546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.014546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.814546 (E_RNA) where: Base-Base interactions energy: -524.617 where: short stacking energy: -236.769 Base-Backbone interact. energy: -0.060 local terms energy: -236.137649 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -81.486 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -764.603916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.603916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.403916 (E_RNA) where: Base-Base interactions energy: -445.834 where: short stacking energy: -199.324 Base-Backbone interact. energy: 0.749 local terms energy: -222.318941 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -54.193 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -791.011721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.011721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.811721 (E_RNA) where: Base-Base interactions energy: -476.010 where: short stacking energy: -216.363 Base-Backbone interact. energy: -0.265 local terms energy: -217.536564 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -67.654 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -629.334004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.334004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.534004 (E_RNA) where: Base-Base interactions energy: -334.754 where: short stacking energy: -137.227 Base-Backbone interact. energy: 0.728 local terms energy: -194.508470 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -636.090071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.090071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.290071 (E_RNA) where: Base-Base interactions energy: -343.839 where: short stacking energy: -132.847 Base-Backbone interact. energy: -0.315 local terms energy: -191.136100 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -589.114545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.114545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.314545 (E_RNA) where: Base-Base interactions energy: -324.629 where: short stacking energy: -134.310 Base-Backbone interact. energy: 4.694 local terms energy: -168.379280 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -939.615400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.615400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.815400 (E_RNA) where: Base-Base interactions energy: -574.508 where: short stacking energy: -254.760 Base-Backbone interact. energy: -0.338 local terms energy: -263.969512 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -80.279 Dist. restrs. and SS energy: -100.800 (S_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: 161 Temperature: 0.950000 Total energy: -913.503166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.503166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.303166 (E_RNA) where: Base-Base interactions energy: -543.916 where: short stacking energy: -240.460 Base-Backbone interact. energy: -0.006 local terms energy: -272.382076 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -77.463 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -895.966268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.966268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.766268 (E_RNA) where: Base-Base interactions energy: -550.043 where: short stacking energy: -230.381 Base-Backbone interact. energy: -1.257 local terms energy: -247.466305 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -71.422 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -888.529943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.529943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.729943 (E_RNA) where: Base-Base interactions energy: -530.532 where: short stacking energy: -223.453 Base-Backbone interact. energy: -0.574 local terms energy: -256.623239 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -75.439 Dist. restrs. and SS energy: -100.800 (S_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: 161 Temperature: 1.100000 Total energy: -851.260184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.260184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.460184 (E_RNA) where: Base-Base interactions energy: -507.178 where: short stacking energy: -228.015 Base-Backbone interact. energy: 0.054 local terms energy: -243.336586 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -70.747 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -779.416033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.416033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.616033 (E_RNA) where: Base-Base interactions energy: -463.829 where: short stacking energy: -196.318 Base-Backbone interact. energy: -0.199 local terms energy: -214.587782 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -57.431 Dist. restrs. and SS energy: -100.800 (S_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: 161 Temperature: 1.200000 Total energy: -741.698573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.698573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.698573 (E_RNA) where: Base-Base interactions energy: -419.437 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.181 local terms energy: -223.081092 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: -99.000 (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: 161 Temperature: 1.250000 Total energy: -587.817812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.817812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.817812 (E_RNA) where: Base-Base interactions energy: -310.590 where: short stacking energy: -131.939 Base-Backbone interact. energy: -1.930 local terms energy: -185.297216 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -606.058157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.058157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.058157 (E_RNA) where: Base-Base interactions energy: -331.631 where: short stacking energy: -131.332 Base-Backbone interact. energy: -0.792 local terms energy: -174.635625 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -558.349702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.349702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.349702 (E_RNA) where: Base-Base interactions energy: -292.958 where: short stacking energy: -115.150 Base-Backbone interact. energy: 1.289 local terms energy: -167.680541 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -938.503212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.503212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.503212 (E_RNA) where: Base-Base interactions energy: -573.492 where: short stacking energy: -256.070 Base-Backbone interact. energy: -0.039 local terms energy: -265.971400 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -80.210 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -918.876039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.876039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.076039 (E_RNA) where: Base-Base interactions energy: -553.037 where: short stacking energy: -241.137 Base-Backbone interact. energy: -0.078 local terms energy: -264.961271 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -74.007 Dist. restrs. and SS energy: -100.800 (S_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: 162 Temperature: 1.000000 Total energy: -908.189157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.189157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.189157 (E_RNA) where: Base-Base interactions energy: -551.053 where: short stacking energy: -231.319 Base-Backbone interact. energy: -1.785 local terms energy: -256.351393 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -77.891 Dist. restrs. and SS energy: -99.000 (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: 162 Temperature: 1.050000 Total energy: -867.199624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.199624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.399624 (E_RNA) where: Base-Base interactions energy: -523.926 where: short stacking energy: -215.419 Base-Backbone interact. energy: -0.006 local terms energy: -242.467156 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -66.819 Dist. restrs. and SS energy: -100.800 (S_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: 162 Temperature: 1.100000 Total energy: -889.339203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.339203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.539203 (E_RNA) where: Base-Base interactions energy: -536.629 where: short stacking energy: -230.977 Base-Backbone interact. energy: -2.009 local terms energy: -249.901747 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -78.208 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -792.258729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.258729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.858729 (E_RNA) where: Base-Base interactions energy: -472.922 where: short stacking energy: -202.709 Base-Backbone interact. energy: -0.185 local terms energy: -223.752113 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -65.099 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -784.366518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.366518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.766518 (E_RNA) where: Base-Base interactions energy: -462.701 where: short stacking energy: -201.932 Base-Backbone interact. energy: -1.074 local terms energy: -226.991470 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -67.570 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -572.104323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.104323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.704323 (E_RNA) where: Base-Base interactions energy: -308.800 where: short stacking energy: -128.915 Base-Backbone interact. energy: 0.718 local terms energy: -168.622068 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -575.373754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.373754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.173754 (E_RNA) where: Base-Base interactions energy: -303.315 where: short stacking energy: -131.091 Base-Backbone interact. energy: 0.701 local terms energy: -175.560025 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -591.083395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.083395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.883395 (E_RNA) where: Base-Base interactions energy: -329.968 where: short stacking energy: -114.094 Base-Backbone interact. energy: 0.632 local terms energy: -164.547386 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -932.407193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.407193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.607193 (E_RNA) where: Base-Base interactions energy: -563.665 where: short stacking energy: -251.297 Base-Backbone interact. energy: -0.518 local terms energy: -267.423917 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -81.440 Dist. restrs. and SS energy: -100.800 (S_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: 163 Temperature: 0.950000 Total energy: -920.585199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.585199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.385199 (E_RNA) where: Base-Base interactions energy: -558.949 where: short stacking energy: -239.989 Base-Backbone interact. energy: -0.480 local terms energy: -263.955893 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -75.084 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -907.164896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.164896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.364896 (E_RNA) where: Base-Base interactions energy: -541.146 where: short stacking energy: -223.965 Base-Backbone interact. energy: -0.054 local terms energy: -265.164916 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -60.076 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -69.417 Dist. restrs. and SS energy: -100.800 (S_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: 163 Temperature: 1.050000 Total energy: -880.473907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.473907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.473907 (E_RNA) where: Base-Base interactions energy: -535.021 where: short stacking energy: -222.454 Base-Backbone interact. energy: -0.438 local terms energy: -246.015759 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -77.614 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -841.770022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.770022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.970022 (E_RNA) where: Base-Base interactions energy: -508.912 where: short stacking energy: -223.838 Base-Backbone interact. energy: -1.245 local terms energy: -230.813439 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -74.264 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -814.481889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.481889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.481889 (E_RNA) where: Base-Base interactions energy: -489.317 where: short stacking energy: -202.988 Base-Backbone interact. energy: -0.596 local terms energy: -225.568573 where: bonds (distance) C4'-P energy: -53.179 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -62.140 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -766.830316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.830316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.230316 (E_RNA) where: Base-Base interactions energy: -459.713 where: short stacking energy: -191.059 Base-Backbone interact. energy: -0.682 local terms energy: -212.835216 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -55.973 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -590.264484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.464484 (E_RNA) where: Base-Base interactions energy: -314.816 where: short stacking energy: -132.157 Base-Backbone interact. energy: -0.550 local terms energy: -174.098408 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -574.619474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.619474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.019474 (E_RNA) where: Base-Base interactions energy: -310.494 where: short stacking energy: -127.601 Base-Backbone interact. energy: 0.356 local terms energy: -170.881284 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -604.261712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.261712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.261712 (E_RNA) where: Base-Base interactions energy: -336.486 where: short stacking energy: -143.532 Base-Backbone interact. energy: -0.785 local terms energy: -167.989888 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -934.718517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.718517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.918517 (E_RNA) where: Base-Base interactions energy: -569.590 where: short stacking energy: -249.508 Base-Backbone interact. energy: -0.207 local terms energy: -264.121630 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -80.287 Dist. restrs. and SS energy: -100.800 (S_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: 164 Temperature: 0.950000 Total energy: -913.231792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.231792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.231792 (E_RNA) where: Base-Base interactions energy: -562.023 where: short stacking energy: -236.878 Base-Backbone interact. energy: -0.208 local terms energy: -252.000605 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -70.254 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -903.692778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.692778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.692778 (E_RNA) where: Base-Base interactions energy: -559.676 where: short stacking energy: -232.999 Base-Backbone interact. energy: -0.567 local terms energy: -244.449534 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -75.318 Dist. restrs. and SS energy: -99.000 (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: 164 Temperature: 1.050000 Total energy: -874.757549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.757549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.757549 (E_RNA) where: Base-Base interactions energy: -527.151 where: short stacking energy: -210.296 Base-Backbone interact. energy: -0.233 local terms energy: -248.373452 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -875.508119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.508119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.708119 (E_RNA) where: Base-Base interactions energy: -539.240 where: short stacking energy: -248.393 Base-Backbone interact. energy: -0.805 local terms energy: -234.662944 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -72.822 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -747.254611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.254611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.054611 (E_RNA) where: Base-Base interactions energy: -437.963 where: short stacking energy: -176.844 Base-Backbone interact. energy: -0.253 local terms energy: -211.838509 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -54.257 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -757.251584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.251584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.651584 (E_RNA) where: Base-Base interactions energy: -427.844 where: short stacking energy: -185.625 Base-Backbone interact. energy: -2.178 local terms energy: -233.629682 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -63.658 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -626.787782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.787782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.587782 (E_RNA) where: Base-Base interactions energy: -329.965 where: short stacking energy: -139.383 Base-Backbone interact. energy: -0.426 local terms energy: -199.197060 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: -97.200 (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: 164 Temperature: 1.300000 Total energy: -627.217598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.217598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.017598 (E_RNA) where: Base-Base interactions energy: -354.329 where: short stacking energy: -138.657 Base-Backbone interact. energy: -0.591 local terms energy: -175.097896 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -607.769916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.769916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.769916 (E_RNA) where: Base-Base interactions energy: -338.359 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.345 local terms energy: -170.066565 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -938.966021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.966021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.166021 (E_RNA) where: Base-Base interactions energy: -553.455 where: short stacking energy: -245.714 Base-Backbone interact. energy: 0.638 local terms energy: -285.348902 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -86.502 Dist. restrs. and SS energy: -100.800 (S_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: 165 Temperature: 0.950000 Total energy: -923.884452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.884452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.684452 (E_RNA) where: Base-Base interactions energy: -568.909 where: short stacking energy: -231.268 Base-Backbone interact. energy: -0.273 local terms energy: -257.502214 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -72.487 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -901.210398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.210398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.210398 (E_RNA) where: Base-Base interactions energy: -553.540 where: short stacking energy: -231.960 Base-Backbone interact. energy: -0.081 local terms energy: -248.589729 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -76.573 Dist. restrs. and SS energy: -99.000 (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: 165 Temperature: 1.050000 Total energy: -892.202916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.202916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.202916 (E_RNA) where: Base-Base interactions energy: -532.621 where: short stacking energy: -234.049 Base-Backbone interact. energy: 0.387 local terms energy: -260.969430 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -73.247 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -838.712150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.712150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.712150 (E_RNA) where: Base-Base interactions energy: -521.683 where: short stacking energy: -199.803 Base-Backbone interact. energy: 0.361 local terms energy: -218.389292 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -62.782 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -799.661293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.661293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.461293 (E_RNA) where: Base-Base interactions energy: -474.351 where: short stacking energy: -209.567 Base-Backbone interact. energy: -1.754 local terms energy: -226.355991 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -63.697 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -755.441237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.441237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.641237 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -168.502 Base-Backbone interact. energy: 1.293 local terms energy: -217.055032 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -55.277 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -610.464001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.464001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.464001 (E_RNA) where: Base-Base interactions energy: -321.324 where: short stacking energy: -126.196 Base-Backbone interact. energy: -1.235 local terms energy: -188.904780 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -611.557093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.557093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.757093 (E_RNA) where: Base-Base interactions energy: -318.981 where: short stacking energy: -134.186 Base-Backbone interact. energy: -1.289 local terms energy: -190.486783 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -611.007584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.007584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.207584 (E_RNA) where: Base-Base interactions energy: -335.427 where: short stacking energy: -131.809 Base-Backbone interact. energy: -1.173 local terms energy: -173.607906 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: -100.800 (S_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: 166 Temperature: 0.900000 Total energy: -944.821702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.821702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.021702 (E_RNA) where: Base-Base interactions energy: -578.164 where: short stacking energy: -243.849 Base-Backbone interact. energy: -0.480 local terms energy: -265.377442 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -47.579 tors. eta vs tors. theta energy: -74.195 Dist. restrs. and SS energy: -100.800 (S_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: 166 Temperature: 0.950000 Total energy: -937.687579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.687579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.887579 (E_RNA) where: Base-Base interactions energy: -574.625 where: short stacking energy: -242.422 Base-Backbone interact. energy: -0.377 local terms energy: -261.884737 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -78.106 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -894.365584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.365584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.565584 (E_RNA) where: Base-Base interactions energy: -526.463 where: short stacking energy: -234.908 Base-Backbone interact. energy: -0.069 local terms energy: -267.033908 where: bonds (distance) C4'-P energy: -51.935 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -77.169 Dist. restrs. and SS energy: -100.800 (S_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: 166 Temperature: 1.050000 Total energy: -896.002724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.002724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.202724 (E_RNA) where: Base-Base interactions energy: -541.973 where: short stacking energy: -240.749 Base-Backbone interact. energy: -0.127 local terms energy: -253.102644 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -76.884 Dist. restrs. and SS energy: -100.800 (S_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: 166 Temperature: 1.100000 Total energy: -805.987416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.987416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.187416 (E_RNA) where: Base-Base interactions energy: -475.700 where: short stacking energy: -207.792 Base-Backbone interact. energy: -0.917 local terms energy: -228.569932 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -813.522636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.522636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.722636 (E_RNA) where: Base-Base interactions energy: -480.473 where: short stacking energy: -204.119 Base-Backbone interact. energy: -0.624 local terms energy: -231.625360 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -59.429 Dist. restrs. and SS energy: -100.800 (S_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: 166 Temperature: 1.200000 Total energy: -699.439149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.439149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.439149 (E_RNA) where: Base-Base interactions energy: -394.363 where: short stacking energy: -160.602 Base-Backbone interact. energy: 0.985 local terms energy: -207.060790 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -592.439140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.439140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.639140 (E_RNA) where: Base-Base interactions energy: -320.107 where: short stacking energy: -122.432 Base-Backbone interact. energy: -2.314 local terms energy: -178.218234 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -629.309817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.309817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.309817 (E_RNA) where: Base-Base interactions energy: -335.752 where: short stacking energy: -142.763 Base-Backbone interact. energy: 2.245 local terms energy: -196.803377 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -607.842315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.842315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.842315 (E_RNA) where: Base-Base interactions energy: -320.109 where: short stacking energy: -127.693 Base-Backbone interact. energy: -0.535 local terms energy: -188.198306 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -950.747985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.747985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.947985 (E_RNA) where: Base-Base interactions energy: -569.150 where: short stacking energy: -248.746 Base-Backbone interact. energy: -0.823 local terms energy: -279.974367 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -81.187 Dist. restrs. and SS energy: -100.800 (S_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: 167 Temperature: 0.950000 Total energy: -920.489564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.489564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.489564 (E_RNA) where: Base-Base interactions energy: -556.333 where: short stacking energy: -252.847 Base-Backbone interact. energy: -0.027 local terms energy: -265.130131 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -85.587 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -902.597116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.597116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.597116 (E_RNA) where: Base-Base interactions energy: -552.390 where: short stacking energy: -224.158 Base-Backbone interact. energy: -0.308 local terms energy: -250.899118 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -71.814 Dist. restrs. and SS energy: -99.000 (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: 167 Temperature: 1.050000 Total energy: -899.769664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.769664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.169664 (E_RNA) where: Base-Base interactions energy: -545.611 where: short stacking energy: -239.065 Base-Backbone interact. energy: -2.126 local terms energy: -258.432390 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -76.879 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -798.067285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.067285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.267285 (E_RNA) where: Base-Base interactions energy: -473.677 where: short stacking energy: -197.955 Base-Backbone interact. energy: -0.357 local terms energy: -223.232885 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -67.270 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -838.748749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.748749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.548749 (E_RNA) where: Base-Base interactions energy: -508.478 where: short stacking energy: -198.406 Base-Backbone interact. energy: -1.497 local terms energy: -231.573103 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -63.531 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -702.024166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.024166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.024166 (E_RNA) where: Base-Base interactions energy: -400.787 where: short stacking energy: -187.715 Base-Backbone interact. energy: 0.145 local terms energy: -202.382105 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -61.785 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -580.161874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.161874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.161874 (E_RNA) where: Base-Base interactions energy: -301.074 where: short stacking energy: -129.003 Base-Backbone interact. energy: -0.666 local terms energy: -179.421944 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: -99.000 (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: 167 Temperature: 1.300000 Total energy: -611.140330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.140330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.740330 (E_RNA) where: Base-Base interactions energy: -328.227 where: short stacking energy: -144.541 Base-Backbone interact. energy: -1.106 local terms energy: -186.407893 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -605.491888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.491888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.691888 (E_RNA) where: Base-Base interactions energy: -334.022 where: short stacking energy: -145.779 Base-Backbone interact. energy: 3.062 local terms energy: -173.732206 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: -100.800 (S_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: 168 Temperature: 0.900000 Total energy: -937.381995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.381995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.581995 (E_RNA) where: Base-Base interactions energy: -570.606 where: short stacking energy: -246.564 Base-Backbone interact. energy: -0.693 local terms energy: -265.282647 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -78.428 Dist. restrs. and SS energy: -100.800 (S_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: 168 Temperature: 0.950000 Total energy: -915.006942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.006942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.206942 (E_RNA) where: Base-Base interactions energy: -559.644 where: short stacking energy: -240.149 Base-Backbone interact. energy: -0.065 local terms energy: -254.496977 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -74.088 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -896.631381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.631381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.831381 (E_RNA) where: Base-Base interactions energy: -541.363 where: short stacking energy: -231.255 Base-Backbone interact. energy: -0.009 local terms energy: -254.459252 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -59.044 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -77.708 Dist. restrs. and SS energy: -100.800 (S_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: 168 Temperature: 1.050000 Total energy: -903.178121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.178121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.378121 (E_RNA) where: Base-Base interactions energy: -536.071 where: short stacking energy: -232.600 Base-Backbone interact. energy: -0.007 local terms energy: -266.300279 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -77.448 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -841.351810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.351810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.351810 (E_RNA) where: Base-Base interactions energy: -506.272 where: short stacking energy: -209.098 Base-Backbone interact. energy: -1.710 local terms energy: -234.369490 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -796.103349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.103349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.103349 (E_RNA) where: Base-Base interactions energy: -453.332 where: short stacking energy: -187.378 Base-Backbone interact. energy: -1.326 local terms energy: -242.445832 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -63.458 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -674.663725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.663725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.863725 (E_RNA) where: Base-Base interactions energy: -365.936 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.147 local terms energy: -207.780843 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -612.420278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.420278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.420278 (E_RNA) where: Base-Base interactions energy: -330.744 where: short stacking energy: -134.166 Base-Backbone interact. energy: -0.716 local terms energy: -181.961261 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -635.704459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.704459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.904459 (E_RNA) where: Base-Base interactions energy: -340.499 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.014 local terms energy: -194.392223 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -592.829071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.829071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.029071 (E_RNA) where: Base-Base interactions energy: -302.370 where: short stacking energy: -128.637 Base-Backbone interact. energy: -0.771 local terms energy: -188.887794 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: -100.800 (S_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: 169 Temperature: 0.900000 Total energy: -937.292343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.292343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.492343 (E_RNA) where: Base-Base interactions energy: -552.550 where: short stacking energy: -234.044 Base-Backbone interact. energy: -0.268 local terms energy: -283.674403 where: bonds (distance) C4'-P energy: -56.767 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -79.115 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -908.767321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.767321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.567321 (E_RNA) where: Base-Base interactions energy: -547.414 where: short stacking energy: -238.831 Base-Backbone interact. energy: -0.695 local terms energy: -263.458326 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -78.877 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -915.206103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.206103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.406103 (E_RNA) where: Base-Base interactions energy: -561.943 where: short stacking energy: -243.073 Base-Backbone interact. energy: -0.172 local terms energy: -252.291513 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -80.726 Dist. restrs. and SS energy: -100.800 (S_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: 169 Temperature: 1.050000 Total energy: -889.477805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.477805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.477805 (E_RNA) where: Base-Base interactions energy: -534.100 where: short stacking energy: -231.448 Base-Backbone interact. energy: -0.158 local terms energy: -256.219252 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -74.103 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -848.249290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.249290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.249290 (E_RNA) where: Base-Base interactions energy: -507.170 where: short stacking energy: -218.132 Base-Backbone interact. energy: -0.482 local terms energy: -241.596545 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -69.296 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -772.003932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.003932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.203932 (E_RNA) where: Base-Base interactions energy: -445.599 where: short stacking energy: -176.337 Base-Backbone interact. energy: -0.072 local terms energy: -225.532648 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: -100.800 (S_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: 169 Temperature: 1.200000 Total energy: -710.742029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.742029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.542029 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -165.510 Base-Backbone interact. energy: -1.024 local terms energy: -219.213039 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -604.183450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.183450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.183450 (E_RNA) where: Base-Base interactions energy: -314.878 where: short stacking energy: -125.622 Base-Backbone interact. energy: -0.531 local terms energy: -189.773917 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -656.774041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.774041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.774041 (E_RNA) where: Base-Base interactions energy: -362.095 where: short stacking energy: -148.898 Base-Backbone interact. energy: -1.918 local terms energy: -193.760988 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: -99.000 (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: 169 Temperature: 1.350000 Total energy: -611.317012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.317012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.317012 (E_RNA) where: Base-Base interactions energy: -345.946 where: short stacking energy: -145.904 Base-Backbone interact. energy: -0.308 local terms energy: -166.063226 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -931.033929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.033929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.233929 (E_RNA) where: Base-Base interactions energy: -552.859 where: short stacking energy: -243.053 Base-Backbone interact. energy: -0.405 local terms energy: -276.969928 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -80.097 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -900.018881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.018881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.218881 (E_RNA) where: Base-Base interactions energy: -545.641 where: short stacking energy: -223.738 Base-Backbone interact. energy: -0.168 local terms energy: -253.409380 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -68.293 Dist. restrs. and SS energy: -100.800 (S_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: 170 Temperature: 1.000000 Total energy: -901.855085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.855085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.855085 (E_RNA) where: Base-Base interactions energy: -534.577 where: short stacking energy: -247.312 Base-Backbone interact. energy: -0.389 local terms energy: -267.889658 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -79.458 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -893.068341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.068341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.268341 (E_RNA) where: Base-Base interactions energy: -540.406 where: short stacking energy: -228.972 Base-Backbone interact. energy: -0.118 local terms energy: -251.744503 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -78.550 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -844.941251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.941251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.941251 (E_RNA) where: Base-Base interactions energy: -514.593 where: short stacking energy: -208.968 Base-Backbone interact. energy: 0.391 local terms energy: -231.738971 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -73.958 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -808.159915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.159915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.559915 (E_RNA) where: Base-Base interactions energy: -479.594 where: short stacking energy: -206.602 Base-Backbone interact. energy: -0.863 local terms energy: -234.102888 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -64.441 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -728.464938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.464938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.664938 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -172.884 Base-Backbone interact. energy: -1.681 local terms energy: -203.500655 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -59.536 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -593.045702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.045702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.045702 (E_RNA) where: Base-Base interactions energy: -323.111 where: short stacking energy: -124.096 Base-Backbone interact. energy: 1.560 local terms energy: -172.494506 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -586.757141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.757141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.757141 (E_RNA) where: Base-Base interactions energy: -326.899 where: short stacking energy: -129.910 Base-Backbone interact. energy: 1.332 local terms energy: -162.190055 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: -99.000 (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: 170 Temperature: 1.350000 Total energy: -542.033365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.033365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.833365 (E_RNA) where: Base-Base interactions energy: -278.463 where: short stacking energy: -123.834 Base-Backbone interact. energy: -0.679 local terms energy: -165.691544 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -923.081081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.081081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.081081 (E_RNA) where: Base-Base interactions energy: -563.679 where: short stacking energy: -241.991 Base-Backbone interact. energy: -0.238 local terms energy: -260.164179 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -80.886 Dist. restrs. and SS energy: -99.000 (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: 171 Temperature: 0.950000 Total energy: -905.696533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.696533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.896533 (E_RNA) where: Base-Base interactions energy: -552.975 where: short stacking energy: -234.800 Base-Backbone interact. energy: -0.166 local terms energy: -251.755058 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -72.755 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -895.333424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.333424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.533424 (E_RNA) where: Base-Base interactions energy: -540.378 where: short stacking energy: -237.046 Base-Backbone interact. energy: 1.147 local terms energy: -255.302536 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -78.996 Dist. restrs. and SS energy: -100.800 (S_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: 171 Temperature: 1.050000 Total energy: -878.349810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.349810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.349810 (E_RNA) where: Base-Base interactions energy: -534.461 where: short stacking energy: -222.655 Base-Backbone interact. energy: -0.178 local terms energy: -244.711471 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -79.041 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -851.399234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.399234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.399234 (E_RNA) where: Base-Base interactions energy: -514.966 where: short stacking energy: -217.489 Base-Backbone interact. energy: -0.222 local terms energy: -237.211323 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -66.124 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -832.363665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.363665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.363665 (E_RNA) where: Base-Base interactions energy: -488.170 where: short stacking energy: -198.321 Base-Backbone interact. energy: 0.539 local terms energy: -245.733147 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -62.317 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -684.933238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.933238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.933238 (E_RNA) where: Base-Base interactions energy: -384.163 where: short stacking energy: -171.668 Base-Backbone interact. energy: -0.883 local terms energy: -200.887266 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -680.004273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.004273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.004273 (E_RNA) where: Base-Base interactions energy: -389.398 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.242 local terms energy: -191.364040 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -564.236558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.236558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.236558 (E_RNA) where: Base-Base interactions energy: -307.876 where: short stacking energy: -118.644 Base-Backbone interact. energy: -1.580 local terms energy: -155.780181 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: -99.000 (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: 171 Temperature: 1.350000 Total energy: -575.974501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.974501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.974501 (E_RNA) where: Base-Base interactions energy: -306.870 where: short stacking energy: -130.396 Base-Backbone interact. energy: 0.885 local terms energy: -170.989421 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -938.112398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.112398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.112398 (E_RNA) where: Base-Base interactions energy: -581.213 where: short stacking energy: -247.716 Base-Backbone interact. energy: -0.182 local terms energy: -257.717343 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -78.450 Dist. restrs. and SS energy: -99.000 (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: 172 Temperature: 0.950000 Total energy: -929.487554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.487554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.687554 (E_RNA) where: Base-Base interactions energy: -553.695 where: short stacking energy: -226.997 Base-Backbone interact. energy: -0.315 local terms energy: -274.677379 where: bonds (distance) C4'-P energy: -55.229 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -77.928 Dist. restrs. and SS energy: -100.800 (S_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: 172 Temperature: 1.000000 Total energy: -901.925508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.925508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.125508 (E_RNA) where: Base-Base interactions energy: -547.334 where: short stacking energy: -231.627 Base-Backbone interact. energy: -0.063 local terms energy: -253.728851 where: bonds (distance) C4'-P energy: -51.667 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -73.037 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -893.878832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.878832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.678832 (E_RNA) where: Base-Base interactions energy: -548.501 where: short stacking energy: -223.287 Base-Backbone interact. energy: -0.653 local terms energy: -247.524641 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -71.552 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -875.155569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.155569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.955569 (E_RNA) where: Base-Base interactions energy: -526.588 where: short stacking energy: -214.503 Base-Backbone interact. energy: -1.154 local terms energy: -250.213591 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -68.974 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -810.322399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.322399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.522399 (E_RNA) where: Base-Base interactions energy: -482.799 where: short stacking energy: -207.972 Base-Backbone interact. energy: -0.275 local terms energy: -226.449293 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -64.618 Dist. restrs. and SS energy: -100.800 (S_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: 172 Temperature: 1.200000 Total energy: -676.090038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.090038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.490038 (E_RNA) where: Base-Base interactions energy: -398.928 where: short stacking energy: -163.780 Base-Backbone interact. energy: 1.310 local terms energy: -184.872069 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -701.707557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.707557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.307557 (E_RNA) where: Base-Base interactions energy: -409.512 where: short stacking energy: -184.418 Base-Backbone interact. energy: -0.399 local terms energy: -196.397258 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -54.574 Dist. restrs. and SS energy: -95.400 (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: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -624.164091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.164091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.164091 (E_RNA) where: Base-Base interactions energy: -324.428 where: short stacking energy: -132.988 Base-Backbone interact. energy: -0.429 local terms energy: -200.306424 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -560.964666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.964666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.964666 (E_RNA) where: Base-Base interactions energy: -309.313 where: short stacking energy: -128.241 Base-Backbone interact. energy: 1.901 local terms energy: -154.552935 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -942.673343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.673343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.673343 (E_RNA) where: Base-Base interactions energy: -576.324 where: short stacking energy: -251.477 Base-Backbone interact. energy: -0.428 local terms energy: -266.921366 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -79.814 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -913.245411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.245411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.445411 (E_RNA) where: Base-Base interactions energy: -555.266 where: short stacking energy: -245.249 Base-Backbone interact. energy: 0.172 local terms energy: -257.351752 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -76.888 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -886.878469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.878469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.678469 (E_RNA) where: Base-Base interactions energy: -538.686 where: short stacking energy: -220.390 Base-Backbone interact. energy: -0.999 local terms energy: -249.993687 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -75.642 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -881.874528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.874528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.674528 (E_RNA) where: Base-Base interactions energy: -538.568 where: short stacking energy: -235.279 Base-Backbone interact. energy: -0.539 local terms energy: -245.567744 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -78.345 Dist. restrs. and SS energy: -97.200 (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: 173 Temperature: 1.100000 Total energy: -854.260747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.260747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.860747 (E_RNA) where: Base-Base interactions energy: -519.735 where: short stacking energy: -199.326 Base-Backbone interact. energy: -0.496 local terms energy: -238.630030 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -67.966 Dist. restrs. and SS energy: -95.400 (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: 173 Temperature: 1.150000 Total energy: -786.524163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.524163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.724163 (E_RNA) where: Base-Base interactions energy: -473.649 where: short stacking energy: -189.238 Base-Backbone interact. energy: -0.150 local terms energy: -211.925282 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -60.920 Dist. restrs. and SS energy: -100.800 (S_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: 173 Temperature: 1.200000 Total energy: -689.157804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.157804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.157804 (E_RNA) where: Base-Base interactions energy: -399.424 where: short stacking energy: -157.876 Base-Backbone interact. energy: -1.645 local terms energy: -189.088864 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -695.704857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.704857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.704857 (E_RNA) where: Base-Base interactions energy: -382.217 where: short stacking energy: -158.283 Base-Backbone interact. energy: 1.349 local terms energy: -215.837559 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: -99.000 (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: 173 Temperature: 1.300000 Total energy: -642.758870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.758870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.958870 (E_RNA) where: Base-Base interactions energy: -348.166 where: short stacking energy: -150.307 Base-Backbone interact. energy: -0.707 local terms energy: -193.085231 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -539.179761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.179761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.179761 (E_RNA) where: Base-Base interactions energy: -278.081 where: short stacking energy: -104.839 Base-Backbone interact. energy: -0.825 local terms energy: -161.274455 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -935.769246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.769246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.769246 (E_RNA) where: Base-Base interactions energy: -559.633 where: short stacking energy: -243.032 Base-Backbone interact. energy: -0.790 local terms energy: -276.345878 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -61.445 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -83.763 Dist. restrs. and SS energy: -99.000 (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: 174 Temperature: 0.950000 Total energy: -929.152391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.152391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.952391 (E_RNA) where: Base-Base interactions energy: -564.078 where: short stacking energy: -238.020 Base-Backbone interact. energy: -0.177 local terms energy: -267.697350 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -73.386 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -895.073152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.073152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.073152 (E_RNA) where: Base-Base interactions energy: -548.479 where: short stacking energy: -245.046 Base-Backbone interact. energy: -0.297 local terms energy: -247.297772 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -77.932 Dist. restrs. and SS energy: -99.000 (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: 174 Temperature: 1.050000 Total energy: -900.172098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.172098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.372098 (E_RNA) where: Base-Base interactions energy: -546.711 where: short stacking energy: -237.639 Base-Backbone interact. energy: -0.730 local terms energy: -251.931162 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -70.118 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -839.237081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.237081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.437081 (E_RNA) where: Base-Base interactions energy: -511.177 where: short stacking energy: -211.608 Base-Backbone interact. energy: -1.775 local terms energy: -225.484212 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -69.654 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -810.871106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.871106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.871106 (E_RNA) where: Base-Base interactions energy: -486.943 where: short stacking energy: -201.869 Base-Backbone interact. energy: 0.151 local terms energy: -225.079153 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -62.537 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -655.804831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.804831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.804831 (E_RNA) where: Base-Base interactions energy: -353.238 where: short stacking energy: -152.470 Base-Backbone interact. energy: -0.455 local terms energy: -203.112167 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -678.151074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.151074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.351074 (E_RNA) where: Base-Base interactions energy: -391.835 where: short stacking energy: -162.540 Base-Backbone interact. energy: 0.227 local terms energy: -185.742910 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -644.804532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.804532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.404532 (E_RNA) where: Base-Base interactions energy: -364.572 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.263 local terms energy: -184.569357 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -616.806591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.806591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.006591 (E_RNA) where: Base-Base interactions energy: -344.285 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.532 local terms energy: -171.189606 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: -100.800 (S_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: 175 Temperature: 0.900000 Total energy: -946.717369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.717369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.717369 (E_RNA) where: Base-Base interactions energy: -564.619 where: short stacking energy: -256.453 Base-Backbone interact. energy: -0.354 local terms energy: -282.743945 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -85.154 Dist. restrs. and SS energy: -99.000 (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: 175 Temperature: 0.950000 Total energy: -901.089171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.089171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.289171 (E_RNA) where: Base-Base interactions energy: -551.740 where: short stacking energy: -237.713 Base-Backbone interact. energy: -0.185 local terms energy: -248.363898 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -75.260 Dist. restrs. and SS energy: -100.800 (S_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: 175 Temperature: 1.000000 Total energy: -906.128272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.128272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.128272 (E_RNA) where: Base-Base interactions energy: -561.402 where: short stacking energy: -233.353 Base-Backbone interact. energy: -0.481 local terms energy: -245.244995 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -75.201 Dist. restrs. and SS energy: -99.000 (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: 175 Temperature: 1.050000 Total energy: -854.573177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.573177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.773177 (E_RNA) where: Base-Base interactions energy: -519.008 where: short stacking energy: -220.773 Base-Backbone interact. energy: -0.140 local terms energy: -234.625189 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -77.454 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -870.733044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.733044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.933044 (E_RNA) where: Base-Base interactions energy: -519.592 where: short stacking energy: -225.824 Base-Backbone interact. energy: 0.203 local terms energy: -250.543600 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -61.963 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -816.195974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.195974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.395974 (E_RNA) where: Base-Base interactions energy: -485.598 where: short stacking energy: -215.457 Base-Backbone interact. energy: -0.055 local terms energy: -229.742369 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -72.499 Dist. restrs. and SS energy: -100.800 (S_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: 175 Temperature: 1.200000 Total energy: -687.536816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.536816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.736816 (E_RNA) where: Base-Base interactions energy: -374.931 where: short stacking energy: -173.444 Base-Backbone interact. energy: -1.209 local terms energy: -210.596352 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -723.153976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.153976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.153976 (E_RNA) where: Base-Base interactions energy: -422.728 where: short stacking energy: -157.382 Base-Backbone interact. energy: 1.223 local terms energy: -202.648736 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: -99.000 (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: 175 Temperature: 1.300000 Total energy: -621.329792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.329792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.529792 (E_RNA) where: Base-Base interactions energy: -321.991 where: short stacking energy: -135.824 Base-Backbone interact. energy: 0.011 local terms energy: -198.549974 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -592.540617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.540617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.540617 (E_RNA) where: Base-Base interactions energy: -311.356 where: short stacking energy: -124.053 Base-Backbone interact. energy: 3.191 local terms energy: -185.375375 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -938.152538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.152538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.352538 (E_RNA) where: Base-Base interactions energy: -569.816 where: short stacking energy: -252.271 Base-Backbone interact. energy: -0.156 local terms energy: -267.380452 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -74.923 Dist. restrs. and SS energy: -100.800 (S_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: 176 Temperature: 0.950000 Total energy: -931.814997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.814997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.014997 (E_RNA) where: Base-Base interactions energy: -551.259 where: short stacking energy: -241.170 Base-Backbone interact. energy: -0.102 local terms energy: -279.654278 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -84.632 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -920.253494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.253494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.453494 (E_RNA) where: Base-Base interactions energy: -556.149 where: short stacking energy: -241.792 Base-Backbone interact. energy: -0.067 local terms energy: -263.238123 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -75.112 Dist. restrs. and SS energy: -100.800 (S_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: 176 Temperature: 1.050000 Total energy: -866.869316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.869316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.069316 (E_RNA) where: Base-Base interactions energy: -514.227 where: short stacking energy: -213.515 Base-Backbone interact. energy: -0.005 local terms energy: -251.836513 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -70.821 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -845.272711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.272711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.272711 (E_RNA) where: Base-Base interactions energy: -516.716 where: short stacking energy: -224.923 Base-Backbone interact. energy: -1.272 local terms energy: -228.284827 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -77.424 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -792.402003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.402003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.602003 (E_RNA) where: Base-Base interactions energy: -454.053 where: short stacking energy: -185.436 Base-Backbone interact. energy: -0.921 local terms energy: -236.628156 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -61.874 Dist. restrs. and SS energy: -100.800 (S_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: 176 Temperature: 1.200000 Total energy: -753.256465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.256465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.856465 (E_RNA) where: Base-Base interactions energy: -435.507 where: short stacking energy: -189.579 Base-Backbone interact. energy: -0.367 local terms energy: -221.982454 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -63.648 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -637.749844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.749844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.749844 (E_RNA) where: Base-Base interactions energy: -329.740 where: short stacking energy: -136.108 Base-Backbone interact. energy: -0.348 local terms energy: -208.661452 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -617.033539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.033539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.233539 (E_RNA) where: Base-Base interactions energy: -331.569 where: short stacking energy: -141.646 Base-Backbone interact. energy: -0.718 local terms energy: -192.946470 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -596.470425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.470425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.270425 (E_RNA) where: Base-Base interactions energy: -306.592 where: short stacking energy: -123.197 Base-Backbone interact. energy: -0.542 local terms energy: -192.136601 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -945.886048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.886048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.886048 (E_RNA) where: Base-Base interactions energy: -569.694 where: short stacking energy: -238.170 Base-Backbone interact. energy: -1.162 local terms energy: -276.030101 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -57.901 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -78.390 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -929.446165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.446165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.646165 (E_RNA) where: Base-Base interactions energy: -564.726 where: short stacking energy: -255.545 Base-Backbone interact. energy: -0.338 local terms energy: -263.581675 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -82.579 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -876.958724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.958724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.158724 (E_RNA) where: Base-Base interactions energy: -527.211 where: short stacking energy: -225.209 Base-Backbone interact. energy: -0.270 local terms energy: -248.677975 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -72.581 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -876.294609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.294609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.494609 (E_RNA) where: Base-Base interactions energy: -522.551 where: short stacking energy: -214.677 Base-Backbone interact. energy: 1.871 local terms energy: -254.815074 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -74.311 Dist. restrs. and SS energy: -100.800 (S_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: 177 Temperature: 1.100000 Total energy: -839.582105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.582105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.782105 (E_RNA) where: Base-Base interactions energy: -508.858 where: short stacking energy: -209.964 Base-Backbone interact. energy: -0.149 local terms energy: -229.774318 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -64.957 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -833.240469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.240469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.440469 (E_RNA) where: Base-Base interactions energy: -501.770 where: short stacking energy: -208.844 Base-Backbone interact. energy: -0.358 local terms energy: -230.311971 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -66.317 Dist. restrs. and SS energy: -100.800 (S_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: 177 Temperature: 1.200000 Total energy: -693.746719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.746719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.946719 (E_RNA) where: Base-Base interactions energy: -397.650 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.929 local terms energy: -194.368155 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -628.665078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.665078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.065078 (E_RNA) where: Base-Base interactions energy: -332.988 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.297 local terms energy: -201.780066 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -586.583759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.583759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.783759 (E_RNA) where: Base-Base interactions energy: -321.318 where: short stacking energy: -132.176 Base-Backbone interact. energy: 0.696 local terms energy: -165.161124 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -546.302152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.302152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.502152 (E_RNA) where: Base-Base interactions energy: -299.134 where: short stacking energy: -122.510 Base-Backbone interact. energy: -1.407 local terms energy: -153.961416 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: -91.800 (S_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: 178 Temperature: 0.900000 Total energy: -933.523174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.523174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.723174 (E_RNA) where: Base-Base interactions energy: -563.325 where: short stacking energy: -250.212 Base-Backbone interact. energy: 0.255 local terms energy: -269.653947 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -80.295 Dist. restrs. and SS energy: -100.800 (S_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: 178 Temperature: 0.950000 Total energy: -919.210109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.210109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.010109 (E_RNA) where: Base-Base interactions energy: -543.623 where: short stacking energy: -238.331 Base-Backbone interact. energy: -1.161 local terms energy: -277.225920 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -85.060 Dist. restrs. and SS energy: -97.200 (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: 178 Temperature: 1.000000 Total energy: -894.608598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.608598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.808598 (E_RNA) where: Base-Base interactions energy: -532.776 where: short stacking energy: -229.472 Base-Backbone interact. energy: 0.335 local terms energy: -261.367477 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -58.020 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -75.650 Dist. restrs. and SS energy: -100.800 (S_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: 178 Temperature: 1.050000 Total energy: -847.686873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.686873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.886873 (E_RNA) where: Base-Base interactions energy: -508.394 where: short stacking energy: -227.321 Base-Backbone interact. energy: -0.645 local terms energy: -237.847293 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -72.432 Dist. restrs. and SS energy: -100.800 (S_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: 178 Temperature: 1.100000 Total energy: -859.469358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.469358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.669358 (E_RNA) where: Base-Base interactions energy: -520.199 where: short stacking energy: -222.761 Base-Backbone interact. energy: 0.131 local terms energy: -238.600930 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -825.118203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.118203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.118203 (E_RNA) where: Base-Base interactions energy: -499.956 where: short stacking energy: -206.761 Base-Backbone interact. energy: -0.008 local terms energy: -226.154371 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -68.237 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -719.547860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.547860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.747860 (E_RNA) where: Base-Base interactions energy: -393.793 where: short stacking energy: -155.026 Base-Backbone interact. energy: -1.410 local terms energy: -223.543946 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -626.837647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.837647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.837647 (E_RNA) where: Base-Base interactions energy: -325.415 where: short stacking energy: -135.422 Base-Backbone interact. energy: 2.721 local terms energy: -205.143353 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -616.652636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.652636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.452636 (E_RNA) where: Base-Base interactions energy: -343.678 where: short stacking energy: -144.094 Base-Backbone interact. energy: -1.023 local terms energy: -174.751743 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -560.063203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.063203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.063203 (E_RNA) where: Base-Base interactions energy: -296.199 where: short stacking energy: -123.825 Base-Backbone interact. energy: -2.491 local terms energy: -162.373634 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -929.391250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.391250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.391250 (E_RNA) where: Base-Base interactions energy: -554.895 where: short stacking energy: -247.142 Base-Backbone interact. energy: -0.469 local terms energy: -275.027724 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -43.986 tors. eta vs tors. theta energy: -79.527 Dist. restrs. and SS energy: -99.000 (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: 179 Temperature: 0.950000 Total energy: -915.597551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.597551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.797551 (E_RNA) where: Base-Base interactions energy: -549.819 where: short stacking energy: -238.242 Base-Backbone interact. energy: -0.467 local terms energy: -264.511568 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -79.942 Dist. restrs. and SS energy: -100.800 (S_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: 179 Temperature: 1.000000 Total energy: -894.140146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.140146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.140146 (E_RNA) where: Base-Base interactions energy: -538.993 where: short stacking energy: -226.812 Base-Backbone interact. energy: 0.262 local terms energy: -256.408795 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -75.421 Dist. restrs. and SS energy: -99.000 (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: 179 Temperature: 1.050000 Total energy: -873.007569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.007569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.807569 (E_RNA) where: Base-Base interactions energy: -536.280 where: short stacking energy: -226.853 Base-Backbone interact. energy: -0.902 local terms energy: -238.626164 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -78.624 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -839.932021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.932021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.132021 (E_RNA) where: Base-Base interactions energy: -500.576 where: short stacking energy: -213.292 Base-Backbone interact. energy: -0.195 local terms energy: -238.361226 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -71.656 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -856.304715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.304715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.504715 (E_RNA) where: Base-Base interactions energy: -527.263 where: short stacking energy: -224.870 Base-Backbone interact. energy: 1.044 local terms energy: -229.285456 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -69.344 Dist. restrs. and SS energy: -100.800 (S_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: 179 Temperature: 1.200000 Total energy: -704.633488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.633488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.833488 (E_RNA) where: Base-Base interactions energy: -405.985 where: short stacking energy: -170.543 Base-Backbone interact. energy: -1.002 local terms energy: -196.845705 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -640.356131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.356131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.356131 (E_RNA) where: Base-Base interactions energy: -342.040 where: short stacking energy: -138.866 Base-Backbone interact. energy: -0.487 local terms energy: -198.828841 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -609.679528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.679528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.479528 (E_RNA) where: Base-Base interactions energy: -327.425 where: short stacking energy: -134.822 Base-Backbone interact. energy: 0.485 local terms energy: -185.540068 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -562.651225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.651225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.051225 (E_RNA) where: Base-Base interactions energy: -295.772 where: short stacking energy: -120.560 Base-Backbone interact. energy: -1.100 local terms energy: -172.179812 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -943.628993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.628993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.628993 (E_RNA) where: Base-Base interactions energy: -566.914 where: short stacking energy: -247.757 Base-Backbone interact. energy: -0.528 local terms energy: -277.186078 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -55.950 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -79.398 Dist. restrs. and SS energy: -99.000 (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: 180 Temperature: 0.950000 Total energy: -911.163909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.163909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.363909 (E_RNA) where: Base-Base interactions energy: -534.013 where: short stacking energy: -237.940 Base-Backbone interact. energy: -0.214 local terms energy: -276.137545 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -80.834 Dist. restrs. and SS energy: -100.800 (S_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: 180 Temperature: 1.000000 Total energy: -881.059016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.059016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.259016 (E_RNA) where: Base-Base interactions energy: -524.000 where: short stacking energy: -217.677 Base-Backbone interact. energy: -0.484 local terms energy: -255.774909 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -56.808 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -78.688 Dist. restrs. and SS energy: -100.800 (S_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: 180 Temperature: 1.050000 Total energy: -880.202093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.202093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.802093 (E_RNA) where: Base-Base interactions energy: -542.557 where: short stacking energy: -229.847 Base-Backbone interact. energy: -0.650 local terms energy: -241.594300 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -78.728 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -840.651387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.651387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.651387 (E_RNA) where: Base-Base interactions energy: -500.595 where: short stacking energy: -196.035 Base-Backbone interact. energy: -0.122 local terms energy: -240.934180 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -809.192267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.192267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.792267 (E_RNA) where: Base-Base interactions energy: -499.495 where: short stacking energy: -210.206 Base-Backbone interact. energy: 0.119 local terms energy: -214.416541 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -67.339 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -680.567572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.567572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.767572 (E_RNA) where: Base-Base interactions energy: -379.132 where: short stacking energy: -148.519 Base-Backbone interact. energy: -2.642 local terms energy: -197.993598 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -642.635995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.635995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.435995 (E_RNA) where: Base-Base interactions energy: -350.394 where: short stacking energy: -148.462 Base-Backbone interact. energy: -0.541 local terms energy: -194.501318 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -579.861486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.861486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.461486 (E_RNA) where: Base-Base interactions energy: -326.723 where: short stacking energy: -130.171 Base-Backbone interact. energy: -0.803 local terms energy: -156.935305 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -581.170651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.170651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.370651 (E_RNA) where: Base-Base interactions energy: -309.410 where: short stacking energy: -129.008 Base-Backbone interact. energy: -0.020 local terms energy: -170.941246 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: -100.800 (S_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: -926.008061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.008061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.208061 (E_RNA) where: Base-Base interactions energy: -552.462 where: short stacking energy: -234.622 Base-Backbone interact. energy: -1.071 local terms energy: -271.674908 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -57.606 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -81.973 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -925.033194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.033194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.033194 (E_RNA) where: Base-Base interactions energy: -548.260 where: short stacking energy: -230.392 Base-Backbone interact. energy: -0.384 local terms energy: -277.389952 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -79.321 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -898.227788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.227788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.227788 (E_RNA) where: Base-Base interactions energy: -534.215 where: short stacking energy: -212.189 Base-Backbone interact. energy: -0.713 local terms energy: -264.299286 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -72.995 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -883.277319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.277319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.277319 (E_RNA) where: Base-Base interactions energy: -531.833 where: short stacking energy: -219.010 Base-Backbone interact. energy: 0.018 local terms energy: -252.461758 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -69.765 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -825.744554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.744554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.944554 (E_RNA) where: Base-Base interactions energy: -496.668 where: short stacking energy: -208.883 Base-Backbone interact. energy: 1.832 local terms energy: -239.108472 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -55.989 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -66.021 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -837.439854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.439854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.439854 (E_RNA) where: Base-Base interactions energy: -489.405 where: short stacking energy: -217.874 Base-Backbone interact. energy: -0.421 local terms energy: -248.614389 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -69.754 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -709.025543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.025543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.225543 (E_RNA) where: Base-Base interactions energy: -405.397 where: short stacking energy: -168.085 Base-Backbone interact. energy: 2.508 local terms energy: -205.336608 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -656.063621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.063621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.463621 (E_RNA) where: Base-Base interactions energy: -364.452 where: short stacking energy: -148.379 Base-Backbone interact. energy: 2.029 local terms energy: -200.040356 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: -93.600 (S_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: 181 Temperature: 1.300000 Total energy: -586.167307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.167307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.767307 (E_RNA) where: Base-Base interactions energy: -313.076 where: short stacking energy: -134.368 Base-Backbone interact. energy: -1.356 local terms energy: -176.334998 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -607.689638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.689638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.689638 (E_RNA) where: Base-Base interactions energy: -330.780 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.971 local terms energy: -176.938418 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -930.418626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.418626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.418626 (E_RNA) where: Base-Base interactions energy: -553.422 where: short stacking energy: -245.540 Base-Backbone interact. energy: 0.673 local terms energy: -278.668992 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -80.849 Dist. restrs. and SS energy: -99.000 (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: 182 Temperature: 0.950000 Total energy: -917.223786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.223786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.223786 (E_RNA) where: Base-Base interactions energy: -560.785 where: short stacking energy: -244.289 Base-Backbone interact. energy: -1.054 local terms energy: -256.385173 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -74.200 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -898.003343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.003343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.803343 (E_RNA) where: Base-Base interactions energy: -539.638 where: short stacking energy: -227.047 Base-Backbone interact. energy: 1.908 local terms energy: -263.073673 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -78.659 Dist. restrs. and SS energy: -97.200 (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: 182 Temperature: 1.050000 Total energy: -870.982005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.982005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.182005 (E_RNA) where: Base-Base interactions energy: -510.494 where: short stacking energy: -216.946 Base-Backbone interact. energy: -0.316 local terms energy: -259.372598 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -76.528 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -856.961694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.961694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.561694 (E_RNA) where: Base-Base interactions energy: -512.774 where: short stacking energy: -222.341 Base-Backbone interact. energy: -0.585 local terms energy: -248.202763 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -48.048 tors. eta vs tors. theta energy: -72.531 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -804.660422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.660422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.860422 (E_RNA) where: Base-Base interactions energy: -480.654 where: short stacking energy: -217.819 Base-Backbone interact. energy: -0.424 local terms energy: -222.782517 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -61.200 Dist. restrs. and SS energy: -100.800 (S_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: 182 Temperature: 1.200000 Total energy: -706.163709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.163709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.563709 (E_RNA) where: Base-Base interactions energy: -406.309 where: short stacking energy: -181.089 Base-Backbone interact. energy: 1.311 local terms energy: -207.565126 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -639.402070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.402070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.602070 (E_RNA) where: Base-Base interactions energy: -343.732 where: short stacking energy: -155.378 Base-Backbone interact. energy: 0.242 local terms energy: -195.111985 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -611.276017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.276017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.076017 (E_RNA) where: Base-Base interactions energy: -340.672 where: short stacking energy: -130.851 Base-Backbone interact. energy: 0.200 local terms energy: -173.603841 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -582.138157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.138157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.138157 (E_RNA) where: Base-Base interactions energy: -308.318 where: short stacking energy: -129.546 Base-Backbone interact. energy: -0.530 local terms energy: -174.290198 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -931.192704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.192704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.392704 (E_RNA) where: Base-Base interactions energy: -560.981 where: short stacking energy: -244.490 Base-Backbone interact. energy: -0.574 local terms energy: -268.837576 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -78.403 Dist. restrs. and SS energy: -100.800 (S_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: 183 Temperature: 0.950000 Total energy: -895.415946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.415946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.215946 (E_RNA) where: Base-Base interactions energy: -546.762 where: short stacking energy: -234.302 Base-Backbone interact. energy: -0.341 local terms energy: -251.112918 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -70.214 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -912.114119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.114119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.314119 (E_RNA) where: Base-Base interactions energy: -538.885 where: short stacking energy: -253.315 Base-Backbone interact. energy: -0.168 local terms energy: -272.260858 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -42.562 tors. eta vs tors. theta energy: -81.936 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -881.255025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.255025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.255025 (E_RNA) where: Base-Base interactions energy: -531.168 where: short stacking energy: -220.727 Base-Backbone interact. energy: -0.042 local terms energy: -251.045069 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -70.746 Dist. restrs. and SS energy: -99.000 (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: 183 Temperature: 1.100000 Total energy: -861.929460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.929460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.729460 (E_RNA) where: Base-Base interactions energy: -518.182 where: short stacking energy: -230.436 Base-Backbone interact. energy: 1.093 local terms energy: -247.640524 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -78.211 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -776.465540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.465540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.465540 (E_RNA) where: Base-Base interactions energy: -452.556 where: short stacking energy: -188.307 Base-Backbone interact. energy: -0.596 local terms energy: -224.312895 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -65.852 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -674.623892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.623892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.623892 (E_RNA) where: Base-Base interactions energy: -375.544 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.603 local terms energy: -199.476485 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -623.599359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.599359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.599359 (E_RNA) where: Base-Base interactions energy: -327.972 where: short stacking energy: -136.967 Base-Backbone interact. energy: 1.504 local terms energy: -198.131525 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -596.940004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.940004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.940004 (E_RNA) where: Base-Base interactions energy: -319.460 where: short stacking energy: -148.523 Base-Backbone interact. energy: 0.391 local terms energy: -178.871143 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: -99.000 (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: 183 Temperature: 1.350000 Total energy: -588.457021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.457021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.457021 (E_RNA) where: Base-Base interactions energy: -301.049 where: short stacking energy: -131.474 Base-Backbone interact. energy: 0.235 local terms energy: -188.642629 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -935.966144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.966144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.166144 (E_RNA) where: Base-Base interactions energy: -562.476 where: short stacking energy: -234.167 Base-Backbone interact. energy: 0.681 local terms energy: -273.370980 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -55.483 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -78.491 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -923.522775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.522775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.722775 (E_RNA) where: Base-Base interactions energy: -568.720 where: short stacking energy: -241.633 Base-Backbone interact. energy: -0.113 local terms energy: -253.888940 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -78.557 Dist. restrs. and SS energy: -100.800 (S_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: 184 Temperature: 1.000000 Total energy: -906.515667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.515667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.515667 (E_RNA) where: Base-Base interactions energy: -555.265 where: short stacking energy: -235.967 Base-Backbone interact. energy: 0.507 local terms energy: -252.757158 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -83.446 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -871.192949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.192949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.392949 (E_RNA) where: Base-Base interactions energy: -521.401 where: short stacking energy: -221.661 Base-Backbone interact. energy: -0.209 local terms energy: -248.782949 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -77.500 Dist. restrs. and SS energy: -100.800 (S_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: -836.051921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.051921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.051921 (E_RNA) where: Base-Base interactions energy: -502.909 where: short stacking energy: -209.318 Base-Backbone interact. energy: 0.062 local terms energy: -234.204643 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -63.598 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -787.888261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.888261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.888261 (E_RNA) where: Base-Base interactions energy: -463.363 where: short stacking energy: -200.731 Base-Backbone interact. energy: 0.153 local terms energy: -225.678882 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -66.682 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -681.215540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.215540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.215540 (E_RNA) where: Base-Base interactions energy: -377.969 where: short stacking energy: -154.232 Base-Backbone interact. energy: -0.070 local terms energy: -204.177075 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -620.319046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.319046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.719046 (E_RNA) where: Base-Base interactions energy: -348.495 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.137 local terms energy: -178.086915 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: -93.600 (S_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: 184 Temperature: 1.300000 Total energy: -588.273973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.273973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.273973 (E_RNA) where: Base-Base interactions energy: -316.732 where: short stacking energy: -135.807 Base-Backbone interact. energy: -1.403 local terms energy: -171.138599 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -596.069472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.069472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.869472 (E_RNA) where: Base-Base interactions energy: -325.547 where: short stacking energy: -150.252 Base-Backbone interact. energy: -0.782 local terms energy: -172.540688 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -928.270956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.270956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.470956 (E_RNA) where: Base-Base interactions energy: -562.266 where: short stacking energy: -245.161 Base-Backbone interact. energy: 0.157 local terms energy: -265.361163 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -76.347 Dist. restrs. and SS energy: -100.800 (S_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: -908.962313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.962313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.162313 (E_RNA) where: Base-Base interactions energy: -554.805 where: short stacking energy: -243.758 Base-Backbone interact. energy: -0.143 local terms energy: -253.213912 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -76.668 Dist. restrs. and SS energy: -100.800 (S_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: 185 Temperature: 1.000000 Total energy: -889.294899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.294899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.494899 (E_RNA) where: Base-Base interactions energy: -538.572 where: short stacking energy: -217.281 Base-Backbone interact. energy: -1.735 local terms energy: -248.188477 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: -100.800 (S_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: 185 Temperature: 1.050000 Total energy: -849.531621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.531621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.531621 (E_RNA) where: Base-Base interactions energy: -506.446 where: short stacking energy: -214.776 Base-Backbone interact. energy: -0.440 local terms energy: -243.645773 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -66.391 Dist. restrs. and SS energy: -99.000 (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: 185 Temperature: 1.100000 Total energy: -860.196618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.196618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.396618 (E_RNA) where: Base-Base interactions energy: -524.058 where: short stacking energy: -223.324 Base-Backbone interact. energy: -0.636 local terms energy: -234.702143 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -77.297 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -779.737742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.737742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.737742 (E_RNA) where: Base-Base interactions energy: -459.687 where: short stacking energy: -179.766 Base-Backbone interact. energy: 2.887 local terms energy: -223.937401 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -60.841 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -721.424904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.424904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.624904 (E_RNA) where: Base-Base interactions energy: -412.825 where: short stacking energy: -185.626 Base-Backbone interact. energy: -1.031 local terms energy: -206.769037 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -59.007 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -632.083455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.083455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.883455 (E_RNA) where: Base-Base interactions energy: -334.862 where: short stacking energy: -151.319 Base-Backbone interact. energy: -0.491 local terms energy: -199.530444 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -574.489838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.489838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.689838 (E_RNA) where: Base-Base interactions energy: -288.313 where: short stacking energy: -128.171 Base-Backbone interact. energy: 0.182 local terms energy: -185.558779 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -556.189828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.189828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.989828 (E_RNA) where: Base-Base interactions energy: -288.342 where: short stacking energy: -116.947 Base-Backbone interact. energy: -0.722 local terms energy: -169.926028 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -924.549972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.549972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.749972 (E_RNA) where: Base-Base interactions energy: -555.592 where: short stacking energy: -233.678 Base-Backbone interact. energy: -0.766 local terms energy: -267.391356 where: bonds (distance) C4'-P energy: -55.268 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -78.089 Dist. restrs. and SS energy: -100.800 (S_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: -914.273745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.273745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.273745 (E_RNA) where: Base-Base interactions energy: -555.452 where: short stacking energy: -238.613 Base-Backbone interact. energy: 0.268 local terms energy: -260.089305 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -78.564 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -907.214221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.214221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.414221 (E_RNA) where: Base-Base interactions energy: -558.934 where: short stacking energy: -229.775 Base-Backbone interact. energy: -0.611 local terms energy: -246.869162 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -77.712 Dist. restrs. and SS energy: -100.800 (S_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: 186 Temperature: 1.050000 Total energy: -897.097769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.097769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.097769 (E_RNA) where: Base-Base interactions energy: -547.193 where: short stacking energy: -226.544 Base-Backbone interact. energy: 0.561 local terms energy: -251.466053 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -79.154 Dist. restrs. and SS energy: -99.000 (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: 186 Temperature: 1.100000 Total energy: -870.506341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.506341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.706341 (E_RNA) where: Base-Base interactions energy: -516.908 where: short stacking energy: -224.611 Base-Backbone interact. energy: -0.218 local terms energy: -252.579835 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -73.769 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -761.197204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.197204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.397204 (E_RNA) where: Base-Base interactions energy: -438.827 where: short stacking energy: -178.546 Base-Backbone interact. energy: -2.367 local terms energy: -219.203417 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: -100.800 (S_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: 186 Temperature: 1.200000 Total energy: -703.005828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.005828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.805828 (E_RNA) where: Base-Base interactions energy: -414.137 where: short stacking energy: -173.684 Base-Backbone interact. energy: 0.221 local terms energy: -191.890001 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -53.951 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -627.739279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.739279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.939279 (E_RNA) where: Base-Base interactions energy: -345.857 where: short stacking energy: -147.323 Base-Backbone interact. energy: -0.098 local terms energy: -180.983809 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -579.269305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.269305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.469305 (E_RNA) where: Base-Base interactions energy: -317.765 where: short stacking energy: -125.536 Base-Backbone interact. energy: 2.260 local terms energy: -162.964348 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -551.933852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.933852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.533852 (E_RNA) where: Base-Base interactions energy: -280.790 where: short stacking energy: -112.543 Base-Backbone interact. energy: -0.358 local terms energy: -175.386158 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -931.545069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.545069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.745069 (E_RNA) where: Base-Base interactions energy: -571.317 where: short stacking energy: -239.142 Base-Backbone interact. energy: -0.742 local terms energy: -258.685910 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -80.088 Dist. restrs. and SS energy: -100.800 (S_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: 187 Temperature: 0.950000 Total energy: -910.705215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.705215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.905215 (E_RNA) where: Base-Base interactions energy: -552.126 where: short stacking energy: -245.728 Base-Backbone interact. energy: -0.362 local terms energy: -257.417677 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -76.418 Dist. restrs. and SS energy: -100.800 (S_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: 187 Temperature: 1.000000 Total energy: -910.752725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.752725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.552725 (E_RNA) where: Base-Base interactions energy: -560.450 where: short stacking energy: -244.870 Base-Backbone interact. energy: 1.717 local terms energy: -254.819599 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -79.923 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -881.840919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.840919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.040919 (E_RNA) where: Base-Base interactions energy: -522.362 where: short stacking energy: -218.685 Base-Backbone interact. energy: -0.793 local terms energy: -257.885596 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -69.827 Dist. restrs. and SS energy: -100.800 (S_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: 187 Temperature: 1.100000 Total energy: -833.310270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.310270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.510270 (E_RNA) where: Base-Base interactions energy: -499.588 where: short stacking energy: -218.145 Base-Backbone interact. energy: -0.241 local terms energy: -232.681999 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -70.962 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -791.986777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.986777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.986777 (E_RNA) where: Base-Base interactions energy: -464.835 where: short stacking energy: -199.235 Base-Backbone interact. energy: -0.201 local terms energy: -227.951563 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -60.334 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -707.444379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.444379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.644379 (E_RNA) where: Base-Base interactions energy: -406.208 where: short stacking energy: -192.437 Base-Backbone interact. energy: -0.065 local terms energy: -200.371805 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -56.201 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -631.923792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.923792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.123792 (E_RNA) where: Base-Base interactions energy: -340.200 where: short stacking energy: -140.128 Base-Backbone interact. energy: 1.177 local terms energy: -192.100799 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -572.169289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.169289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.169289 (E_RNA) where: Base-Base interactions energy: -307.822 where: short stacking energy: -111.763 Base-Backbone interact. energy: -1.021 local terms energy: -164.325758 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -559.159495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.159495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.359495 (E_RNA) where: Base-Base interactions energy: -289.587 where: short stacking energy: -124.663 Base-Backbone interact. energy: 1.771 local terms energy: -170.543679 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: -100.800 (S_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: 188 Temperature: 0.900000 Total energy: -944.370472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.370472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.570472 (E_RNA) where: Base-Base interactions energy: -569.547 where: short stacking energy: -247.018 Base-Backbone interact. energy: -0.977 local terms energy: -273.046434 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -84.970 Dist. restrs. and SS energy: -100.800 (S_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: 188 Temperature: 0.950000 Total energy: -911.785387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.785387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.985387 (E_RNA) where: Base-Base interactions energy: -566.912 where: short stacking energy: -246.598 Base-Backbone interact. energy: -0.049 local terms energy: -244.024969 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -78.194 Dist. restrs. and SS energy: -100.800 (S_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: 188 Temperature: 1.000000 Total energy: -910.342506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.342506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.742506 (E_RNA) where: Base-Base interactions energy: -548.010 where: short stacking energy: -240.943 Base-Backbone interact. energy: -0.546 local terms energy: -268.185941 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -80.635 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -890.048717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.048717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.048717 (E_RNA) where: Base-Base interactions energy: -533.568 where: short stacking energy: -227.002 Base-Backbone interact. energy: -0.382 local terms energy: -257.099398 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -77.239 Dist. restrs. and SS energy: -99.000 (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: 188 Temperature: 1.100000 Total energy: -854.892101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.892101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.092101 (E_RNA) where: Base-Base interactions energy: -505.518 where: short stacking energy: -219.402 Base-Backbone interact. energy: 0.855 local terms energy: -249.429532 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -56.708 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -68.236 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -802.734489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.734489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.534489 (E_RNA) where: Base-Base interactions energy: -463.684 where: short stacking energy: -211.782 Base-Backbone interact. energy: -0.049 local terms energy: -241.801580 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -68.445 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -715.229237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.229237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.429237 (E_RNA) where: Base-Base interactions energy: -418.205 where: short stacking energy: -180.441 Base-Backbone interact. energy: 0.346 local terms energy: -196.570534 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -615.750503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.750503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.550503 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -133.627 Base-Backbone interact. energy: -1.177 local terms energy: -187.235924 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -628.873181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.873181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.473181 (E_RNA) where: Base-Base interactions energy: -347.299 where: short stacking energy: -155.849 Base-Backbone interact. energy: 1.539 local terms energy: -187.712622 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -536.386516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.386516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.986516 (E_RNA) where: Base-Base interactions energy: -287.718 where: short stacking energy: -108.537 Base-Backbone interact. energy: 0.541 local terms energy: -153.809405 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -9.344 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -945.048668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.048668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.248668 (E_RNA) where: Base-Base interactions energy: -569.159 where: short stacking energy: -246.308 Base-Backbone interact. energy: -0.408 local terms energy: -274.681765 where: bonds (distance) C4'-P energy: -54.741 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -78.859 Dist. restrs. and SS energy: -100.800 (S_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: 189 Temperature: 0.950000 Total energy: -913.929262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.929262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.329262 (E_RNA) where: Base-Base interactions energy: -547.901 where: short stacking energy: -236.041 Base-Backbone interact. energy: -0.348 local terms energy: -272.080836 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -83.591 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -894.599172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.599172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.799172 (E_RNA) where: Base-Base interactions energy: -539.592 where: short stacking energy: -232.644 Base-Backbone interact. energy: 1.665 local terms energy: -255.872267 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -55.907 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -78.834 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -885.488214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.488214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.688214 (E_RNA) where: Base-Base interactions energy: -530.284 where: short stacking energy: -222.059 Base-Backbone interact. energy: 0.776 local terms energy: -255.179917 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -80.155 Dist. restrs. and SS energy: -100.800 (S_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: -851.308444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.308444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.508444 (E_RNA) where: Base-Base interactions energy: -514.533 where: short stacking energy: -216.746 Base-Backbone interact. energy: -1.796 local terms energy: -234.179556 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -63.969 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -791.332191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.332191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.532191 (E_RNA) where: Base-Base interactions energy: -464.570 where: short stacking energy: -210.549 Base-Backbone interact. energy: 0.753 local terms energy: -226.715196 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -64.623 Dist. restrs. and SS energy: -100.800 (S_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: 189 Temperature: 1.200000 Total energy: -705.840179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.840179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.040179 (E_RNA) where: Base-Base interactions energy: -406.591 where: short stacking energy: -177.509 Base-Backbone interact. energy: -0.626 local terms energy: -197.823514 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -628.293872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.293872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.093872 (E_RNA) where: Base-Base interactions energy: -349.394 where: short stacking energy: -135.188 Base-Backbone interact. energy: -0.509 local terms energy: -181.190959 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: -97.200 (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: 189 Temperature: 1.300000 Total energy: -623.476817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.476817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.276817 (E_RNA) where: Base-Base interactions energy: -344.775 where: short stacking energy: -135.359 Base-Backbone interact. energy: -1.222 local terms energy: -180.279810 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -539.191052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.191052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.791052 (E_RNA) where: Base-Base interactions energy: -307.293 where: short stacking energy: -128.765 Base-Backbone interact. energy: -0.728 local terms energy: -135.769473 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -934.347633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.347633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.547633 (E_RNA) where: Base-Base interactions energy: -554.886 where: short stacking energy: -245.608 Base-Backbone interact. energy: -0.244 local terms energy: -278.417301 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -83.195 Dist. restrs. and SS energy: -100.800 (S_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: -921.315205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.315205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.515205 (E_RNA) where: Base-Base interactions energy: -554.851 where: short stacking energy: -234.295 Base-Backbone interact. energy: -0.094 local terms energy: -265.570785 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -83.052 Dist. restrs. and SS energy: -100.800 (S_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: -879.594021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.594021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.994021 (E_RNA) where: Base-Base interactions energy: -514.194 where: short stacking energy: -220.560 Base-Backbone interact. energy: -0.294 local terms energy: -271.505170 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -75.311 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -882.335047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.335047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.135047 (E_RNA) where: Base-Base interactions energy: -526.446 where: short stacking energy: -227.821 Base-Backbone interact. energy: 0.152 local terms energy: -258.841743 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -77.570 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -810.662039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.662039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.462039 (E_RNA) where: Base-Base interactions energy: -486.087 where: short stacking energy: -208.820 Base-Backbone interact. energy: -0.616 local terms energy: -226.759202 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -66.775 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -772.071951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.071951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.271951 (E_RNA) where: Base-Base interactions energy: -449.048 where: short stacking energy: -194.738 Base-Backbone interact. energy: 3.188 local terms energy: -225.412587 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -67.593 Dist. restrs. and SS energy: -100.800 (S_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: 190 Temperature: 1.200000 Total energy: -709.947150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.947150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.147150 (E_RNA) where: Base-Base interactions energy: -398.589 where: short stacking energy: -172.591 Base-Backbone interact. energy: -0.458 local terms energy: -210.100407 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -602.464191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.464191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.464191 (E_RNA) where: Base-Base interactions energy: -312.798 where: short stacking energy: -132.124 Base-Backbone interact. energy: 0.118 local terms energy: -190.784051 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -598.387211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.387211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.387211 (E_RNA) where: Base-Base interactions energy: -306.133 where: short stacking energy: -130.524 Base-Backbone interact. energy: 1.713 local terms energy: -194.967599 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -542.719319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.719319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.719319 (E_RNA) where: Base-Base interactions energy: -286.863 where: short stacking energy: -119.145 Base-Backbone interact. energy: 1.556 local terms energy: -158.412707 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -937.117454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.117454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.317454 (E_RNA) where: Base-Base interactions energy: -563.474 where: short stacking energy: -237.380 Base-Backbone interact. energy: -0.219 local terms energy: -272.624036 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -81.454 Dist. restrs. and SS energy: -100.800 (S_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: -916.842370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.842370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.042370 (E_RNA) where: Base-Base interactions energy: -554.514 where: short stacking energy: -244.157 Base-Backbone interact. energy: -1.629 local terms energy: -259.899356 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -81.237 Dist. restrs. and SS energy: -100.800 (S_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: -886.511123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.511123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.511123 (E_RNA) where: Base-Base interactions energy: -547.560 where: short stacking energy: -231.059 Base-Backbone interact. energy: -2.016 local terms energy: -237.934583 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -74.308 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -875.522455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.522455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.722455 (E_RNA) where: Base-Base interactions energy: -522.938 where: short stacking energy: -219.218 Base-Backbone interact. energy: -0.264 local terms energy: -251.520833 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -75.753 Dist. restrs. and SS energy: -100.800 (S_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: -823.762336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.762336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.362336 (E_RNA) where: Base-Base interactions energy: -485.401 where: short stacking energy: -197.703 Base-Backbone interact. energy: -0.220 local terms energy: -242.741325 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -58.936 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -819.103970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.103970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.303970 (E_RNA) where: Base-Base interactions energy: -478.844 where: short stacking energy: -208.168 Base-Backbone interact. energy: -0.585 local terms energy: -238.874708 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -61.987 Dist. restrs. and SS energy: -100.800 (S_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: 191 Temperature: 1.200000 Total energy: -680.721721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.721721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.721721 (E_RNA) where: Base-Base interactions energy: -376.855 where: short stacking energy: -155.604 Base-Backbone interact. energy: 0.551 local terms energy: -205.418023 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -567.493581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.493581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.693581 (E_RNA) where: Base-Base interactions energy: -319.864 where: short stacking energy: -126.762 Base-Backbone interact. energy: 0.670 local terms energy: -147.499681 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -600.984991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.984991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.584991 (E_RNA) where: Base-Base interactions energy: -311.527 where: short stacking energy: -130.421 Base-Backbone interact. energy: -0.749 local terms energy: -193.309258 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -545.414915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.414915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.014915 (E_RNA) where: Base-Base interactions energy: -293.694 where: short stacking energy: -131.221 Base-Backbone interact. energy: -0.998 local terms energy: -155.322917 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -938.960202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.960202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.960202 (E_RNA) where: Base-Base interactions energy: -560.835 where: short stacking energy: -249.073 Base-Backbone interact. energy: -0.036 local terms energy: -279.089549 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -78.687 Dist. restrs. and SS energy: -99.000 (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: 192 Temperature: 0.950000 Total energy: -916.173343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.173343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.973343 (E_RNA) where: Base-Base interactions energy: -555.599 where: short stacking energy: -238.666 Base-Backbone interact. energy: -0.872 local terms energy: -262.502401 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -79.019 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -893.495003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.495003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.695003 (E_RNA) where: Base-Base interactions energy: -541.743 where: short stacking energy: -221.632 Base-Backbone interact. energy: -0.117 local terms energy: -250.834987 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -68.244 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -879.306907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.306907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.306907 (E_RNA) where: Base-Base interactions energy: -533.072 where: short stacking energy: -228.697 Base-Backbone interact. energy: 0.697 local terms energy: -247.931363 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -82.281 Dist. restrs. and SS energy: -99.000 (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: 192 Temperature: 1.100000 Total energy: -843.974168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.974168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.174168 (E_RNA) where: Base-Base interactions energy: -503.256 where: short stacking energy: -209.418 Base-Backbone interact. energy: -0.281 local terms energy: -239.636647 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -65.478 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -798.465389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.465389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.465389 (E_RNA) where: Base-Base interactions energy: -452.174 where: short stacking energy: -201.563 Base-Backbone interact. energy: -0.936 local terms energy: -246.355167 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -61.661 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -667.249387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.249387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.449387 (E_RNA) where: Base-Base interactions energy: -361.083 where: short stacking energy: -148.235 Base-Backbone interact. energy: -3.085 local terms energy: -211.281700 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -623.081283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.081283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.281283 (E_RNA) where: Base-Base interactions energy: -332.586 where: short stacking energy: -133.465 Base-Backbone interact. energy: 1.557 local terms energy: -200.251901 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -587.646953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.646953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.846953 (E_RNA) where: Base-Base interactions energy: -301.071 where: short stacking energy: -112.632 Base-Backbone interact. energy: 0.996 local terms energy: -186.771146 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -593.670668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.670668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.870668 (E_RNA) where: Base-Base interactions energy: -308.383 where: short stacking energy: -128.077 Base-Backbone interact. energy: -1.025 local terms energy: -192.462919 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: -91.800 (S_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: -931.390493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.390493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.390493 (E_RNA) where: Base-Base interactions energy: -570.098 where: short stacking energy: -248.963 Base-Backbone interact. energy: -0.728 local terms energy: -261.564749 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -77.973 Dist. restrs. and SS energy: -99.000 (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: 193 Temperature: 0.950000 Total energy: -917.781802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.781802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.981802 (E_RNA) where: Base-Base interactions energy: -545.215 where: short stacking energy: -242.921 Base-Backbone interact. energy: 3.182 local terms energy: -274.948666 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -84.049 Dist. restrs. and SS energy: -100.800 (S_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: 193 Temperature: 1.000000 Total energy: -921.063596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.063596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.263596 (E_RNA) where: Base-Base interactions energy: -556.385 where: short stacking energy: -237.069 Base-Backbone interact. energy: -0.184 local terms energy: -263.694063 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -81.137 Dist. restrs. and SS energy: -100.800 (S_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: 193 Temperature: 1.050000 Total energy: -880.413183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.413183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.213183 (E_RNA) where: Base-Base interactions energy: -537.802 where: short stacking energy: -232.055 Base-Backbone interact. energy: -0.045 local terms energy: -245.366102 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -72.420 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -828.375256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.375256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.575256 (E_RNA) where: Base-Base interactions energy: -492.395 where: short stacking energy: -214.952 Base-Backbone interact. energy: -1.045 local terms energy: -234.135403 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -65.775 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -813.182517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.182517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.382517 (E_RNA) where: Base-Base interactions energy: -489.904 where: short stacking energy: -206.066 Base-Backbone interact. energy: -1.018 local terms energy: -221.460841 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -61.614 Dist. restrs. and SS energy: -100.800 (S_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: 193 Temperature: 1.200000 Total energy: -690.218456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.218456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.418456 (E_RNA) where: Base-Base interactions energy: -399.070 where: short stacking energy: -176.994 Base-Backbone interact. energy: -0.934 local terms energy: -189.414185 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -604.012858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.012858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.612858 (E_RNA) where: Base-Base interactions energy: -333.016 where: short stacking energy: -138.343 Base-Backbone interact. energy: -0.402 local terms energy: -175.194843 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -606.543521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.543521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.543521 (E_RNA) where: Base-Base interactions energy: -330.653 where: short stacking energy: -131.162 Base-Backbone interact. energy: 1.610 local terms energy: -178.500434 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -559.825657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.825657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.825657 (E_RNA) where: Base-Base interactions energy: -297.945 where: short stacking energy: -126.324 Base-Backbone interact. energy: 4.690 local terms energy: -167.570665 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: -99.000 (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: 194 Temperature: 0.900000 Total energy: -936.537621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.537621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.137621 (E_RNA) where: Base-Base interactions energy: -568.185 where: short stacking energy: -249.090 Base-Backbone interact. energy: -0.758 local terms energy: -272.194995 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -80.692 Dist. restrs. and SS energy: -95.400 (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: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -923.498785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.498785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.498785 (E_RNA) where: Base-Base interactions energy: -558.313 where: short stacking energy: -234.270 Base-Backbone interact. energy: -0.163 local terms energy: -266.021960 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -75.552 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -906.274065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.274065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.274065 (E_RNA) where: Base-Base interactions energy: -543.577 where: short stacking energy: -225.987 Base-Backbone interact. energy: -0.288 local terms energy: -263.408237 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -75.673 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -881.372613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.372613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.372613 (E_RNA) where: Base-Base interactions energy: -540.899 where: short stacking energy: -226.033 Base-Backbone interact. energy: -0.028 local terms energy: -241.444919 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -78.346 Dist. restrs. and SS energy: -99.000 (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: 194 Temperature: 1.100000 Total energy: -851.015703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.015703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.815703 (E_RNA) where: Base-Base interactions energy: -491.809 where: short stacking energy: -209.493 Base-Backbone interact. energy: -0.196 local terms energy: -261.810787 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -78.531 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -795.424137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.424137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.424137 (E_RNA) where: Base-Base interactions energy: -466.974 where: short stacking energy: -199.268 Base-Backbone interact. energy: 0.039 local terms energy: -229.489826 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -62.110 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -650.565524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.565524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165524 (E_RNA) where: Base-Base interactions energy: -352.343 where: short stacking energy: -157.865 Base-Backbone interact. energy: 0.063 local terms energy: -202.885730 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -601.343856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.343856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.143856 (E_RNA) where: Base-Base interactions energy: -338.129 where: short stacking energy: -139.567 Base-Backbone interact. energy: 0.073 local terms energy: -166.088104 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: -97.200 (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: 194 Temperature: 1.300000 Total energy: -609.554302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.554302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.554302 (E_RNA) where: Base-Base interactions energy: -326.191 where: short stacking energy: -131.410 Base-Backbone interact. energy: -0.339 local terms energy: -184.024781 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -562.431750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.431750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.231750 (E_RNA) where: Base-Base interactions energy: -298.529 where: short stacking energy: -134.946 Base-Backbone interact. energy: -0.493 local terms energy: -166.209821 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -932.189475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.189475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.389475 (E_RNA) where: Base-Base interactions energy: -560.588 where: short stacking energy: -243.033 Base-Backbone interact. energy: -0.343 local terms energy: -270.459000 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -77.833 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -914.227135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.227135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.427135 (E_RNA) where: Base-Base interactions energy: -551.314 where: short stacking energy: -230.189 Base-Backbone interact. energy: -0.095 local terms energy: -262.018333 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -70.743 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -896.204754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.204754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.404754 (E_RNA) where: Base-Base interactions energy: -535.410 where: short stacking energy: -235.350 Base-Backbone interact. energy: -0.104 local terms energy: -259.890205 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -76.469 Dist. restrs. and SS energy: -100.800 (S_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: 195 Temperature: 1.050000 Total energy: -903.273480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.273480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.273480 (E_RNA) where: Base-Base interactions energy: -550.714 where: short stacking energy: -242.019 Base-Backbone interact. energy: -0.381 local terms energy: -253.178516 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -80.758 Dist. restrs. and SS energy: -99.000 (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: 195 Temperature: 1.100000 Total energy: -799.955274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.955274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.155274 (E_RNA) where: Base-Base interactions energy: -468.633 where: short stacking energy: -189.915 Base-Backbone interact. energy: 2.311 local terms energy: -232.833099 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -57.663 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -820.866951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.866951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.066951 (E_RNA) where: Base-Base interactions energy: -489.233 where: short stacking energy: -206.041 Base-Backbone interact. energy: -0.711 local terms energy: -230.123141 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -71.843 Dist. restrs. and SS energy: -100.800 (S_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: 195 Temperature: 1.200000 Total energy: -657.752895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.752895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.552895 (E_RNA) where: Base-Base interactions energy: -367.966 where: short stacking energy: -169.208 Base-Backbone interact. energy: -1.661 local terms energy: -190.925978 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -686.449792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.449792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.649792 (E_RNA) where: Base-Base interactions energy: -408.236 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.323 local terms energy: -186.091242 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -600.579870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.579870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.379870 (E_RNA) where: Base-Base interactions energy: -323.038 where: short stacking energy: -135.629 Base-Backbone interact. energy: 0.932 local terms energy: -181.274043 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -549.910700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.910700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.110700 (E_RNA) where: Base-Base interactions energy: -281.938 where: short stacking energy: -111.118 Base-Backbone interact. energy: -0.127 local terms energy: -167.045385 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -19.725 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -930.932930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.932930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.132930 (E_RNA) where: Base-Base interactions energy: -560.873 where: short stacking energy: -227.339 Base-Backbone interact. energy: -0.109 local terms energy: -269.151366 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -74.552 Dist. restrs. and SS energy: -100.800 (S_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: 196 Temperature: 0.950000 Total energy: -931.889187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.889187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.089187 (E_RNA) where: Base-Base interactions energy: -558.977 where: short stacking energy: -246.681 Base-Backbone interact. energy: 0.584 local terms energy: -272.696305 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -79.358 Dist. restrs. and SS energy: -100.800 (S_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: 196 Temperature: 1.000000 Total energy: -895.612807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.612807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.812807 (E_RNA) where: Base-Base interactions energy: -541.825 where: short stacking energy: -240.516 Base-Backbone interact. energy: -0.698 local terms energy: -252.290124 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -76.222 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -886.618127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.618127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.618127 (E_RNA) where: Base-Base interactions energy: -543.467 where: short stacking energy: -232.990 Base-Backbone interact. energy: -0.141 local terms energy: -244.010700 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -71.531 Dist. restrs. and SS energy: -99.000 (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: 196 Temperature: 1.100000 Total energy: -857.011004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.011004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.811004 (E_RNA) where: Base-Base interactions energy: -518.224 where: short stacking energy: -232.450 Base-Backbone interact. energy: -0.064 local terms energy: -241.523096 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -74.243 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -842.127517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.127517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.927517 (E_RNA) where: Base-Base interactions energy: -502.854 where: short stacking energy: -215.742 Base-Backbone interact. energy: 2.300 local terms energy: -244.373927 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -73.227 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -652.301761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.301761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.501761 (E_RNA) where: Base-Base interactions energy: -354.253 where: short stacking energy: -143.478 Base-Backbone interact. energy: -1.063 local terms energy: -196.185329 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -655.962831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.962831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.562831 (E_RNA) where: Base-Base interactions energy: -365.379 where: short stacking energy: -166.934 Base-Backbone interact. energy: 0.408 local terms energy: -195.591406 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: -95.400 (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: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -597.959895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.959895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.759895 (E_RNA) where: Base-Base interactions energy: -317.298 where: short stacking energy: -134.791 Base-Backbone interact. energy: -0.969 local terms energy: -182.493136 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -533.427456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.427456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.627456 (E_RNA) where: Base-Base interactions energy: -278.871 where: short stacking energy: -102.265 Base-Backbone interact. energy: -1.775 local terms energy: -151.981501 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -938.066349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.066349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.066349 (E_RNA) where: Base-Base interactions energy: -566.564 where: short stacking energy: -240.807 Base-Backbone interact. energy: 0.148 local terms energy: -272.650571 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -74.900 Dist. restrs. and SS energy: -99.000 (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: 197 Temperature: 0.950000 Total energy: -936.615618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.615618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.815618 (E_RNA) where: Base-Base interactions energy: -560.935 where: short stacking energy: -235.048 Base-Backbone interact. energy: -0.520 local terms energy: -274.361266 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -79.133 Dist. restrs. and SS energy: -100.800 (S_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: 197 Temperature: 1.000000 Total energy: -909.021594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.021594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.221594 (E_RNA) where: Base-Base interactions energy: -539.385 where: short stacking energy: -245.663 Base-Backbone interact. energy: -0.051 local terms energy: -268.785589 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -80.439 Dist. restrs. and SS energy: -100.800 (S_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: 197 Temperature: 1.050000 Total energy: -877.218046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.218046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.418046 (E_RNA) where: Base-Base interactions energy: -530.880 where: short stacking energy: -231.177 Base-Backbone interact. energy: -0.153 local terms energy: -245.385528 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -69.195 Dist. restrs. and SS energy: -100.800 (S_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: 197 Temperature: 1.100000 Total energy: -876.439234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.439234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.239234 (E_RNA) where: Base-Base interactions energy: -534.018 where: short stacking energy: -242.626 Base-Backbone interact. energy: -0.200 local terms energy: -245.020675 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -72.533 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -825.555335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.555335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.755335 (E_RNA) where: Base-Base interactions energy: -490.485 where: short stacking energy: -210.637 Base-Backbone interact. energy: -0.138 local terms energy: -234.132173 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -69.616 Dist. restrs. and SS energy: -100.800 (S_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: 197 Temperature: 1.200000 Total energy: -671.423482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.423482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.023482 (E_RNA) where: Base-Base interactions energy: -352.579 where: short stacking energy: -166.745 Base-Backbone interact. energy: 0.425 local terms energy: -223.869071 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -610.914663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.914663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.514663 (E_RNA) where: Base-Base interactions energy: -333.004 where: short stacking energy: -145.869 Base-Backbone interact. energy: -0.594 local terms energy: -181.916809 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -610.323807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.323807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.723807 (E_RNA) where: Base-Base interactions energy: -351.883 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.110 local terms energy: -164.731219 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -554.013075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.013075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.413075 (E_RNA) where: Base-Base interactions energy: -299.109 where: short stacking energy: -122.187 Base-Backbone interact. energy: -1.162 local terms energy: -160.141495 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -936.605103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.605103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.605103 (E_RNA) where: Base-Base interactions energy: -564.695 where: short stacking energy: -240.573 Base-Backbone interact. energy: 1.790 local terms energy: -274.699568 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -80.743 Dist. restrs. and SS energy: -99.000 (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: 198 Temperature: 0.950000 Total energy: -921.606842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.606842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.606842 (E_RNA) where: Base-Base interactions energy: -551.205 where: short stacking energy: -236.063 Base-Backbone interact. energy: -0.593 local terms energy: -270.809108 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -82.122 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -887.590100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.590100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.390100 (E_RNA) where: Base-Base interactions energy: -524.223 where: short stacking energy: -225.398 Base-Backbone interact. energy: -0.393 local terms energy: -265.774084 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -77.240 Dist. restrs. and SS energy: -97.200 (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: 198 Temperature: 1.050000 Total energy: -863.308725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.308725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.308725 (E_RNA) where: Base-Base interactions energy: -519.278 where: short stacking energy: -226.984 Base-Backbone interact. energy: -0.228 local terms energy: -244.803715 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -69.113 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -861.662394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.662394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.862394 (E_RNA) where: Base-Base interactions energy: -508.559 where: short stacking energy: -213.208 Base-Backbone interact. energy: 0.355 local terms energy: -252.657947 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -71.531 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -837.965512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.965512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.165512 (E_RNA) where: Base-Base interactions energy: -502.019 where: short stacking energy: -207.378 Base-Backbone interact. energy: -0.571 local terms energy: -234.575555 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -67.034 Dist. restrs. and SS energy: -100.800 (S_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: 198 Temperature: 1.200000 Total energy: -695.903937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.903937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.303937 (E_RNA) where: Base-Base interactions energy: -389.211 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.223 local terms energy: -212.870106 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -58.500 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -586.283226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.283226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.683226 (E_RNA) where: Base-Base interactions energy: -308.354 where: short stacking energy: -144.065 Base-Backbone interact. energy: -0.862 local terms energy: -183.466630 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -627.755311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.755311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.955311 (E_RNA) where: Base-Base interactions energy: -338.055 where: short stacking energy: -152.995 Base-Backbone interact. energy: 3.550 local terms energy: -192.450017 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -559.444107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.444107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.644107 (E_RNA) where: Base-Base interactions energy: -303.714 where: short stacking energy: -124.892 Base-Backbone interact. energy: -0.673 local terms energy: -154.256930 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -932.820840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.820840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.020840 (E_RNA) where: Base-Base interactions energy: -569.699 where: short stacking energy: -241.315 Base-Backbone interact. energy: -0.185 local terms energy: -262.137159 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -77.138 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -912.867742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.867742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.067742 (E_RNA) where: Base-Base interactions energy: -557.374 where: short stacking energy: -248.714 Base-Backbone interact. energy: -0.016 local terms energy: -254.677386 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -76.786 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -905.828701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.828701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.828701 (E_RNA) where: Base-Base interactions energy: -538.065 where: short stacking energy: -223.392 Base-Backbone interact. energy: -0.076 local terms energy: -268.687545 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -79.927 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -898.757830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.757830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.957830 (E_RNA) where: Base-Base interactions energy: -545.368 where: short stacking energy: -234.763 Base-Backbone interact. energy: -0.749 local terms energy: -251.840539 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -71.760 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -854.991973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.991973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.991973 (E_RNA) where: Base-Base interactions energy: -508.558 where: short stacking energy: -225.362 Base-Backbone interact. energy: -0.190 local terms energy: -247.243730 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -73.449 Dist. restrs. and SS energy: -99.000 (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: 199 Temperature: 1.150000 Total energy: -842.653671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.653671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.253671 (E_RNA) where: Base-Base interactions energy: -501.434 where: short stacking energy: -219.483 Base-Backbone interact. energy: -0.205 local terms energy: -245.614542 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -73.633 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -700.814147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.814147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.614147 (E_RNA) where: Base-Base interactions energy: -399.833 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.242 local terms energy: -203.539335 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -667.024716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.024716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.024716 (E_RNA) where: Base-Base interactions energy: -368.523 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.030 local terms energy: -199.472295 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: -99.000 (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: 199 Temperature: 1.300000 Total energy: -556.027641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.027641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.827641 (E_RNA) where: Base-Base interactions energy: -285.166 where: short stacking energy: -108.452 Base-Backbone interact. energy: 1.936 local terms energy: -175.597755 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -555.086924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.086924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.286924 (E_RNA) where: Base-Base interactions energy: -297.772 where: short stacking energy: -121.602 Base-Backbone interact. energy: -0.182 local terms energy: -156.332858 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -931.848674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.848674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.048674 (E_RNA) where: Base-Base interactions energy: -555.656 where: short stacking energy: -244.098 Base-Backbone interact. energy: -0.040 local terms energy: -275.353089 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -78.817 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -922.586936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.586936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.786936 (E_RNA) where: Base-Base interactions energy: -550.521 where: short stacking energy: -246.233 Base-Backbone interact. energy: -0.346 local terms energy: -270.919971 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -82.680 Dist. restrs. and SS energy: -100.800 (S_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: 200 Temperature: 1.000000 Total energy: -898.418478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.418478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.618478 (E_RNA) where: Base-Base interactions energy: -534.669 where: short stacking energy: -226.109 Base-Backbone interact. energy: -0.528 local terms energy: -262.421746 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -79.652 Dist. restrs. and SS energy: -100.800 (S_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: 200 Temperature: 1.050000 Total energy: -855.663491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.663491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.863491 (E_RNA) where: Base-Base interactions energy: -514.312 where: short stacking energy: -216.665 Base-Backbone interact. energy: -0.196 local terms energy: -240.355211 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -73.077 Dist. restrs. and SS energy: -100.800 (S_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: 200 Temperature: 1.100000 Total energy: -878.073251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.073251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.673251 (E_RNA) where: Base-Base interactions energy: -520.623 where: short stacking energy: -226.126 Base-Backbone interact. energy: 0.925 local terms energy: -262.975389 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -78.473 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -846.063627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.063627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.063627 (E_RNA) where: Base-Base interactions energy: -503.478 where: short stacking energy: -221.821 Base-Backbone interact. energy: -0.928 local terms energy: -242.657163 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -72.047 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -692.519284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.519284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119284 (E_RNA) where: Base-Base interactions energy: -393.649 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.442 local terms energy: -203.027846 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -729.075547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.075547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.875547 (E_RNA) where: Base-Base interactions energy: -423.785 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.499 local terms energy: -207.591824 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -585.418797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.418797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.218797 (E_RNA) where: Base-Base interactions energy: -302.312 where: short stacking energy: -131.786 Base-Backbone interact. energy: -0.812 local terms energy: -185.094890 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -539.698895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.698895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.898895 (E_RNA) where: Base-Base interactions energy: -283.831 where: short stacking energy: -107.688 Base-Backbone interact. energy: 0.151 local terms energy: -155.218462 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -934.179843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.179843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.379843 (E_RNA) where: Base-Base interactions energy: -576.322 where: short stacking energy: -249.472 Base-Backbone interact. energy: 2.020 local terms energy: -259.078251 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -58.582 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -76.186 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -928.084152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.084152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.284152 (E_RNA) where: Base-Base interactions energy: -553.862 where: short stacking energy: -239.742 Base-Backbone interact. energy: -0.619 local terms energy: -272.802402 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -45.283 tors. eta vs tors. theta energy: -80.029 Dist. restrs. and SS energy: -100.800 (S_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: 201 Temperature: 1.000000 Total energy: -905.948026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.948026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.148026 (E_RNA) where: Base-Base interactions energy: -552.870 where: short stacking energy: -232.981 Base-Backbone interact. energy: -0.247 local terms energy: -252.030582 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -77.019 Dist. restrs. and SS energy: -100.800 (S_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: 201 Temperature: 1.050000 Total energy: -858.713709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.713709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.913709 (E_RNA) where: Base-Base interactions energy: -496.838 where: short stacking energy: -226.177 Base-Backbone interact. energy: -1.077 local terms energy: -259.998669 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -76.248 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -785.911533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.911533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.911533 (E_RNA) where: Base-Base interactions energy: -461.960 where: short stacking energy: -202.233 Base-Backbone interact. energy: -1.740 local terms energy: -223.211389 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -57.798 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -849.863326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.863326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.863326 (E_RNA) where: Base-Base interactions energy: -507.826 where: short stacking energy: -220.700 Base-Backbone interact. energy: -0.347 local terms energy: -242.689869 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -68.693 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -710.190685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.190685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.390685 (E_RNA) where: Base-Base interactions energy: -395.566 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.631 local terms energy: -213.193853 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -724.148733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.148733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.148733 (E_RNA) where: Base-Base interactions energy: -411.986 where: short stacking energy: -172.136 Base-Backbone interact. energy: -1.237 local terms energy: -211.926067 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -606.549143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.549143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.549143 (E_RNA) where: Base-Base interactions energy: -325.293 where: short stacking energy: -144.621 Base-Backbone interact. energy: -0.402 local terms energy: -181.853506 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: -99.000 (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: 201 Temperature: 1.350000 Total energy: -552.052148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.052148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.252148 (E_RNA) where: Base-Base interactions energy: -288.689 where: short stacking energy: -126.246 Base-Backbone interact. energy: 1.501 local terms energy: -164.065019 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -927.076253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.076253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.276253 (E_RNA) where: Base-Base interactions energy: -561.080 where: short stacking energy: -237.326 Base-Backbone interact. energy: 0.532 local terms energy: -265.727947 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -81.223 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -930.009072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.009072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.209072 (E_RNA) where: Base-Base interactions energy: -561.862 where: short stacking energy: -240.044 Base-Backbone interact. energy: -0.939 local terms energy: -266.408289 where: bonds (distance) C4'-P energy: -53.212 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -76.768 Dist. restrs. and SS energy: -100.800 (S_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: 202 Temperature: 1.000000 Total energy: -886.678038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.678038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.878038 (E_RNA) where: Base-Base interactions energy: -521.957 where: short stacking energy: -224.533 Base-Backbone interact. energy: -0.381 local terms energy: -263.539811 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -74.561 Dist. restrs. and SS energy: -100.800 (S_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: 202 Temperature: 1.050000 Total energy: -836.900954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.900954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.100954 (E_RNA) where: Base-Base interactions energy: -484.023 where: short stacking energy: -197.667 Base-Backbone interact. energy: -0.543 local terms energy: -251.534710 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -61.161 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -867.309339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.309339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.509339 (E_RNA) where: Base-Base interactions energy: -531.685 where: short stacking energy: -225.846 Base-Backbone interact. energy: -0.315 local terms energy: -234.509023 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -69.332 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -753.134333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.134333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.134333 (E_RNA) where: Base-Base interactions energy: -450.163 where: short stacking energy: -192.699 Base-Backbone interact. energy: -0.259 local terms energy: -203.711885 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -53.400 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -772.293832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.293832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.093832 (E_RNA) where: Base-Base interactions energy: -450.522 where: short stacking energy: -208.960 Base-Backbone interact. energy: 0.948 local terms energy: -225.519989 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -66.039 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -637.243335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.243335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.443335 (E_RNA) where: Base-Base interactions energy: -350.418 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.837 local terms energy: -185.187651 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -590.297936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.297936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.297936 (E_RNA) where: Base-Base interactions energy: -314.925 where: short stacking energy: -115.565 Base-Backbone interact. energy: -1.107 local terms energy: -175.265973 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -592.376061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.376061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.376061 (E_RNA) where: Base-Base interactions energy: -308.520 where: short stacking energy: -126.261 Base-Backbone interact. energy: 0.085 local terms energy: -184.940852 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -937.444848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.444848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.644848 (E_RNA) where: Base-Base interactions energy: -564.322 where: short stacking energy: -242.563 Base-Backbone interact. energy: -0.112 local terms energy: -272.211303 where: bonds (distance) C4'-P energy: -53.457 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -78.095 Dist. restrs. and SS energy: -100.800 (S_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: 203 Temperature: 0.950000 Total energy: -913.247205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.247205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.447205 (E_RNA) where: Base-Base interactions energy: -541.649 where: short stacking energy: -245.914 Base-Backbone interact. energy: -0.372 local terms energy: -270.426542 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -79.880 Dist. restrs. and SS energy: -100.800 (S_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: 203 Temperature: 1.000000 Total energy: -888.795740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.795740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.995740 (E_RNA) where: Base-Base interactions energy: -535.890 where: short stacking energy: -226.079 Base-Backbone interact. energy: 0.212 local terms energy: -252.317356 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -72.143 Dist. restrs. and SS energy: -100.800 (S_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: -898.489951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.489951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.689951 (E_RNA) where: Base-Base interactions energy: -544.228 where: short stacking energy: -232.203 Base-Backbone interact. energy: -1.305 local terms energy: -252.156277 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -77.709 Dist. restrs. and SS energy: -100.800 (S_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: 203 Temperature: 1.100000 Total energy: -800.667192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.667192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.867192 (E_RNA) where: Base-Base interactions energy: -452.867 where: short stacking energy: -191.558 Base-Backbone interact. energy: -1.725 local terms energy: -245.275224 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -766.866640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.866640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.066640 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -191.969 Base-Backbone interact. energy: -0.409 local terms energy: -225.764069 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -57.865 Dist. restrs. and SS energy: -100.800 (S_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: -731.094504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.094504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.294504 (E_RNA) where: Base-Base interactions energy: -411.057 where: short stacking energy: -177.438 Base-Backbone interact. energy: 0.016 local terms energy: -219.254277 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -57.738 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -690.348910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.348910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.348910 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -177.860 Base-Backbone interact. energy: -0.252 local terms energy: -208.392599 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -52.610 Dist. restrs. and SS energy: -99.000 (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: 203 Temperature: 1.300000 Total energy: -580.235155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.235155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.435155 (E_RNA) where: Base-Base interactions energy: -299.685 where: short stacking energy: -129.123 Base-Backbone interact. energy: -0.820 local terms energy: -178.930497 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -603.197208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.197208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.797208 (E_RNA) where: Base-Base interactions energy: -317.521 where: short stacking energy: -136.071 Base-Backbone interact. energy: 0.528 local terms energy: -190.804354 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -928.774513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.774513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.574513 (E_RNA) where: Base-Base interactions energy: -558.084 where: short stacking energy: -243.741 Base-Backbone interact. energy: -0.184 local terms energy: -273.307268 where: bonds (distance) C4'-P energy: -54.291 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -82.224 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -928.654379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.654379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.854379 (E_RNA) where: Base-Base interactions energy: -554.364 where: short stacking energy: -245.124 Base-Backbone interact. energy: -0.089 local terms energy: -273.400550 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -83.067 Dist. restrs. and SS energy: -100.800 (S_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: 204 Temperature: 1.000000 Total energy: -894.308052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.308052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.308052 (E_RNA) where: Base-Base interactions energy: -547.666 where: short stacking energy: -224.741 Base-Backbone interact. energy: 3.822 local terms energy: -251.464353 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -69.977 Dist. restrs. and SS energy: -99.000 (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: 204 Temperature: 1.050000 Total energy: -890.649201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.649201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.849201 (E_RNA) where: Base-Base interactions energy: -536.573 where: short stacking energy: -237.248 Base-Backbone interact. energy: -0.132 local terms energy: -253.144757 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -77.747 Dist. restrs. and SS energy: -100.800 (S_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: 204 Temperature: 1.100000 Total energy: -815.016994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.016994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.616994 (E_RNA) where: Base-Base interactions energy: -486.142 where: short stacking energy: -205.550 Base-Backbone interact. energy: -0.352 local terms energy: -233.123591 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -60.994 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -794.458207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.458207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.258207 (E_RNA) where: Base-Base interactions energy: -479.194 where: short stacking energy: -199.837 Base-Backbone interact. energy: -0.708 local terms energy: -217.355992 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -63.602 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -728.254290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.254290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.454290 (E_RNA) where: Base-Base interactions energy: -411.257 where: short stacking energy: -180.233 Base-Backbone interact. energy: -1.779 local terms energy: -214.418317 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -670.160675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.160675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.160675 (E_RNA) where: Base-Base interactions energy: -378.521 where: short stacking energy: -168.592 Base-Backbone interact. energy: -1.003 local terms energy: -191.636317 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -609.484583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.484583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.484583 (E_RNA) where: Base-Base interactions energy: -332.947 where: short stacking energy: -129.817 Base-Backbone interact. energy: -0.691 local terms energy: -176.845768 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: -99.000 (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: 204 Temperature: 1.350000 Total energy: -584.580287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.580287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.580287 (E_RNA) where: Base-Base interactions energy: -308.523 where: short stacking energy: -141.042 Base-Backbone interact. energy: 0.060 local terms energy: -177.117184 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -931.045519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.045519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.245519 (E_RNA) where: Base-Base interactions energy: -568.389 where: short stacking energy: -254.793 Base-Backbone interact. energy: -0.008 local terms energy: -261.848931 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -82.096 Dist. restrs. and SS energy: -100.800 (S_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: 205 Temperature: 0.950000 Total energy: -906.601528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.601528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.401528 (E_RNA) where: Base-Base interactions energy: -554.799 where: short stacking energy: -236.884 Base-Backbone interact. energy: -1.455 local terms energy: -253.147867 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -76.430 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -882.179811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.179811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.779811 (E_RNA) where: Base-Base interactions energy: -525.203 where: short stacking energy: -226.730 Base-Backbone interact. energy: -0.222 local terms energy: -261.354081 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -74.570 Dist. restrs. and SS energy: -95.400 (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: 205 Temperature: 1.050000 Total energy: -887.767566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.767566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.767566 (E_RNA) where: Base-Base interactions energy: -537.333 where: short stacking energy: -241.162 Base-Backbone interact. energy: 0.152 local terms energy: -251.585879 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -76.179 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -815.241243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.241243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.841243 (E_RNA) where: Base-Base interactions energy: -477.733 where: short stacking energy: -204.358 Base-Backbone interact. energy: -0.427 local terms energy: -241.681646 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -67.917 Dist. restrs. and SS energy: -95.400 (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: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -757.538067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.538067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.738067 (E_RNA) where: Base-Base interactions energy: -456.013 where: short stacking energy: -189.450 Base-Backbone interact. energy: -0.821 local terms energy: -199.904101 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: -100.800 (S_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: 205 Temperature: 1.200000 Total energy: -831.074080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.074080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.274080 (E_RNA) where: Base-Base interactions energy: -513.394 where: short stacking energy: -217.478 Base-Backbone interact. energy: -0.151 local terms energy: -216.728789 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -70.459 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -655.479013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.479013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.279013 (E_RNA) where: Base-Base interactions energy: -389.964 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.723 local terms energy: -167.591484 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -602.753845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.753845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.953845 (E_RNA) where: Base-Base interactions energy: -315.299 where: short stacking energy: -132.723 Base-Backbone interact. energy: -0.275 local terms energy: -186.380353 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -575.887941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.887941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.687941 (E_RNA) where: Base-Base interactions energy: -288.137 where: short stacking energy: -112.345 Base-Backbone interact. energy: -0.251 local terms energy: -190.300018 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -924.489621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.489621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.689621 (E_RNA) where: Base-Base interactions energy: -563.558 where: short stacking energy: -245.061 Base-Backbone interact. energy: -0.230 local terms energy: -259.901565 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -78.275 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -902.391111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.391111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.391111 (E_RNA) where: Base-Base interactions energy: -542.185 where: short stacking energy: -240.217 Base-Backbone interact. energy: -0.109 local terms energy: -261.098037 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -79.198 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -902.319438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.319438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.519438 (E_RNA) where: Base-Base interactions energy: -542.547 where: short stacking energy: -230.484 Base-Backbone interact. energy: -0.243 local terms energy: -258.729317 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -52.842 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -75.301 Dist. restrs. and SS energy: -100.800 (S_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: 206 Temperature: 1.050000 Total energy: -874.344863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.344863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.544863 (E_RNA) where: Base-Base interactions energy: -535.249 where: short stacking energy: -230.315 Base-Backbone interact. energy: 0.587 local terms energy: -238.882203 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -73.028 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -772.183795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.183795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.183795 (E_RNA) where: Base-Base interactions energy: -461.465 where: short stacking energy: -186.662 Base-Backbone interact. energy: -0.619 local terms energy: -211.100230 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -58.848 Dist. restrs. and SS energy: -99.000 (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: 206 Temperature: 1.150000 Total energy: -799.889311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.889311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.889311 (E_RNA) where: Base-Base interactions energy: -478.541 where: short stacking energy: -202.344 Base-Backbone interact. energy: -0.255 local terms energy: -222.092392 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -56.763 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -820.922010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.922010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.522010 (E_RNA) where: Base-Base interactions energy: -493.167 where: short stacking energy: -203.417 Base-Backbone interact. energy: 0.241 local terms energy: -232.596618 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -75.508 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -643.218267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.218267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.018267 (E_RNA) where: Base-Base interactions energy: -347.405 where: short stacking energy: -152.965 Base-Backbone interact. energy: -0.781 local terms energy: -197.832758 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -603.956705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.956705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.756705 (E_RNA) where: Base-Base interactions energy: -312.839 where: short stacking energy: -124.516 Base-Backbone interact. energy: -0.469 local terms energy: -193.448791 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -577.644581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.644581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.444581 (E_RNA) where: Base-Base interactions energy: -316.316 where: short stacking energy: -132.103 Base-Backbone interact. energy: -0.198 local terms energy: -163.930562 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -930.300217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.300217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.300217 (E_RNA) where: Base-Base interactions energy: -557.006 where: short stacking energy: -241.270 Base-Backbone interact. energy: -0.149 local terms energy: -274.145735 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -80.399 Dist. restrs. and SS energy: -99.000 (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: 207 Temperature: 0.950000 Total energy: -900.818944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.818944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.818944 (E_RNA) where: Base-Base interactions energy: -543.824 where: short stacking energy: -238.291 Base-Backbone interact. energy: -0.056 local terms energy: -257.939088 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -75.845 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -911.728683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.728683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.728683 (E_RNA) where: Base-Base interactions energy: -544.042 where: short stacking energy: -251.169 Base-Backbone interact. energy: -0.469 local terms energy: -268.217808 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -80.795 Dist. restrs. and SS energy: -99.000 (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: 207 Temperature: 1.050000 Total energy: -888.864458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.864458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.664458 (E_RNA) where: Base-Base interactions energy: -547.923 where: short stacking energy: -212.514 Base-Backbone interact. energy: -0.578 local terms energy: -243.163068 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -66.170 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -791.490111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.490111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.690111 (E_RNA) where: Base-Base interactions energy: -465.781 where: short stacking energy: -209.062 Base-Backbone interact. energy: -0.781 local terms energy: -224.128017 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -62.171 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -785.057930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.057930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.057930 (E_RNA) where: Base-Base interactions energy: -464.460 where: short stacking energy: -184.049 Base-Backbone interact. energy: 0.522 local terms energy: -222.119920 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -54.346 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -781.759367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.759367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.359367 (E_RNA) where: Base-Base interactions energy: -465.333 where: short stacking energy: -195.847 Base-Backbone interact. energy: -0.268 local terms energy: -220.757981 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -63.568 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -656.578736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.578736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.778736 (E_RNA) where: Base-Base interactions energy: -387.850 where: short stacking energy: -169.666 Base-Backbone interact. energy: -1.108 local terms energy: -166.820292 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -648.142537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.142537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.542537 (E_RNA) where: Base-Base interactions energy: -355.809 where: short stacking energy: -134.992 Base-Backbone interact. energy: 2.467 local terms energy: -201.200242 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -582.034473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.034473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.034473 (E_RNA) where: Base-Base interactions energy: -326.693 where: short stacking energy: -123.761 Base-Backbone interact. energy: -2.030 local terms energy: -154.311144 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -937.115130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.115130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.915130 (E_RNA) where: Base-Base interactions energy: -572.152 where: short stacking energy: -245.811 Base-Backbone interact. energy: -0.370 local terms energy: -267.392941 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -77.829 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -907.285753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.285753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.285753 (E_RNA) where: Base-Base interactions energy: -547.569 where: short stacking energy: -247.091 Base-Backbone interact. energy: 0.294 local terms energy: -261.010349 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -81.026 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -895.047851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.047851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.047851 (E_RNA) where: Base-Base interactions energy: -542.762 where: short stacking energy: -249.253 Base-Backbone interact. energy: -0.895 local terms energy: -252.390138 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -80.321 Dist. restrs. and SS energy: -99.000 (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: 208 Temperature: 1.050000 Total energy: -865.996461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.996461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.196461 (E_RNA) where: Base-Base interactions energy: -526.144 where: short stacking energy: -212.310 Base-Backbone interact. energy: -0.352 local terms energy: -238.700088 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -67.002 Dist. restrs. and SS energy: -100.800 (S_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: 208 Temperature: 1.100000 Total energy: -806.598734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.598734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.398734 (E_RNA) where: Base-Base interactions energy: -488.225 where: short stacking energy: -206.692 Base-Backbone interact. energy: -0.230 local terms energy: -220.943597 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -64.570 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -780.499591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.499591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.499591 (E_RNA) where: Base-Base interactions energy: -459.831 where: short stacking energy: -192.007 Base-Backbone interact. energy: -0.841 local terms energy: -220.827806 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -61.152 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -850.482280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.482280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.482280 (E_RNA) where: Base-Base interactions energy: -519.156 where: short stacking energy: -221.076 Base-Backbone interact. energy: -0.127 local terms energy: -232.199230 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -72.800 Dist. restrs. and SS energy: -99.000 (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: 208 Temperature: 1.250000 Total energy: -694.862076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.862076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.462076 (E_RNA) where: Base-Base interactions energy: -387.702 where: short stacking energy: -166.720 Base-Backbone interact. energy: -1.253 local terms energy: -210.506866 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -52.732 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -627.611520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.611520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.411520 (E_RNA) where: Base-Base interactions energy: -339.171 where: short stacking energy: -130.075 Base-Backbone interact. energy: 1.840 local terms energy: -193.080198 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -595.077483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.077483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.877483 (E_RNA) where: Base-Base interactions energy: -316.884 where: short stacking energy: -136.829 Base-Backbone interact. energy: 1.185 local terms energy: -182.179323 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -934.600464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.600464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.800464 (E_RNA) where: Base-Base interactions energy: -555.822 where: short stacking energy: -239.983 Base-Backbone interact. energy: -0.020 local terms energy: -277.957557 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -44.012 tors. eta vs tors. theta energy: -80.525 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -916.813029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.813029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.413029 (E_RNA) where: Base-Base interactions energy: -556.997 where: short stacking energy: -259.008 Base-Backbone interact. energy: -0.445 local terms energy: -263.971491 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -81.088 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -901.867838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.867838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.067838 (E_RNA) where: Base-Base interactions energy: -544.762 where: short stacking energy: -230.179 Base-Backbone interact. energy: -0.484 local terms energy: -255.821168 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -75.683 Dist. restrs. and SS energy: -100.800 (S_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: 209 Temperature: 1.050000 Total energy: -885.400349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.400349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.400349 (E_RNA) where: Base-Base interactions energy: -539.571 where: short stacking energy: -228.660 Base-Backbone interact. energy: -0.255 local terms energy: -246.573973 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -71.948 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -784.478885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.478885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.278885 (E_RNA) where: Base-Base interactions energy: -476.032 where: short stacking energy: -208.789 Base-Backbone interact. energy: -0.043 local terms energy: -211.203208 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -860.745077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.745077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.945077 (E_RNA) where: Base-Base interactions energy: -517.950 where: short stacking energy: -223.894 Base-Backbone interact. energy: -0.183 local terms energy: -241.812372 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -73.463 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -757.354447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.354447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.154447 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -174.252 Base-Backbone interact. energy: -0.278 local terms energy: -227.694368 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -58.063 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -667.678323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.678323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.878323 (E_RNA) where: Base-Base interactions energy: -361.071 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.885 local terms energy: -204.922478 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: -100.800 (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: 209 Temperature: 1.300000 Total energy: -580.285746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.285746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.085746 (E_RNA) where: Base-Base interactions energy: -306.541 where: short stacking energy: -123.125 Base-Backbone interact. energy: -0.067 local terms energy: -176.477294 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -587.899407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.899407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.099407 (E_RNA) where: Base-Base interactions energy: -296.646 where: short stacking energy: -128.398 Base-Backbone interact. energy: 0.260 local terms energy: -190.713407 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: -100.800 (S_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: 210 Temperature: 0.900000 Total energy: -940.287056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.287056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.287056 (E_RNA) where: Base-Base interactions energy: -555.912 where: short stacking energy: -247.095 Base-Backbone interact. energy: -0.711 local terms energy: -284.664382 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -59.815 flat angles P-C4'-P energy: -42.872 tors. eta vs tors. theta energy: -88.472 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -909.044573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.044573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.244573 (E_RNA) where: Base-Base interactions energy: -527.973 where: short stacking energy: -234.213 Base-Backbone interact. energy: -1.376 local terms energy: -278.895161 where: bonds (distance) C4'-P energy: -54.275 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -82.169 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -900.012118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.012118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.212118 (E_RNA) where: Base-Base interactions energy: -535.416 where: short stacking energy: -230.792 Base-Backbone interact. energy: -0.905 local terms energy: -262.890973 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -74.271 Dist. restrs. and SS energy: -100.800 (S_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: 210 Temperature: 1.050000 Total energy: -894.563310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.563310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.763310 (E_RNA) where: Base-Base interactions energy: -545.919 where: short stacking energy: -230.691 Base-Backbone interact. energy: -0.169 local terms energy: -247.674888 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -78.341 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -850.972539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.972539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.972539 (E_RNA) where: Base-Base interactions energy: -510.032 where: short stacking energy: -210.278 Base-Backbone interact. energy: 0.942 local terms energy: -242.882514 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -67.723 Dist. restrs. and SS energy: -99.000 (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: 210 Temperature: 1.150000 Total energy: -808.137838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.137838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.137838 (E_RNA) where: Base-Base interactions energy: -478.088 where: short stacking energy: -198.170 Base-Backbone interact. energy: -0.339 local terms energy: -230.711492 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -65.433 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -785.881574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.881574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.081574 (E_RNA) where: Base-Base interactions energy: -471.706 where: short stacking energy: -186.174 Base-Backbone interact. energy: -0.685 local terms energy: -212.690207 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -56.962 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -662.510792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.510792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.310792 (E_RNA) where: Base-Base interactions energy: -356.890 where: short stacking energy: -151.036 Base-Backbone interact. energy: 0.700 local terms energy: -209.121141 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: -97.200 (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: 210 Temperature: 1.300000 Total energy: -630.796315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.796315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.996315 (E_RNA) where: Base-Base interactions energy: -347.235 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.315 local terms energy: -191.446549 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -560.196362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.196362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.796362 (E_RNA) where: Base-Base interactions energy: -293.486 where: short stacking energy: -129.223 Base-Backbone interact. energy: -0.477 local terms energy: -170.834004 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -937.309365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.309365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.509365 (E_RNA) where: Base-Base interactions energy: -578.398 where: short stacking energy: -240.837 Base-Backbone interact. energy: -0.252 local terms energy: -257.859861 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -77.355 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -905.267511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.267511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.267511 (E_RNA) where: Base-Base interactions energy: -546.223 where: short stacking energy: -232.794 Base-Backbone interact. energy: -0.501 local terms energy: -259.542912 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -73.123 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -890.089331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.089331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.089331 (E_RNA) where: Base-Base interactions energy: -530.804 where: short stacking energy: -219.584 Base-Backbone interact. energy: 0.008 local terms energy: -260.293514 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -76.704 Dist. restrs. and SS energy: -99.000 (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: 211 Temperature: 1.050000 Total energy: -881.106134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.106134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.106134 (E_RNA) where: Base-Base interactions energy: -530.691 where: short stacking energy: -225.865 Base-Backbone interact. energy: -0.394 local terms energy: -251.021435 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -75.849 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -862.331635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.331635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.331635 (E_RNA) where: Base-Base interactions energy: -513.654 where: short stacking energy: -226.564 Base-Backbone interact. energy: -0.031 local terms energy: -249.646997 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -75.646 Dist. restrs. and SS energy: -99.000 (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: 211 Temperature: 1.150000 Total energy: -783.099065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.099065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.899065 (E_RNA) where: Base-Base interactions energy: -460.162 where: short stacking energy: -181.171 Base-Backbone interact. energy: -0.532 local terms energy: -225.205055 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -760.147065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.147065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.347065 (E_RNA) where: Base-Base interactions energy: -449.469 where: short stacking energy: -195.681 Base-Backbone interact. energy: -0.129 local terms energy: -209.748580 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -59.527 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -661.288290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.288290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.088290 (E_RNA) where: Base-Base interactions energy: -351.456 where: short stacking energy: -162.210 Base-Backbone interact. energy: 1.264 local terms energy: -213.896613 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: -97.200 (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: 211 Temperature: 1.300000 Total energy: -590.439639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.439639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.039639 (E_RNA) where: Base-Base interactions energy: -302.198 where: short stacking energy: -131.167 Base-Backbone interact. energy: -0.855 local terms energy: -191.986188 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -600.931750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.931750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.731750 (E_RNA) where: Base-Base interactions energy: -346.922 where: short stacking energy: -133.621 Base-Backbone interact. energy: 1.208 local terms energy: -158.017354 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -944.631907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.631907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.831907 (E_RNA) where: Base-Base interactions energy: -568.207 where: short stacking energy: -258.922 Base-Backbone interact. energy: -0.055 local terms energy: -275.569924 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -85.846 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -918.401436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.401436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.601436 (E_RNA) where: Base-Base interactions energy: -552.683 where: short stacking energy: -243.499 Base-Backbone interact. energy: 0.179 local terms energy: -265.097284 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -84.080 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -908.458356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.458356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.658356 (E_RNA) where: Base-Base interactions energy: -551.896 where: short stacking energy: -227.866 Base-Backbone interact. energy: -0.509 local terms energy: -255.253437 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -74.055 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -853.303083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.303083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.503083 (E_RNA) where: Base-Base interactions energy: -516.693 where: short stacking energy: -220.501 Base-Backbone interact. energy: -0.455 local terms energy: -235.355531 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -65.226 Dist. restrs. and SS energy: -100.800 (S_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: 212 Temperature: 1.100000 Total energy: -879.409281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.409281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.409281 (E_RNA) where: Base-Base interactions energy: -525.932 where: short stacking energy: -231.682 Base-Backbone interact. energy: -0.021 local terms energy: -254.456090 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -79.647 Dist. restrs. and SS energy: -99.000 (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: 212 Temperature: 1.150000 Total energy: -762.672857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.672857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.872857 (E_RNA) where: Base-Base interactions energy: -432.522 where: short stacking energy: -193.766 Base-Backbone interact. energy: -0.315 local terms energy: -229.036162 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -763.440533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.440533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.640533 (E_RNA) where: Base-Base interactions energy: -448.010 where: short stacking energy: -198.289 Base-Backbone interact. energy: -0.274 local terms energy: -214.356340 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -62.406 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -659.194887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.194887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.394887 (E_RNA) where: Base-Base interactions energy: -362.494 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.849 local terms energy: -195.052656 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -605.536364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.536364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.536364 (E_RNA) where: Base-Base interactions energy: -347.146 where: short stacking energy: -143.008 Base-Backbone interact. energy: 0.434 local terms energy: -159.823572 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -568.484858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.484858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.484858 (E_RNA) where: Base-Base interactions energy: -303.205 where: short stacking energy: -116.419 Base-Backbone interact. energy: -2.242 local terms energy: -164.037852 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -930.881614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.881614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.681614 (E_RNA) where: Base-Base interactions energy: -559.462 where: short stacking energy: -253.086 Base-Backbone interact. energy: -0.130 local terms energy: -274.090332 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -78.184 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -919.542741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.542741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.542741 (E_RNA) where: Base-Base interactions energy: -548.213 where: short stacking energy: -227.466 Base-Backbone interact. energy: -1.929 local terms energy: -270.400816 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -73.540 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -906.016648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.016648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.816648 (E_RNA) where: Base-Base interactions energy: -539.148 where: short stacking energy: -224.218 Base-Backbone interact. energy: 0.326 local terms energy: -269.994830 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -76.307 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -915.959361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.959361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.759361 (E_RNA) where: Base-Base interactions energy: -551.199 where: short stacking energy: -245.994 Base-Backbone interact. energy: -1.397 local terms energy: -266.163310 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -84.599 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -845.474968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.474968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.674968 (E_RNA) where: Base-Base interactions energy: -508.188 where: short stacking energy: -207.677 Base-Backbone interact. energy: 0.468 local terms energy: -236.954509 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -69.331 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -840.106963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.106963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.906963 (E_RNA) where: Base-Base interactions energy: -490.800 where: short stacking energy: -203.060 Base-Backbone interact. energy: -0.570 local terms energy: -251.537030 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -68.738 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -801.551163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.551163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.551163 (E_RNA) where: Base-Base interactions energy: -477.077 where: short stacking energy: -191.545 Base-Backbone interact. energy: 0.832 local terms energy: -226.306239 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -55.172 Dist. restrs. and SS energy: -99.000 (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: 213 Temperature: 1.250000 Total energy: -672.424526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.424526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.424526 (E_RNA) where: Base-Base interactions energy: -372.660 where: short stacking energy: -148.321 Base-Backbone interact. energy: 0.458 local terms energy: -201.222074 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -586.267215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.267215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.067215 (E_RNA) where: Base-Base interactions energy: -312.230 where: short stacking energy: -130.323 Base-Backbone interact. energy: -1.073 local terms energy: -175.763898 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -575.960464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.960464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.960464 (E_RNA) where: Base-Base interactions energy: -285.781 where: short stacking energy: -117.349 Base-Backbone interact. energy: -0.906 local terms energy: -190.273053 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -938.591360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.591360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.791360 (E_RNA) where: Base-Base interactions energy: -568.381 where: short stacking energy: -240.254 Base-Backbone interact. energy: -0.141 local terms energy: -269.268877 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -42.671 tors. eta vs tors. theta energy: -73.056 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -900.719448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.719448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.919448 (E_RNA) where: Base-Base interactions energy: -556.661 where: short stacking energy: -226.595 Base-Backbone interact. energy: -0.893 local terms energy: -242.365489 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -62.399 Dist. restrs. and SS energy: -100.800 (S_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: 214 Temperature: 1.000000 Total energy: -902.306274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.306274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.506274 (E_RNA) where: Base-Base interactions energy: -545.646 where: short stacking energy: -238.493 Base-Backbone interact. energy: -1.428 local terms energy: -254.432290 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -77.429 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -879.487940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.487940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.487940 (E_RNA) where: Base-Base interactions energy: -531.675 where: short stacking energy: -230.255 Base-Backbone interact. energy: 0.094 local terms energy: -248.906646 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -77.479 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -843.217564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.217564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.417564 (E_RNA) where: Base-Base interactions energy: -490.014 where: short stacking energy: -208.056 Base-Backbone interact. energy: -0.295 local terms energy: -252.107927 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -74.863 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -843.615450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.615450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.615450 (E_RNA) where: Base-Base interactions energy: -499.734 where: short stacking energy: -220.810 Base-Backbone interact. energy: -0.146 local terms energy: -244.735371 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -77.089 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -767.310686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.310686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.710686 (E_RNA) where: Base-Base interactions energy: -452.070 where: short stacking energy: -197.102 Base-Backbone interact. energy: 1.929 local terms energy: -223.570047 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -63.945 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -696.466862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.466862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.266862 (E_RNA) where: Base-Base interactions energy: -395.981 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.711 local terms energy: -202.574656 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -586.907444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.907444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.707444 (E_RNA) where: Base-Base interactions energy: -312.056 where: short stacking energy: -135.764 Base-Backbone interact. energy: 1.038 local terms energy: -178.689393 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -549.789276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.789276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.389276 (E_RNA) where: Base-Base interactions energy: -281.030 where: short stacking energy: -103.762 Base-Backbone interact. energy: 0.852 local terms energy: -174.211161 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -935.342825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.342825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.342825 (E_RNA) where: Base-Base interactions energy: -551.947 where: short stacking energy: -252.749 Base-Backbone interact. energy: -0.015 local terms energy: -284.381407 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -62.635 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -81.055 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -908.874509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.874509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.674509 (E_RNA) where: Base-Base interactions energy: -557.474 where: short stacking energy: -235.275 Base-Backbone interact. energy: 0.354 local terms energy: -254.554068 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -68.613 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -898.941484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.941484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.141484 (E_RNA) where: Base-Base interactions energy: -542.206 where: short stacking energy: -248.043 Base-Backbone interact. energy: 0.443 local terms energy: -256.378519 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -86.282 Dist. restrs. and SS energy: -100.800 (S_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: 215 Temperature: 1.050000 Total energy: -901.888194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.888194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.088194 (E_RNA) where: Base-Base interactions energy: -541.244 where: short stacking energy: -230.795 Base-Backbone interact. energy: -0.184 local terms energy: -259.660161 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -77.036 Dist. restrs. and SS energy: -100.800 (S_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: 215 Temperature: 1.100000 Total energy: -847.989510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.989510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.989510 (E_RNA) where: Base-Base interactions energy: -503.036 where: short stacking energy: -217.590 Base-Backbone interact. energy: -0.177 local terms energy: -245.777182 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -70.972 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -848.936528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.936528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.736528 (E_RNA) where: Base-Base interactions energy: -520.915 where: short stacking energy: -225.588 Base-Backbone interact. energy: -0.173 local terms energy: -230.647701 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -71.603 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -753.702016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.702016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.902016 (E_RNA) where: Base-Base interactions energy: -442.684 where: short stacking energy: -176.864 Base-Backbone interact. energy: -0.353 local terms energy: -209.864748 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -56.348 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -660.346209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.346209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.346209 (E_RNA) where: Base-Base interactions energy: -365.017 where: short stacking energy: -174.983 Base-Backbone interact. energy: -0.923 local terms energy: -195.406147 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -621.452857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.452857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.652857 (E_RNA) where: Base-Base interactions energy: -341.241 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.112 local terms energy: -179.299346 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -572.871401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.871401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.471401 (E_RNA) where: Base-Base interactions energy: -310.040 where: short stacking energy: -142.974 Base-Backbone interact. energy: -0.276 local terms energy: -167.154996 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -939.493863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.493863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.693863 (E_RNA) where: Base-Base interactions energy: -572.861 where: short stacking energy: -246.841 Base-Backbone interact. energy: 0.202 local terms energy: -266.034893 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -78.024 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -913.702512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.702512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.702512 (E_RNA) where: Base-Base interactions energy: -555.933 where: short stacking energy: -237.983 Base-Backbone interact. energy: -0.805 local terms energy: -257.964511 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -904.910571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.910571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.110571 (E_RNA) where: Base-Base interactions energy: -542.291 where: short stacking energy: -236.592 Base-Backbone interact. energy: -0.520 local terms energy: -261.299768 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -77.273 Dist. restrs. and SS energy: -100.800 (S_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: 216 Temperature: 1.050000 Total energy: -864.357214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.357214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.357214 (E_RNA) where: Base-Base interactions energy: -535.736 where: short stacking energy: -223.374 Base-Backbone interact. energy: 1.245 local terms energy: -230.866750 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -70.096 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -850.423108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.423108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.423108 (E_RNA) where: Base-Base interactions energy: -519.438 where: short stacking energy: -218.934 Base-Backbone interact. energy: -0.376 local terms energy: -231.608603 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -65.323 Dist. restrs. and SS energy: -99.000 (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: 216 Temperature: 1.150000 Total energy: -828.047681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.047681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.647681 (E_RNA) where: Base-Base interactions energy: -507.346 where: short stacking energy: -198.661 Base-Backbone interact. energy: -0.977 local terms energy: -224.324558 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -65.125 Dist. restrs. and SS energy: -95.400 (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: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -749.080409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.080409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.880409 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -180.448 Base-Backbone interact. energy: -0.537 local terms energy: -218.282065 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -647.410433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.410433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.610433 (E_RNA) where: Base-Base interactions energy: -349.494 where: short stacking energy: -161.130 Base-Backbone interact. energy: 0.368 local terms energy: -197.484357 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -594.620212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.620212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.220212 (E_RNA) where: Base-Base interactions energy: -307.036 where: short stacking energy: -123.097 Base-Backbone interact. energy: -0.845 local terms energy: -191.339668 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -631.641197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.641197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.841197 (E_RNA) where: Base-Base interactions energy: -352.087 where: short stacking energy: -143.717 Base-Backbone interact. energy: 4.269 local terms energy: -183.023195 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: -100.800 (S_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: 217 Temperature: 0.900000 Total energy: -932.821904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.821904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.021904 (E_RNA) where: Base-Base interactions energy: -555.826 where: short stacking energy: -238.349 Base-Backbone interact. energy: 0.006 local terms energy: -276.202043 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -55.561 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -77.704 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -931.410915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.410915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.410915 (E_RNA) where: Base-Base interactions energy: -568.941 where: short stacking energy: -242.093 Base-Backbone interact. energy: -0.443 local terms energy: -263.027611 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -77.142 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -879.347958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.347958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.347958 (E_RNA) where: Base-Base interactions energy: -528.041 where: short stacking energy: -234.212 Base-Backbone interact. energy: -0.204 local terms energy: -252.103212 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -57.481 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -77.060 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -870.483966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.483966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.683966 (E_RNA) where: Base-Base interactions energy: -525.598 where: short stacking energy: -213.351 Base-Backbone interact. energy: 0.376 local terms energy: -244.462325 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -66.193 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -844.769059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.769059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.169059 (E_RNA) where: Base-Base interactions energy: -509.336 where: short stacking energy: -232.018 Base-Backbone interact. energy: -0.268 local terms energy: -241.564973 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -68.473 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -813.490207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.490207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.490207 (E_RNA) where: Base-Base interactions energy: -474.539 where: short stacking energy: -191.242 Base-Backbone interact. energy: -0.217 local terms energy: -239.734264 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -68.796 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -783.536041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.536041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.336041 (E_RNA) where: Base-Base interactions energy: -444.594 where: short stacking energy: -197.618 Base-Backbone interact. energy: 0.178 local terms energy: -241.920184 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -62.856 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -596.096119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.096119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.096119 (E_RNA) where: Base-Base interactions energy: -307.778 where: short stacking energy: -127.753 Base-Backbone interact. energy: -0.346 local terms energy: -188.971958 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: -99.000 (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: 217 Temperature: 1.300000 Total energy: -596.507762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.507762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.107762 (E_RNA) where: Base-Base interactions energy: -328.360 where: short stacking energy: -149.343 Base-Backbone interact. energy: -1.058 local terms energy: -171.690226 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -594.953066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.953066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.553066 (E_RNA) where: Base-Base interactions energy: -325.953 where: short stacking energy: -133.365 Base-Backbone interact. energy: 1.546 local terms energy: -175.146417 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -926.068017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.068017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.268017 (E_RNA) where: Base-Base interactions energy: -549.647 where: short stacking energy: -244.827 Base-Backbone interact. energy: -0.621 local terms energy: -274.999950 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -83.563 Dist. restrs. and SS energy: -100.800 (S_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: 218 Temperature: 0.950000 Total energy: -902.240699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.240699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.840699 (E_RNA) where: Base-Base interactions energy: -542.748 where: short stacking energy: -247.761 Base-Backbone interact. energy: 0.959 local terms energy: -265.051649 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -77.265 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -889.507823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.507823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.307823 (E_RNA) where: Base-Base interactions energy: -539.259 where: short stacking energy: -222.819 Base-Backbone interact. energy: -0.780 local terms energy: -252.268961 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -874.293207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.293207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.293207 (E_RNA) where: Base-Base interactions energy: -535.697 where: short stacking energy: -235.742 Base-Backbone interact. energy: -0.188 local terms energy: -239.407959 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -76.705 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -837.394770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.394770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.194770 (E_RNA) where: Base-Base interactions energy: -493.136 where: short stacking energy: -214.181 Base-Backbone interact. energy: -0.266 local terms energy: -246.792219 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -70.685 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -825.254744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.254744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.454744 (E_RNA) where: Base-Base interactions energy: -496.619 where: short stacking energy: -216.033 Base-Backbone interact. energy: 0.376 local terms energy: -228.212501 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -66.801 Dist. restrs. and SS energy: -100.800 (S_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: 218 Temperature: 1.200000 Total energy: -766.654007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.654007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.654007 (E_RNA) where: Base-Base interactions energy: -449.708 where: short stacking energy: -182.249 Base-Backbone interact. energy: -1.121 local terms energy: -216.824849 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -59.270 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -630.121306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.121306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.321306 (E_RNA) where: Base-Base interactions energy: -351.694 where: short stacking energy: -144.091 Base-Backbone interact. energy: -1.365 local terms energy: -176.261980 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -587.653157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.653157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.653157 (E_RNA) where: Base-Base interactions energy: -309.040 where: short stacking energy: -122.231 Base-Backbone interact. energy: 0.703 local terms energy: -180.316623 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -577.997963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.997963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.997963 (E_RNA) where: Base-Base interactions energy: -321.419 where: short stacking energy: -134.743 Base-Backbone interact. energy: -1.346 local terms energy: -156.233029 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -946.104089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.104089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.304089 (E_RNA) where: Base-Base interactions energy: -568.083 where: short stacking energy: -263.075 Base-Backbone interact. energy: -0.129 local terms energy: -277.091550 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -44.446 tors. eta vs tors. theta energy: -88.931 Dist. restrs. and SS energy: -100.800 (S_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: -902.318686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.318686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.518686 (E_RNA) where: Base-Base interactions energy: -541.082 where: short stacking energy: -225.448 Base-Backbone interact. energy: -0.435 local terms energy: -260.001948 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -73.856 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -887.280460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.280460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.480460 (E_RNA) where: Base-Base interactions energy: -528.339 where: short stacking energy: -230.284 Base-Backbone interact. energy: -0.087 local terms energy: -258.054121 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -76.546 Dist. restrs. and SS energy: -100.800 (S_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: -859.404619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.404619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.404619 (E_RNA) where: Base-Base interactions energy: -527.484 where: short stacking energy: -224.188 Base-Backbone interact. energy: -0.153 local terms energy: -232.768145 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -68.294 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -834.530325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.530325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.730325 (E_RNA) where: Base-Base interactions energy: -511.036 where: short stacking energy: -218.475 Base-Backbone interact. energy: -0.449 local terms energy: -222.245873 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -71.527 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -840.300628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.300628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.500628 (E_RNA) where: Base-Base interactions energy: -489.226 where: short stacking energy: -198.890 Base-Backbone interact. energy: -0.332 local terms energy: -249.942796 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -76.558 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -755.244262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.244262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.244262 (E_RNA) where: Base-Base interactions energy: -460.008 where: short stacking energy: -190.094 Base-Backbone interact. energy: 3.021 local terms energy: -199.257514 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -59.325 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -598.464915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.464915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.664915 (E_RNA) where: Base-Base interactions energy: -322.618 where: short stacking energy: -129.133 Base-Backbone interact. energy: -0.889 local terms energy: -174.158303 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -29.317 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -584.227087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.227087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.027087 (E_RNA) where: Base-Base interactions energy: -320.178 where: short stacking energy: -132.076 Base-Backbone interact. energy: -0.896 local terms energy: -165.953115 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -567.962317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.962317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.962317 (E_RNA) where: Base-Base interactions energy: -303.814 where: short stacking energy: -123.526 Base-Backbone interact. energy: -0.306 local terms energy: -164.842328 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -935.175610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.175610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.175610 (E_RNA) where: Base-Base interactions energy: -566.154 where: short stacking energy: -244.254 Base-Backbone interact. energy: -0.533 local terms energy: -269.488415 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -80.534 Dist. restrs. and SS energy: -99.000 (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: 220 Temperature: 0.950000 Total energy: -909.354852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.354852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.554852 (E_RNA) where: Base-Base interactions energy: -556.326 where: short stacking energy: -239.952 Base-Backbone interact. energy: 1.485 local terms energy: -253.713400 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -77.233 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -925.276451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.276451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.476451 (E_RNA) where: Base-Base interactions energy: -561.619 where: short stacking energy: -232.728 Base-Backbone interact. energy: -0.911 local terms energy: -261.946120 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -76.863 Dist. restrs. and SS energy: -100.800 (S_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: 220 Temperature: 1.050000 Total energy: -884.501627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.501627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.701627 (E_RNA) where: Base-Base interactions energy: -520.364 where: short stacking energy: -234.319 Base-Backbone interact. energy: -0.043 local terms energy: -263.294103 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -81.802 Dist. restrs. and SS energy: -100.800 (S_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: -859.908942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.908942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.908942 (E_RNA) where: Base-Base interactions energy: -509.535 where: short stacking energy: -220.404 Base-Backbone interact. energy: -0.127 local terms energy: -251.247419 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -76.079 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -794.605565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.605565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.805565 (E_RNA) where: Base-Base interactions energy: -472.969 where: short stacking energy: -194.528 Base-Backbone interact. energy: -0.240 local terms energy: -220.597228 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -67.189 Dist. restrs. and SS energy: -100.800 (S_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: -746.997216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.997216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.797216 (E_RNA) where: Base-Base interactions energy: -425.301 where: short stacking energy: -184.791 Base-Backbone interact. energy: -0.876 local terms energy: -223.619875 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -59.700 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -652.055792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.055792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.055792 (E_RNA) where: Base-Base interactions energy: -358.150 where: short stacking energy: -159.492 Base-Backbone interact. energy: -0.171 local terms energy: -194.735052 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -597.659888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.659888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.459888 (E_RNA) where: Base-Base interactions energy: -345.078 where: short stacking energy: -124.404 Base-Backbone interact. energy: -0.782 local terms energy: -154.600323 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -559.961619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.961619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.761619 (E_RNA) where: Base-Base interactions energy: -284.041 where: short stacking energy: -131.625 Base-Backbone interact. energy: -1.295 local terms energy: -177.426393 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: -97.200 (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: 221 Temperature: 0.900000 Total energy: -932.659107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.659107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.859107 (E_RNA) where: Base-Base interactions energy: -560.959 where: short stacking energy: -240.929 Base-Backbone interact. energy: -1.095 local terms energy: -269.805229 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -78.044 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -919.604400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.604400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.804400 (E_RNA) where: Base-Base interactions energy: -557.772 where: short stacking energy: -257.209 Base-Backbone interact. energy: 1.745 local terms energy: -262.776764 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -81.009 Dist. restrs. and SS energy: -100.800 (S_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: -906.601449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.601449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.601449 (E_RNA) where: Base-Base interactions energy: -544.478 where: short stacking energy: -237.481 Base-Backbone interact. energy: -1.558 local terms energy: -261.566192 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -79.015 Dist. restrs. and SS energy: -99.000 (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: 221 Temperature: 1.050000 Total energy: -866.665929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.665929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.865929 (E_RNA) where: Base-Base interactions energy: -511.415 where: short stacking energy: -217.976 Base-Backbone interact. energy: -0.728 local terms energy: -253.721978 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -73.365 Dist. restrs. and SS energy: -100.800 (S_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: -839.456469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.456469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.656469 (E_RNA) where: Base-Base interactions energy: -501.089 where: short stacking energy: -201.611 Base-Backbone interact. energy: -0.278 local terms energy: -237.289519 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -795.451386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.451386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.651386 (E_RNA) where: Base-Base interactions energy: -471.545 where: short stacking energy: -206.588 Base-Backbone interact. energy: -0.320 local terms energy: -222.787097 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -66.107 Dist. restrs. and SS energy: -100.800 (S_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: -781.706119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.706119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.706119 (E_RNA) where: Base-Base interactions energy: -453.541 where: short stacking energy: -189.223 Base-Backbone interact. energy: -1.424 local terms energy: -227.740978 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -669.128207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.128207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.728207 (E_RNA) where: Base-Base interactions energy: -380.162 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.753 local terms energy: -192.813058 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -612.718847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.718847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.718847 (E_RNA) where: Base-Base interactions energy: -339.055 where: short stacking energy: -137.220 Base-Backbone interact. energy: -0.721 local terms energy: -173.943380 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: -99.000 (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: 221 Temperature: 1.350000 Total energy: -599.235607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.235607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.035607 (E_RNA) where: Base-Base interactions energy: -321.079 where: short stacking energy: -132.917 Base-Backbone interact. energy: -0.958 local terms energy: -179.999083 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: -97.200 (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: 222 Temperature: 0.900000 Total energy: -948.289820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.289820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.489820 (E_RNA) where: Base-Base interactions energy: -567.908 where: short stacking energy: -263.126 Base-Backbone interact. energy: -0.146 local terms energy: -279.435003 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -86.069 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -902.208756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.208756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.208756 (E_RNA) where: Base-Base interactions energy: -533.066 where: short stacking energy: -233.408 Base-Backbone interact. energy: -0.115 local terms energy: -270.027083 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -60.626 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -78.677 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -896.445958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.445958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.645958 (E_RNA) where: Base-Base interactions energy: -539.627 where: short stacking energy: -226.908 Base-Backbone interact. energy: -0.325 local terms energy: -255.693230 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -77.239 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -877.217378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.217378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.217378 (E_RNA) where: Base-Base interactions energy: -526.173 where: short stacking energy: -219.699 Base-Backbone interact. energy: 0.022 local terms energy: -252.066706 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -73.221 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -815.246044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.246044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.246044 (E_RNA) where: Base-Base interactions energy: -489.957 where: short stacking energy: -200.467 Base-Backbone interact. energy: -0.499 local terms energy: -225.789791 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -56.010 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -770.028416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.028416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.028416 (E_RNA) where: Base-Base interactions energy: -458.448 where: short stacking energy: -186.495 Base-Backbone interact. energy: -0.581 local terms energy: -211.999997 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -779.266476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.266476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.266476 (E_RNA) where: Base-Base interactions energy: -475.016 where: short stacking energy: -201.638 Base-Backbone interact. energy: -0.504 local terms energy: -204.745849 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -706.834307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.834307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.834307 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -177.784 Base-Backbone interact. energy: 3.732 local terms energy: -206.898223 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -638.459620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.459620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.459620 (E_RNA) where: Base-Base interactions energy: -354.298 where: short stacking energy: -154.213 Base-Backbone interact. energy: 0.272 local terms energy: -185.434431 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: -99.000 (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: 222 Temperature: 1.350000 Total energy: -572.386013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.386013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.386013 (E_RNA) where: Base-Base interactions energy: -302.433 where: short stacking energy: -119.884 Base-Backbone interact. energy: -0.416 local terms energy: -170.536902 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -938.285560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.285560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.485560 (E_RNA) where: Base-Base interactions energy: -568.879 where: short stacking energy: -247.389 Base-Backbone interact. energy: -0.973 local terms energy: -267.633778 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -77.777 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -922.071899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.071899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.871899 (E_RNA) where: Base-Base interactions energy: -554.800 where: short stacking energy: -245.413 Base-Backbone interact. energy: -0.488 local terms energy: -269.583217 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -76.648 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -887.830790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.830790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.830790 (E_RNA) where: Base-Base interactions energy: -532.024 where: short stacking energy: -237.753 Base-Backbone interact. energy: -0.145 local terms energy: -256.661877 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -76.455 Dist. restrs. and SS energy: -99.000 (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: 223 Temperature: 1.050000 Total energy: -871.488855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.488855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.488855 (E_RNA) where: Base-Base interactions energy: -530.396 where: short stacking energy: -234.749 Base-Backbone interact. energy: -0.075 local terms energy: -242.018021 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -79.225 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -859.046348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.046348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.646348 (E_RNA) where: Base-Base interactions energy: -516.404 where: short stacking energy: -213.702 Base-Backbone interact. energy: -0.522 local terms energy: -246.720256 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -71.946 Dist. restrs. and SS energy: -95.400 (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: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -814.783839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.783839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.583839 (E_RNA) where: Base-Base interactions energy: -488.008 where: short stacking energy: -210.961 Base-Backbone interact. energy: 0.643 local terms energy: -230.219054 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -68.276 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -802.397084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.397084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.397084 (E_RNA) where: Base-Base interactions energy: -487.038 where: short stacking energy: -195.688 Base-Backbone interact. energy: 1.146 local terms energy: -217.505255 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -60.331 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -724.214441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.214441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.414441 (E_RNA) where: Base-Base interactions energy: -414.869 where: short stacking energy: -171.860 Base-Backbone interact. energy: 0.954 local terms energy: -209.499396 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -56.256 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -579.367627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.367627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.567628 (E_RNA) where: Base-Base interactions energy: -300.365 where: short stacking energy: -117.140 Base-Backbone interact. energy: -1.368 local terms energy: -176.834058 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -592.549941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.549941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.149941 (E_RNA) where: Base-Base interactions energy: -314.374 where: short stacking energy: -135.485 Base-Backbone interact. energy: -0.918 local terms energy: -181.857991 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -942.945152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.945152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.145152 (E_RNA) where: Base-Base interactions energy: -575.177 where: short stacking energy: -246.129 Base-Backbone interact. energy: -0.078 local terms energy: -266.890878 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -80.596 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -918.896070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.896070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.096070 (E_RNA) where: Base-Base interactions energy: -555.613 where: short stacking energy: -229.360 Base-Backbone interact. energy: -0.202 local terms energy: -262.280894 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -54.502 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -78.796 Dist. restrs. and SS energy: -100.800 (S_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: 224 Temperature: 1.000000 Total energy: -898.676818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.676818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.876818 (E_RNA) where: Base-Base interactions energy: -536.142 where: short stacking energy: -238.478 Base-Backbone interact. energy: -0.210 local terms energy: -261.524887 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -53.677 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -78.307 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -876.834815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.834815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.034815 (E_RNA) where: Base-Base interactions energy: -519.438 where: short stacking energy: -232.183 Base-Backbone interact. energy: -0.342 local terms energy: -256.255096 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -78.197 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -862.459231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.459231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.659231 (E_RNA) where: Base-Base interactions energy: -532.220 where: short stacking energy: -236.427 Base-Backbone interact. energy: -0.022 local terms energy: -229.417877 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -72.821 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -801.021678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.021678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.821678 (E_RNA) where: Base-Base interactions energy: -491.895 where: short stacking energy: -201.848 Base-Backbone interact. energy: -1.740 local terms energy: -210.186603 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -60.107 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -757.231254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.231254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.431254 (E_RNA) where: Base-Base interactions energy: -445.342 where: short stacking energy: -186.361 Base-Backbone interact. energy: -0.271 local terms energy: -210.817982 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -58.690 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -701.414005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.414005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.614005 (E_RNA) where: Base-Base interactions energy: -386.943 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.611 local terms energy: -213.059933 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -54.671 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -604.085194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.085194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.085194 (E_RNA) where: Base-Base interactions energy: -337.269 where: short stacking energy: -129.273 Base-Backbone interact. energy: 1.226 local terms energy: -169.042176 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -593.066491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.066491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.266491 (E_RNA) where: Base-Base interactions energy: -309.351 where: short stacking energy: -128.275 Base-Backbone interact. energy: 0.000 local terms energy: -182.915317 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -947.634490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.634490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.634490 (E_RNA) where: Base-Base interactions energy: -579.031 where: short stacking energy: -256.009 Base-Backbone interact. energy: -0.251 local terms energy: -269.352158 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -79.696 Dist. restrs. and SS energy: -99.000 (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: 225 Temperature: 0.950000 Total energy: -925.390518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.390518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.590518 (E_RNA) where: Base-Base interactions energy: -555.851 where: short stacking energy: -242.291 Base-Backbone interact. energy: -0.786 local terms energy: -267.953736 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -82.814 Dist. restrs. and SS energy: -100.800 (S_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: 225 Temperature: 1.000000 Total energy: -895.100603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.100603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.300603 (E_RNA) where: Base-Base interactions energy: -547.045 where: short stacking energy: -238.245 Base-Backbone interact. energy: 1.595 local terms energy: -248.851024 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -71.311 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -872.211502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.211502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.411502 (E_RNA) where: Base-Base interactions energy: -528.468 where: short stacking energy: -230.449 Base-Backbone interact. energy: -0.319 local terms energy: -242.624333 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -71.028 Dist. restrs. and SS energy: -100.800 (S_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: 225 Temperature: 1.100000 Total energy: -854.491423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.491423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.491423 (E_RNA) where: Base-Base interactions energy: -508.980 where: short stacking energy: -223.652 Base-Backbone interact. energy: -0.233 local terms energy: -246.278558 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -74.157 Dist. restrs. and SS energy: -99.000 (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: 225 Temperature: 1.150000 Total energy: -825.660095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.660095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.260095 (E_RNA) where: Base-Base interactions energy: -503.205 where: short stacking energy: -212.711 Base-Backbone interact. energy: 0.786 local terms energy: -227.840798 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -66.561 Dist. restrs. and SS energy: -95.400 (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: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -750.899777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.899777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.699777 (E_RNA) where: Base-Base interactions energy: -438.452 where: short stacking energy: -185.255 Base-Backbone interact. energy: 0.043 local terms energy: -215.291278 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -57.915 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -677.775936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.775936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.775936 (E_RNA) where: Base-Base interactions energy: -397.835 where: short stacking energy: -170.413 Base-Backbone interact. energy: 0.482 local terms energy: -181.422762 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: -99.000 (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: 225 Temperature: 1.300000 Total energy: -598.470157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.470157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.670157 (E_RNA) where: Base-Base interactions energy: -334.201 where: short stacking energy: -139.219 Base-Backbone interact. energy: 0.580 local terms energy: -164.049409 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -606.366597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.366597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.366597 (E_RNA) where: Base-Base interactions energy: -325.516 where: short stacking energy: -138.166 Base-Backbone interact. energy: -0.735 local terms energy: -181.115173 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -943.779125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.779125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.779125 (E_RNA) where: Base-Base interactions energy: -561.665 where: short stacking energy: -243.525 Base-Backbone interact. energy: 0.261 local terms energy: -283.375320 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -58.104 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -83.201 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -931.143474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.143474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.343474 (E_RNA) where: Base-Base interactions energy: -558.404 where: short stacking energy: -243.464 Base-Backbone interact. energy: -0.710 local terms energy: -271.229825 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -80.364 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -873.088908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.088908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.888908 (E_RNA) where: Base-Base interactions energy: -513.928 where: short stacking energy: -242.084 Base-Backbone interact. energy: 0.383 local terms energy: -262.344260 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -76.722 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -888.097675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.097675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.297675 (E_RNA) where: Base-Base interactions energy: -532.109 where: short stacking energy: -214.515 Base-Backbone interact. energy: -1.183 local terms energy: -254.005334 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -72.340 Dist. restrs. and SS energy: -100.800 (S_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: 226 Temperature: 1.100000 Total energy: -808.590102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.590102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.790102 (E_RNA) where: Base-Base interactions energy: -477.928 where: short stacking energy: -193.612 Base-Backbone interact. energy: -0.929 local terms energy: -228.933120 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -59.131 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -829.886589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.886589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.886589 (E_RNA) where: Base-Base interactions energy: -489.271 where: short stacking energy: -206.491 Base-Backbone interact. energy: 0.653 local terms energy: -242.269024 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -72.142 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -764.066079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.066079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.066079 (E_RNA) where: Base-Base interactions energy: -434.548 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.902 local terms energy: -229.615787 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -53.939 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -649.508494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.508494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.508494 (E_RNA) where: Base-Base interactions energy: -364.918 where: short stacking energy: -145.923 Base-Backbone interact. energy: 1.408 local terms energy: -186.998853 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -633.288598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.288598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.288598 (E_RNA) where: Base-Base interactions energy: -335.375 where: short stacking energy: -142.456 Base-Backbone interact. energy: 0.709 local terms energy: -199.623491 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: -99.000 (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: 226 Temperature: 1.350000 Total energy: -564.281560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.281560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.081560 (E_RNA) where: Base-Base interactions energy: -304.497 where: short stacking energy: -102.962 Base-Backbone interact. energy: 0.329 local terms energy: -162.913455 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -945.624217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.624217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.624217 (E_RNA) where: Base-Base interactions energy: -576.645 where: short stacking energy: -251.211 Base-Backbone interact. energy: -1.898 local terms energy: -268.080717 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -83.282 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -926.467522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.467522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.467522 (E_RNA) where: Base-Base interactions energy: -570.332 where: short stacking energy: -243.460 Base-Backbone interact. energy: -0.083 local terms energy: -257.052411 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -77.106 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -902.701122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.701122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.901122 (E_RNA) where: Base-Base interactions energy: -555.533 where: short stacking energy: -241.114 Base-Backbone interact. energy: -0.167 local terms energy: -246.201691 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -74.705 Dist. restrs. and SS energy: -100.800 (S_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: 227 Temperature: 1.050000 Total energy: -878.848368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.848368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.048368 (E_RNA) where: Base-Base interactions energy: -527.746 where: short stacking energy: -218.252 Base-Backbone interact. energy: -0.461 local terms energy: -249.842200 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -73.333 Dist. restrs. and SS energy: -100.800 (S_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: 227 Temperature: 1.100000 Total energy: -822.773574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.773574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.973574 (E_RNA) where: Base-Base interactions energy: -483.138 where: short stacking energy: -195.738 Base-Backbone interact. energy: -0.350 local terms energy: -238.485617 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -61.407 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -803.401860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.401860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.601860 (E_RNA) where: Base-Base interactions energy: -492.063 where: short stacking energy: -219.975 Base-Backbone interact. energy: 0.764 local terms energy: -211.302442 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -61.678 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -777.138825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.138825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.738825 (E_RNA) where: Base-Base interactions energy: -470.842 where: short stacking energy: -197.071 Base-Backbone interact. energy: -0.218 local terms energy: -210.678208 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -56.855 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -664.007963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.007963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.007963 (E_RNA) where: Base-Base interactions energy: -373.817 where: short stacking energy: -141.051 Base-Backbone interact. energy: -0.135 local terms energy: -191.056473 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -610.948153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.948153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.748153 (E_RNA) where: Base-Base interactions energy: -346.435 where: short stacking energy: -134.359 Base-Backbone interact. energy: 0.181 local terms energy: -167.493813 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -568.266281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.266281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.266281 (E_RNA) where: Base-Base interactions energy: -297.227 where: short stacking energy: -139.975 Base-Backbone interact. energy: -0.372 local terms energy: -171.667326 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -940.331160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.331160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.531160 (E_RNA) where: Base-Base interactions energy: -558.533 where: short stacking energy: -239.804 Base-Backbone interact. energy: -0.137 local terms energy: -280.860781 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -64.036 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -84.574 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -941.940708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.940708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.140708 (E_RNA) where: Base-Base interactions energy: -578.694 where: short stacking energy: -251.903 Base-Backbone interact. energy: -0.579 local terms energy: -261.867500 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -78.027 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -897.079775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.079775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.279775 (E_RNA) where: Base-Base interactions energy: -540.284 where: short stacking energy: -231.314 Base-Backbone interact. energy: 0.316 local terms energy: -256.311998 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -79.551 Dist. restrs. and SS energy: -100.800 (S_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: -872.448858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.448858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.448858 (E_RNA) where: Base-Base interactions energy: -509.328 where: short stacking energy: -236.406 Base-Backbone interact. energy: -0.062 local terms energy: -264.058200 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -78.494 Dist. restrs. and SS energy: -99.000 (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: 228 Temperature: 1.100000 Total energy: -856.083203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.083203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.883203 (E_RNA) where: Base-Base interactions energy: -516.444 where: short stacking energy: -228.567 Base-Backbone interact. energy: 0.494 local terms energy: -242.933238 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -75.588 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -784.769157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.769157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.369157 (E_RNA) where: Base-Base interactions energy: -457.393 where: short stacking energy: -190.694 Base-Backbone interact. energy: -0.748 local terms energy: -231.227301 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -69.702 Dist. restrs. and SS energy: -95.400 (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: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -786.725620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.725620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.925620 (E_RNA) where: Base-Base interactions energy: -470.568 where: short stacking energy: -193.215 Base-Backbone interact. energy: -0.252 local terms energy: -215.105314 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -60.713 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -671.016287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.016287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.216287 (E_RNA) where: Base-Base interactions energy: -358.410 where: short stacking energy: -167.685 Base-Backbone interact. energy: -1.226 local terms energy: -210.579769 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -608.845775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.845775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.045775 (E_RNA) where: Base-Base interactions energy: -327.605 where: short stacking energy: -146.027 Base-Backbone interact. energy: -1.262 local terms energy: -179.179340 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -593.419414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.419414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.419414 (E_RNA) where: Base-Base interactions energy: -329.043 where: short stacking energy: -142.331 Base-Backbone interact. energy: -1.002 local terms energy: -173.374983 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: -90.000 (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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -927.552408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.552408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.752408 (E_RNA) where: Base-Base interactions energy: -571.570 where: short stacking energy: -255.410 Base-Backbone interact. energy: -0.748 local terms energy: -254.434420 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -81.268 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -916.644823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.644823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.844823 (E_RNA) where: Base-Base interactions energy: -561.918 where: short stacking energy: -242.214 Base-Backbone interact. energy: -1.015 local terms energy: -252.911997 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -74.323 Dist. restrs. and SS energy: -100.800 (S_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: -923.712755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.712755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.312755 (E_RNA) where: Base-Base interactions energy: -561.079 where: short stacking energy: -245.336 Base-Backbone interact. energy: -0.078 local terms energy: -267.156011 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -78.415 Dist. restrs. and SS energy: -95.400 (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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -871.986493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.986493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.786493 (E_RNA) where: Base-Base interactions energy: -525.262 where: short stacking energy: -239.679 Base-Backbone interact. energy: -0.013 local terms energy: -249.511213 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -73.401 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -820.262754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.262754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.662754 (E_RNA) where: Base-Base interactions energy: -481.397 where: short stacking energy: -199.453 Base-Backbone interact. energy: -0.420 local terms energy: -244.845431 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -61.137 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -771.846786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.846786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.246786 (E_RNA) where: Base-Base interactions energy: -466.404 where: short stacking energy: -188.007 Base-Backbone interact. energy: -0.347 local terms energy: -211.494899 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -56.213 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -807.103470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.103470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.703470 (E_RNA) where: Base-Base interactions energy: -474.003 where: short stacking energy: -197.472 Base-Backbone interact. energy: 2.419 local terms energy: -240.119507 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -63.428 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -684.129757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.129757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.529757 (E_RNA) where: Base-Base interactions energy: -392.400 where: short stacking energy: -177.517 Base-Backbone interact. energy: -0.373 local terms energy: -197.756321 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: -93.600 (S_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: 229 Temperature: 1.300000 Total energy: -579.273232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.273232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.073232 (E_RNA) where: Base-Base interactions energy: -300.541 where: short stacking energy: -119.735 Base-Backbone interact. energy: -1.023 local terms energy: -180.508879 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -560.352716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.352716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.352716 (E_RNA) where: Base-Base interactions energy: -294.987 where: short stacking energy: -115.554 Base-Backbone interact. energy: 0.001 local terms energy: -166.366570 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -926.994318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.994318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.794318 (E_RNA) where: Base-Base interactions energy: -562.475 where: short stacking energy: -231.440 Base-Backbone interact. energy: -0.604 local terms energy: -266.715594 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -75.690 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -933.675114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.675114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.675114 (E_RNA) where: Base-Base interactions energy: -555.539 where: short stacking energy: -230.681 Base-Backbone interact. energy: -0.137 local terms energy: -278.998687 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -82.501 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -907.851622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.851622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.651622 (E_RNA) where: Base-Base interactions energy: -541.434 where: short stacking energy: -230.942 Base-Backbone interact. energy: 0.370 local terms energy: -269.587745 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -81.094 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -882.681649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.681649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.881649 (E_RNA) where: Base-Base interactions energy: -516.332 where: short stacking energy: -236.903 Base-Backbone interact. energy: -0.008 local terms energy: -265.541251 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -85.154 Dist. restrs. and SS energy: -100.800 (S_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: 230 Temperature: 1.100000 Total energy: -844.407204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.407204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.607204 (E_RNA) where: Base-Base interactions energy: -513.125 where: short stacking energy: -203.530 Base-Backbone interact. energy: -0.730 local terms energy: -229.752471 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -64.860 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -778.452996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.452996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.452996 (E_RNA) where: Base-Base interactions energy: -458.153 where: short stacking energy: -167.901 Base-Backbone interact. energy: -1.140 local terms energy: -220.160204 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -62.188 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -797.320778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.320778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.520778 (E_RNA) where: Base-Base interactions energy: -474.887 where: short stacking energy: -193.822 Base-Backbone interact. energy: 0.707 local terms energy: -222.341228 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -646.139806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.139806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.739806 (E_RNA) where: Base-Base interactions energy: -356.858 where: short stacking energy: -147.693 Base-Backbone interact. energy: -0.972 local terms energy: -192.909632 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -637.817902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.817902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.817902 (E_RNA) where: Base-Base interactions energy: -355.286 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.604 local terms energy: -182.927450 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: -99.000 (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: 230 Temperature: 1.350000 Total energy: -563.091676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.091676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.691676 (E_RNA) where: Base-Base interactions energy: -296.223 where: short stacking energy: -121.097 Base-Backbone interact. energy: 1.286 local terms energy: -172.754733 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -917.497545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.497545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.697545 (E_RNA) where: Base-Base interactions energy: -559.626 where: short stacking energy: -254.877 Base-Backbone interact. energy: -0.364 local terms energy: -256.708209 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -81.706 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -900.080705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.080705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.880705 (E_RNA) where: Base-Base interactions energy: -546.513 where: short stacking energy: -230.739 Base-Backbone interact. energy: -0.028 local terms energy: -256.339663 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -73.886 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -929.966042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.966042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.166042 (E_RNA) where: Base-Base interactions energy: -563.835 where: short stacking energy: -244.414 Base-Backbone interact. energy: -0.661 local terms energy: -264.670439 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -84.496 Dist. restrs. and SS energy: -100.800 (S_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: 231 Temperature: 1.050000 Total energy: -897.037243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.037243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.237243 (E_RNA) where: Base-Base interactions energy: -530.530 where: short stacking energy: -231.511 Base-Backbone interact. energy: 0.961 local terms energy: -266.668078 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -43.405 tors. eta vs tors. theta energy: -78.554 Dist. restrs. and SS energy: -100.800 (S_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: 231 Temperature: 1.100000 Total energy: -840.220836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.220836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.420836 (E_RNA) where: Base-Base interactions energy: -512.312 where: short stacking energy: -204.227 Base-Backbone interact. energy: -0.132 local terms energy: -226.977361 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -69.680 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -794.353859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.353859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.353859 (E_RNA) where: Base-Base interactions energy: -463.133 where: short stacking energy: -195.211 Base-Backbone interact. energy: -0.387 local terms energy: -231.834638 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -63.336 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -758.118027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.118027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.118027 (E_RNA) where: Base-Base interactions energy: -453.889 where: short stacking energy: -179.201 Base-Backbone interact. energy: 0.459 local terms energy: -205.688521 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -55.609 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -684.471810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.471810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.271810 (E_RNA) where: Base-Base interactions energy: -391.535 where: short stacking energy: -167.860 Base-Backbone interact. energy: -0.834 local terms energy: -194.902681 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: -97.200 (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: 231 Temperature: 1.300000 Total energy: -587.230360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.230360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.430360 (E_RNA) where: Base-Base interactions energy: -319.229 where: short stacking energy: -122.470 Base-Backbone interact. energy: 0.034 local terms energy: -167.235963 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -532.727817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.727817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.327817 (E_RNA) where: Base-Base interactions energy: -277.804 where: short stacking energy: -118.506 Base-Backbone interact. energy: -0.177 local terms energy: -159.346122 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -932.429544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.429544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.629544 (E_RNA) where: Base-Base interactions energy: -558.346 where: short stacking energy: -247.633 Base-Backbone interact. energy: 0.427 local terms energy: -273.710505 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -79.184 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -898.751186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.751186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.751186 (E_RNA) where: Base-Base interactions energy: -530.328 where: short stacking energy: -233.126 Base-Backbone interact. energy: -0.107 local terms energy: -269.316039 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -59.278 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -75.225 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -931.857886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.857886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.057886 (E_RNA) where: Base-Base interactions energy: -559.239 where: short stacking energy: -251.853 Base-Backbone interact. energy: -0.335 local terms energy: -271.483767 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -81.490 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -869.906637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.906637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.506637 (E_RNA) where: Base-Base interactions energy: -516.085 where: short stacking energy: -222.408 Base-Backbone interact. energy: -0.523 local terms energy: -257.898510 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -76.562 Dist. restrs. and SS energy: -95.400 (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: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -838.091503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.091503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.091503 (E_RNA) where: Base-Base interactions energy: -499.991 where: short stacking energy: -226.760 Base-Backbone interact. energy: -0.607 local terms energy: -238.493349 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -72.083 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -778.584463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.584463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.784463 (E_RNA) where: Base-Base interactions energy: -445.868 where: short stacking energy: -188.747 Base-Backbone interact. energy: -0.186 local terms energy: -231.731097 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -62.410 Dist. restrs. and SS energy: -100.800 (S_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: 232 Temperature: 1.200000 Total energy: -753.312191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.312191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.512191 (E_RNA) where: Base-Base interactions energy: -436.351 where: short stacking energy: -180.249 Base-Backbone interact. energy: -0.352 local terms energy: -215.808522 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -59.914 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -763.987584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.987584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.787584 (E_RNA) where: Base-Base interactions energy: -468.642 where: short stacking energy: -193.193 Base-Backbone interact. energy: -0.070 local terms energy: -198.075701 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -58.960 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -633.953618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.953618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.953618 (E_RNA) where: Base-Base interactions energy: -347.713 where: short stacking energy: -139.459 Base-Backbone interact. energy: -0.659 local terms energy: -186.581739 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -597.721831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.721831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.121831 (E_RNA) where: Base-Base interactions energy: -327.848 where: short stacking energy: -143.246 Base-Backbone interact. energy: -0.467 local terms energy: -175.806981 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -942.979999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.979999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.779999 (E_RNA) where: Base-Base interactions energy: -574.214 where: short stacking energy: -242.891 Base-Backbone interact. energy: -1.948 local terms energy: -269.618219 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -58.632 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -80.537 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -928.322621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.322621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.522621 (E_RNA) where: Base-Base interactions energy: -568.105 where: short stacking energy: -243.029 Base-Backbone interact. energy: -0.276 local terms energy: -259.142346 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -78.805 Dist. restrs. and SS energy: -100.800 (S_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: 233 Temperature: 1.000000 Total energy: -908.530685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.530685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.730685 (E_RNA) where: Base-Base interactions energy: -550.938 where: short stacking energy: -228.923 Base-Backbone interact. energy: -0.269 local terms energy: -256.524043 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -76.534 Dist. restrs. and SS energy: -100.800 (S_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: -856.223537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.223537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.223537 (E_RNA) where: Base-Base interactions energy: -516.694 where: short stacking energy: -233.300 Base-Backbone interact. energy: -0.328 local terms energy: -240.201049 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -68.436 Dist. restrs. and SS energy: -99.000 (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: 233 Temperature: 1.100000 Total energy: -820.693510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.693510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.893510 (E_RNA) where: Base-Base interactions energy: -492.245 where: short stacking energy: -213.430 Base-Backbone interact. energy: -0.307 local terms energy: -227.341734 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -73.817 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -827.444826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.444826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.044826 (E_RNA) where: Base-Base interactions energy: -490.374 where: short stacking energy: -198.044 Base-Backbone interact. energy: 1.801 local terms energy: -243.471890 where: bonds (distance) C4'-P energy: -50.848 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -62.945 Dist. restrs. and SS energy: -95.400 (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: 233 Temperature: 1.200000 Total energy: -711.859561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.859561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.659561 (E_RNA) where: Base-Base interactions energy: -398.604 where: short stacking energy: -170.197 Base-Backbone interact. energy: 0.199 local terms energy: -216.254470 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -721.998144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.998144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.998144 (E_RNA) where: Base-Base interactions energy: -406.832 where: short stacking energy: -178.276 Base-Backbone interact. energy: -0.646 local terms energy: -215.521005 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: -99.000 (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: 233 Temperature: 1.300000 Total energy: -604.135318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.135318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.135318 (E_RNA) where: Base-Base interactions energy: -318.465 where: short stacking energy: -129.800 Base-Backbone interact. energy: -0.775 local terms energy: -185.895103 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -613.204803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.204803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.804803 (E_RNA) where: Base-Base interactions energy: -341.831 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.717 local terms energy: -175.255990 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -956.483519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.483519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.483519 (E_RNA) where: Base-Base interactions energy: -577.992 where: short stacking energy: -238.551 Base-Backbone interact. energy: -0.465 local terms energy: -279.027096 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -80.995 Dist. restrs. and SS energy: -99.000 (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: 234 Temperature: 0.950000 Total energy: -920.171184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.171184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.971184 (E_RNA) where: Base-Base interactions energy: -547.877 where: short stacking energy: -249.902 Base-Backbone interact. energy: -0.178 local terms energy: -274.916200 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -85.539 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -921.144923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.144923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.744923 (E_RNA) where: Base-Base interactions energy: -550.539 where: short stacking energy: -233.490 Base-Backbone interact. energy: -0.876 local terms energy: -274.330257 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -81.381 Dist. restrs. and SS energy: -95.400 (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: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -880.367321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.367321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.567321 (E_RNA) where: Base-Base interactions energy: -520.927 where: short stacking energy: -229.413 Base-Backbone interact. energy: 1.426 local terms energy: -260.066798 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -74.247 Dist. restrs. and SS energy: -100.800 (S_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: -846.359274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.359274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.559274 (E_RNA) where: Base-Base interactions energy: -504.887 where: short stacking energy: -224.219 Base-Backbone interact. energy: -0.723 local terms energy: -239.949222 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -69.795 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -843.441733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.441733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.441733 (E_RNA) where: Base-Base interactions energy: -518.937 where: short stacking energy: -208.611 Base-Backbone interact. energy: -1.555 local terms energy: -223.949539 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -70.577 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -741.013807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.013807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.013807 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -179.799 Base-Backbone interact. energy: 0.812 local terms energy: -197.482100 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -705.577326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.577326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.777326 (E_RNA) where: Base-Base interactions energy: -402.212 where: short stacking energy: -150.189 Base-Backbone interact. energy: -1.374 local terms energy: -201.191082 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -601.124288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.124288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.324288 (E_RNA) where: Base-Base interactions energy: -323.034 where: short stacking energy: -128.573 Base-Backbone interact. energy: -0.367 local terms energy: -176.923346 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -574.036767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.036767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.036767 (E_RNA) where: Base-Base interactions energy: -314.165 where: short stacking energy: -121.532 Base-Backbone interact. energy: -0.387 local terms energy: -160.484286 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -945.159676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.159676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.359676 (E_RNA) where: Base-Base interactions energy: -561.317 where: short stacking energy: -234.994 Base-Backbone interact. energy: -0.847 local terms energy: -282.194861 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -61.287 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -81.401 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -917.778454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.778454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.978454 (E_RNA) where: Base-Base interactions energy: -567.909 where: short stacking energy: -227.242 Base-Backbone interact. energy: -0.171 local terms energy: -248.899333 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -74.638 Dist. restrs. and SS energy: -100.800 (S_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: -894.201067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.201067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.201067 (E_RNA) where: Base-Base interactions energy: -533.608 where: short stacking energy: -232.333 Base-Backbone interact. energy: -0.269 local terms energy: -261.324518 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -42.953 tors. eta vs tors. theta energy: -77.504 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -881.144022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.144022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.344022 (E_RNA) where: Base-Base interactions energy: -540.691 where: short stacking energy: -236.387 Base-Backbone interact. energy: -0.374 local terms energy: -239.279238 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -71.518 Dist. restrs. and SS energy: -100.800 (S_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: 235 Temperature: 1.100000 Total energy: -849.365334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.365334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.565334 (E_RNA) where: Base-Base interactions energy: -519.571 where: short stacking energy: -230.808 Base-Backbone interact. energy: -0.221 local terms energy: -228.773200 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -71.700 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -829.063337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.063337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.063337 (E_RNA) where: Base-Base interactions energy: -492.363 where: short stacking energy: -202.750 Base-Backbone interact. energy: -0.333 local terms energy: -237.367676 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -72.402 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -754.149992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.149992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.149992 (E_RNA) where: Base-Base interactions energy: -436.680 where: short stacking energy: -182.006 Base-Backbone interact. energy: -0.721 local terms energy: -217.749043 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -58.444 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -700.562686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.562686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.362686 (E_RNA) where: Base-Base interactions energy: -399.081 where: short stacking energy: -166.607 Base-Backbone interact. energy: 1.258 local terms energy: -205.539636 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: -97.200 (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: 235 Temperature: 1.300000 Total energy: -565.799854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.799854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.399854 (E_RNA) where: Base-Base interactions energy: -310.796 where: short stacking energy: -125.207 Base-Backbone interact. energy: 1.927 local terms energy: -161.530459 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -621.393849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.393849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.393849 (E_RNA) where: Base-Base interactions energy: -337.266 where: short stacking energy: -133.712 Base-Backbone interact. energy: -0.565 local terms energy: -184.562593 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -945.728191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.728191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.928191 (E_RNA) where: Base-Base interactions energy: -583.411 where: short stacking energy: -249.754 Base-Backbone interact. energy: 0.355 local terms energy: -261.872884 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -73.223 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -922.017905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.017905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.017905 (E_RNA) where: Base-Base interactions energy: -546.530 where: short stacking energy: -232.145 Base-Backbone interact. energy: 0.036 local terms energy: -276.524513 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -84.557 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -886.584988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.584988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.784988 (E_RNA) where: Base-Base interactions energy: -529.488 where: short stacking energy: -228.027 Base-Backbone interact. energy: 0.531 local terms energy: -256.828912 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -74.159 Dist. restrs. and SS energy: -100.800 (S_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: 236 Temperature: 1.050000 Total energy: -870.390567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.390567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.390567 (E_RNA) where: Base-Base interactions energy: -511.436 where: short stacking energy: -217.314 Base-Backbone interact. energy: -0.226 local terms energy: -259.727621 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -75.193 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -851.747432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.747432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.547433 (E_RNA) where: Base-Base interactions energy: -506.969 where: short stacking energy: -202.435 Base-Backbone interact. energy: -0.930 local terms energy: -246.648742 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -70.276 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -795.591861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.591861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.391861 (E_RNA) where: Base-Base interactions energy: -467.901 where: short stacking energy: -210.181 Base-Backbone interact. energy: -0.552 local terms energy: -229.938516 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -73.790 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -742.777290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.777290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.777290 (E_RNA) where: Base-Base interactions energy: -446.122 where: short stacking energy: -189.145 Base-Backbone interact. energy: -0.421 local terms energy: -206.234624 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: -90.000 (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: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -697.566691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.566691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766691 (E_RNA) where: Base-Base interactions energy: -394.183 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.654 local terms energy: -201.930143 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -613.554521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.554521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.554521 (E_RNA) where: Base-Base interactions energy: -326.896 where: short stacking energy: -146.849 Base-Backbone interact. energy: -0.548 local terms energy: -187.111181 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -574.998192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.998192 (E_RNA) where: Base-Base interactions energy: -316.156 where: short stacking energy: -130.206 Base-Backbone interact. energy: -1.755 local terms energy: -158.087282 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -950.644576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.644576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.844576 (E_RNA) where: Base-Base interactions energy: -569.364 where: short stacking energy: -249.038 Base-Backbone interact. energy: -0.769 local terms energy: -279.711453 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -82.723 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -894.421573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.421573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.421573 (E_RNA) where: Base-Base interactions energy: -536.989 where: short stacking energy: -236.053 Base-Backbone interact. energy: -0.121 local terms energy: -258.311334 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -58.350 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -73.525 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -914.533453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.533453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.733453 (E_RNA) where: Base-Base interactions energy: -539.843 where: short stacking energy: -228.008 Base-Backbone interact. energy: -0.533 local terms energy: -273.357361 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -44.665 tors. eta vs tors. theta energy: -78.720 Dist. restrs. and SS energy: -100.800 (S_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: 237 Temperature: 1.050000 Total energy: -841.075004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.075004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.675004 (E_RNA) where: Base-Base interactions energy: -494.902 where: short stacking energy: -225.329 Base-Backbone interact. energy: -0.734 local terms energy: -250.039760 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -814.026265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.026265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.826265 (E_RNA) where: Base-Base interactions energy: -469.225 where: short stacking energy: -204.533 Base-Backbone interact. energy: -1.327 local terms energy: -246.274280 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -66.413 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -797.348575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.348575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.348575 (E_RNA) where: Base-Base interactions energy: -482.278 where: short stacking energy: -199.791 Base-Backbone interact. energy: -1.272 local terms energy: -214.798360 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -64.200 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -729.668926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.668926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.468926 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -167.698 Base-Backbone interact. energy: -1.086 local terms energy: -214.192922 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -605.575651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.575651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.775651 (E_RNA) where: Base-Base interactions energy: -322.467 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.536 local terms energy: -181.772591 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -593.528661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.528661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.328661 (E_RNA) where: Base-Base interactions energy: -307.989 where: short stacking energy: -129.271 Base-Backbone interact. energy: 3.188 local terms energy: -191.526785 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -576.016289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.016289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.216289 (E_RNA) where: Base-Base interactions energy: -322.063 where: short stacking energy: -123.495 Base-Backbone interact. energy: -0.441 local terms energy: -152.712333 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: -100.800 (S_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: 238 Temperature: 0.900000 Total energy: -939.097043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.097043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.297043 (E_RNA) where: Base-Base interactions energy: -557.886 where: short stacking energy: -251.357 Base-Backbone interact. energy: -1.461 local terms energy: -278.950360 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -43.432 tors. eta vs tors. theta energy: -84.005 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -899.843975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.843975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.043975 (E_RNA) where: Base-Base interactions energy: -544.623 where: short stacking energy: -244.455 Base-Backbone interact. energy: -0.811 local terms energy: -253.609672 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -55.732 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -76.611 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -905.900179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.900179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.900179 (E_RNA) where: Base-Base interactions energy: -544.101 where: short stacking energy: -240.444 Base-Backbone interact. energy: -0.350 local terms energy: -262.448906 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -76.843 Dist. restrs. and SS energy: -99.000 (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: 238 Temperature: 1.050000 Total energy: -834.008647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.008647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.208647 (E_RNA) where: Base-Base interactions energy: -496.675 where: short stacking energy: -203.616 Base-Backbone interact. energy: -0.513 local terms energy: -236.020602 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -70.882 Dist. restrs. and SS energy: -100.800 (S_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: 238 Temperature: 1.100000 Total energy: -823.416948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.416948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.616948 (E_RNA) where: Base-Base interactions energy: -499.040 where: short stacking energy: -224.209 Base-Backbone interact. energy: 2.214 local terms energy: -225.790273 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -71.161 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -798.514470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.514470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.114470 (E_RNA) where: Base-Base interactions energy: -477.099 where: short stacking energy: -204.140 Base-Backbone interact. energy: -0.401 local terms energy: -225.614969 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -61.233 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -775.286053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.286053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.886053 (E_RNA) where: Base-Base interactions energy: -471.157 where: short stacking energy: -182.100 Base-Backbone interact. energy: 1.780 local terms energy: -210.508470 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -621.367714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.367714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.367714 (E_RNA) where: Base-Base interactions energy: -344.626 where: short stacking energy: -152.680 Base-Backbone interact. energy: -1.056 local terms energy: -176.685348 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -590.425159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.425159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.225159 (E_RNA) where: Base-Base interactions energy: -305.444 where: short stacking energy: -138.823 Base-Backbone interact. energy: -0.886 local terms energy: -186.895359 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -562.232394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.232394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.432394 (E_RNA) where: Base-Base interactions energy: -298.617 where: short stacking energy: -119.556 Base-Backbone interact. energy: -0.381 local terms energy: -162.434469 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: -100.800 (S_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: 239 Temperature: 0.900000 Total energy: -942.362014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.362014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.362014 (E_RNA) where: Base-Base interactions energy: -551.725 where: short stacking energy: -251.589 Base-Backbone interact. energy: -0.050 local terms energy: -291.586959 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -88.046 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -930.892505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.892505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.092505 (E_RNA) where: Base-Base interactions energy: -559.212 where: short stacking energy: -249.001 Base-Backbone interact. energy: -0.240 local terms energy: -270.640206 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -77.144 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -912.373233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.373233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.373233 (E_RNA) where: Base-Base interactions energy: -553.936 where: short stacking energy: -248.653 Base-Backbone interact. energy: -0.730 local terms energy: -258.707439 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -83.321 Dist. restrs. and SS energy: -99.000 (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: 239 Temperature: 1.050000 Total energy: -864.800756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.800756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.600756 (E_RNA) where: Base-Base interactions energy: -520.901 where: short stacking energy: -219.927 Base-Backbone interact. energy: -0.658 local terms energy: -246.041263 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -74.226 Dist. restrs. and SS energy: -97.200 (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: 239 Temperature: 1.100000 Total energy: -808.845513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.845513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.645513 (E_RNA) where: Base-Base interactions energy: -489.438 where: short stacking energy: -200.388 Base-Backbone interact. energy: -0.053 local terms energy: -222.154414 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -64.326 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -822.155166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.155166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.355166 (E_RNA) where: Base-Base interactions energy: -488.322 where: short stacking energy: -202.739 Base-Backbone interact. energy: -0.747 local terms energy: -232.285854 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -62.152 Dist. restrs. and SS energy: -100.800 (S_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: 239 Temperature: 1.200000 Total energy: -770.625876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.625876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.625876 (E_RNA) where: Base-Base interactions energy: -457.075 where: short stacking energy: -180.704 Base-Backbone interact. energy: -0.127 local terms energy: -214.424540 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -54.574 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -630.737641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.737641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.537641 (E_RNA) where: Base-Base interactions energy: -332.967 where: short stacking energy: -142.952 Base-Backbone interact. energy: -0.400 local terms energy: -200.170622 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -623.275037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.275037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.875037 (E_RNA) where: Base-Base interactions energy: -334.348 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.214 local terms energy: -193.313746 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -616.372746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.372746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.372746 (E_RNA) where: Base-Base interactions energy: -351.002 where: short stacking energy: -135.930 Base-Backbone interact. energy: -0.410 local terms energy: -165.961510 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -938.467044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.467044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.467044 (E_RNA) where: Base-Base interactions energy: -573.557 where: short stacking energy: -249.874 Base-Backbone interact. energy: -0.389 local terms energy: -265.520469 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -78.687 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -911.448849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.448849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.648849 (E_RNA) where: Base-Base interactions energy: -546.912 where: short stacking energy: -224.249 Base-Backbone interact. energy: -0.085 local terms energy: -263.652451 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -74.088 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -904.455081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.455081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.655081 (E_RNA) where: Base-Base interactions energy: -541.210 where: short stacking energy: -242.724 Base-Backbone interact. energy: -0.039 local terms energy: -262.405120 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -81.736 Dist. restrs. and SS energy: -100.800 (S_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: 240 Temperature: 1.050000 Total energy: -870.068223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.068223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.268223 (E_RNA) where: Base-Base interactions energy: -520.148 where: short stacking energy: -234.376 Base-Backbone interact. energy: -0.849 local terms energy: -248.271300 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -75.832 Dist. restrs. and SS energy: -100.800 (S_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: 240 Temperature: 1.100000 Total energy: -841.396438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.396438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.596438 (E_RNA) where: Base-Base interactions energy: -500.284 where: short stacking energy: -214.253 Base-Backbone interact. energy: -0.213 local terms energy: -240.098665 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -68.724 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -807.040189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.040189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.840189 (E_RNA) where: Base-Base interactions energy: -467.258 where: short stacking energy: -205.439 Base-Backbone interact. energy: -1.138 local terms energy: -241.444871 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -60.153 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -778.190526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.190526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.190526 (E_RNA) where: Base-Base interactions energy: -460.918 where: short stacking energy: -196.506 Base-Backbone interact. energy: -0.531 local terms energy: -217.740923 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -67.605 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -631.676371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.676371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.676371 (E_RNA) where: Base-Base interactions energy: -336.104 where: short stacking energy: -153.340 Base-Backbone interact. energy: 0.238 local terms energy: -196.810547 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: -99.000 (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: 240 Temperature: 1.300000 Total energy: -617.713704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.713704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.713704 (E_RNA) where: Base-Base interactions energy: -345.091 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.724 local terms energy: -172.897973 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -561.215706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.215706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.815706 (E_RNA) where: Base-Base interactions energy: -300.183 where: short stacking energy: -112.194 Base-Backbone interact. energy: -0.930 local terms energy: -164.703094 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -949.704719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.704719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.904719 (E_RNA) where: Base-Base interactions energy: -571.821 where: short stacking energy: -248.042 Base-Backbone interact. energy: 0.788 local terms energy: -277.871413 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -81.943 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -931.262762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.262762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.462762 (E_RNA) where: Base-Base interactions energy: -558.715 where: short stacking energy: -239.299 Base-Backbone interact. energy: -0.824 local terms energy: -270.922981 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -76.458 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -915.111545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.111545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.911545 (E_RNA) where: Base-Base interactions energy: -554.123 where: short stacking energy: -253.881 Base-Backbone interact. energy: -0.139 local terms energy: -263.649554 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -81.898 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -851.083191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.083191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.883191 (E_RNA) where: Base-Base interactions energy: -515.850 where: short stacking energy: -210.278 Base-Backbone interact. energy: -1.227 local terms energy: -236.806035 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -66.924 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -880.098896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.098896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.098896 (E_RNA) where: Base-Base interactions energy: -523.484 where: short stacking energy: -221.155 Base-Backbone interact. energy: 0.925 local terms energy: -258.540158 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -76.782 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -817.503448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.503448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.103448 (E_RNA) where: Base-Base interactions energy: -494.009 where: short stacking energy: -195.143 Base-Backbone interact. energy: -0.628 local terms energy: -227.466910 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -63.286 Dist. restrs. and SS energy: -95.400 (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: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -777.926451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.926451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.126451 (E_RNA) where: Base-Base interactions energy: -457.793 where: short stacking energy: -203.191 Base-Backbone interact. energy: 1.564 local terms energy: -220.897058 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -57.373 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -606.408743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.408743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.408743 (E_RNA) where: Base-Base interactions energy: -316.244 where: short stacking energy: -125.082 Base-Backbone interact. energy: -0.145 local terms energy: -191.019727 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -594.761260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.761260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.761260 (E_RNA) where: Base-Base interactions energy: -307.664 where: short stacking energy: -134.805 Base-Backbone interact. energy: -0.612 local terms energy: -187.485209 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -590.635147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.635147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.835147 (E_RNA) where: Base-Base interactions energy: -316.910 where: short stacking energy: -139.212 Base-Backbone interact. energy: -3.480 local terms energy: -169.444757 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: -100.800 (S_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: 242 Temperature: 0.900000 Total energy: -920.329978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.329978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.529978 (E_RNA) where: Base-Base interactions energy: -552.640 where: short stacking energy: -244.188 Base-Backbone interact. energy: -0.144 local terms energy: -266.745950 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -78.552 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -886.078806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.078806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.278806 (E_RNA) where: Base-Base interactions energy: -523.503 where: short stacking energy: -220.610 Base-Backbone interact. energy: -0.240 local terms energy: -261.535630 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -74.533 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -903.526605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.526605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.726605 (E_RNA) where: Base-Base interactions energy: -549.936 where: short stacking energy: -234.903 Base-Backbone interact. energy: -0.261 local terms energy: -252.530309 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -78.173 Dist. restrs. and SS energy: -100.800 (S_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: 242 Temperature: 1.050000 Total energy: -881.448165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.448165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.448165 (E_RNA) where: Base-Base interactions energy: -515.888 where: short stacking energy: -228.542 Base-Backbone interact. energy: -0.130 local terms energy: -266.430067 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -78.730 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -841.615605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.615605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.415605 (E_RNA) where: Base-Base interactions energy: -511.733 where: short stacking energy: -202.466 Base-Backbone interact. energy: 0.005 local terms energy: -232.686834 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -62.024 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -842.427924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.427924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.627924 (E_RNA) where: Base-Base interactions energy: -504.102 where: short stacking energy: -221.115 Base-Backbone interact. energy: -1.543 local terms energy: -235.982332 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -67.645 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -791.174636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.174636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.174636 (E_RNA) where: Base-Base interactions energy: -471.873 where: short stacking energy: -189.177 Base-Backbone interact. energy: -0.411 local terms energy: -219.891134 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -68.844 Dist. restrs. and SS energy: -99.000 (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: 242 Temperature: 1.250000 Total energy: -605.972559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.972559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.972559 (E_RNA) where: Base-Base interactions energy: -325.877 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.604 local terms energy: -180.491706 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: -99.000 (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: 242 Temperature: 1.300000 Total energy: -645.442717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.442717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.442717 (E_RNA) where: Base-Base interactions energy: -362.299 where: short stacking energy: -151.481 Base-Backbone interact. energy: 0.603 local terms energy: -184.746814 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -566.181754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.181754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.181754 (E_RNA) where: Base-Base interactions energy: -290.550 where: short stacking energy: -116.578 Base-Backbone interact. energy: -0.532 local terms energy: -176.100056 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -936.210559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.210559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.410559 (E_RNA) where: Base-Base interactions energy: -559.184 where: short stacking energy: -257.001 Base-Backbone interact. energy: -0.179 local terms energy: -276.048372 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -81.221 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -926.406912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.406912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.606912 (E_RNA) where: Base-Base interactions energy: -561.060 where: short stacking energy: -238.427 Base-Backbone interact. energy: -1.569 local terms energy: -262.978119 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -61.101 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -78.267 Dist. restrs. and SS energy: -100.800 (S_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: 243 Temperature: 1.000000 Total energy: -888.556487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.556487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.556487 (E_RNA) where: Base-Base interactions energy: -533.027 where: short stacking energy: -232.594 Base-Backbone interact. energy: -0.656 local terms energy: -255.873498 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -74.639 Dist. restrs. and SS energy: -99.000 (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: 243 Temperature: 1.050000 Total energy: -904.842416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.842416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.042416 (E_RNA) where: Base-Base interactions energy: -546.679 where: short stacking energy: -225.170 Base-Backbone interact. energy: -0.086 local terms energy: -257.277781 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -72.309 Dist. restrs. and SS energy: -100.800 (S_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: -844.783157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.783157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.983157 (E_RNA) where: Base-Base interactions energy: -502.551 where: short stacking energy: -220.589 Base-Backbone interact. energy: 0.490 local terms energy: -241.922099 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -66.409 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -822.499671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.499671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.499671 (E_RNA) where: Base-Base interactions energy: -488.005 where: short stacking energy: -198.120 Base-Backbone interact. energy: 1.452 local terms energy: -236.946549 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -66.283 Dist. restrs. and SS energy: -99.000 (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: 243 Temperature: 1.200000 Total energy: -792.201523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.201523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.801523 (E_RNA) where: Base-Base interactions energy: -457.983 where: short stacking energy: -198.758 Base-Backbone interact. energy: -0.454 local terms energy: -238.364658 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -64.321 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -633.752138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.752138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.952138 (E_RNA) where: Base-Base interactions energy: -366.473 where: short stacking energy: -154.854 Base-Backbone interact. energy: -1.387 local terms energy: -174.092194 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -598.423200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.423200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.423200 (E_RNA) where: Base-Base interactions energy: -320.611 where: short stacking energy: -126.594 Base-Backbone interact. energy: -0.655 local terms energy: -178.157417 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -576.526522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.526522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.526522 (E_RNA) where: Base-Base interactions energy: -294.978 where: short stacking energy: -124.622 Base-Backbone interact. energy: 0.135 local terms energy: -182.683290 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -935.839482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.839482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.639482 (E_RNA) where: Base-Base interactions energy: -573.579 where: short stacking energy: -246.402 Base-Backbone interact. energy: -0.186 local terms energy: -264.873692 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -80.544 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -927.466178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.466178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.666178 (E_RNA) where: Base-Base interactions energy: -557.565 where: short stacking energy: -238.287 Base-Backbone interact. energy: -0.542 local terms energy: -268.558901 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -75.011 Dist. restrs. and SS energy: -100.800 (S_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: 244 Temperature: 1.000000 Total energy: -908.800143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.800143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.000143 (E_RNA) where: Base-Base interactions energy: -549.741 where: short stacking energy: -224.701 Base-Backbone interact. energy: -0.481 local terms energy: -257.778665 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -74.410 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -881.460925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.460925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.660925 (E_RNA) where: Base-Base interactions energy: -527.656 where: short stacking energy: -231.009 Base-Backbone interact. energy: -0.087 local terms energy: -252.918094 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -77.892 Dist. restrs. and SS energy: -100.800 (S_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: 244 Temperature: 1.100000 Total energy: -803.630480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.630480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.630480 (E_RNA) where: Base-Base interactions energy: -469.827 where: short stacking energy: -202.800 Base-Backbone interact. energy: 0.390 local terms energy: -235.193686 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -63.856 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -802.654542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.654542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.654542 (E_RNA) where: Base-Base interactions energy: -469.911 where: short stacking energy: -194.865 Base-Backbone interact. energy: 0.609 local terms energy: -234.352990 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -64.085 Dist. restrs. and SS energy: -99.000 (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: 244 Temperature: 1.200000 Total energy: -777.132844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.132844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.932844 (E_RNA) where: Base-Base interactions energy: -441.388 where: short stacking energy: -189.428 Base-Backbone interact. energy: -0.094 local terms energy: -238.450633 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -65.706 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -632.465400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.465400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.665400 (E_RNA) where: Base-Base interactions energy: -344.026 where: short stacking energy: -144.396 Base-Backbone interact. energy: -0.158 local terms energy: -187.481665 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -601.432550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.432550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.432550 (E_RNA) where: Base-Base interactions energy: -328.332 where: short stacking energy: -140.752 Base-Backbone interact. energy: -1.710 local terms energy: -172.390037 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: -99.000 (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: 244 Temperature: 1.350000 Total energy: -573.556653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.556653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.756653 (E_RNA) where: Base-Base interactions energy: -291.479 where: short stacking energy: -129.720 Base-Backbone interact. energy: -0.444 local terms energy: -180.833808 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: -100.800 (S_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: 245 Temperature: 0.900000 Total energy: -923.534386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.534386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.734386 (E_RNA) where: Base-Base interactions energy: -550.557 where: short stacking energy: -246.793 Base-Backbone interact. energy: -0.245 local terms energy: -271.932518 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -74.993 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -925.537844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.537844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.737844 (E_RNA) where: Base-Base interactions energy: -556.973 where: short stacking energy: -231.136 Base-Backbone interact. energy: -0.071 local terms energy: -267.694787 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -78.986 Dist. restrs. and SS energy: -100.800 (S_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: 245 Temperature: 1.000000 Total energy: -897.270658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.270658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.870658 (E_RNA) where: Base-Base interactions energy: -545.420 where: short stacking energy: -219.070 Base-Backbone interact. energy: -0.095 local terms energy: -256.355080 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -73.693 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -858.918502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.918502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.918502 (E_RNA) where: Base-Base interactions energy: -514.308 where: short stacking energy: -219.076 Base-Backbone interact. energy: 1.988 local terms energy: -247.598100 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -68.900 Dist. restrs. and SS energy: -99.000 (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: 245 Temperature: 1.100000 Total energy: -832.320235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.320235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.920235 (E_RNA) where: Base-Base interactions energy: -513.692 where: short stacking energy: -223.851 Base-Backbone interact. energy: -0.484 local terms energy: -222.744154 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -68.304 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -791.436004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.436004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.636004 (E_RNA) where: Base-Base interactions energy: -471.138 where: short stacking energy: -195.475 Base-Backbone interact. energy: -0.320 local terms energy: -219.178290 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -781.220094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.220094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.220094 (E_RNA) where: Base-Base interactions energy: -465.130 where: short stacking energy: -188.036 Base-Backbone interact. energy: -0.089 local terms energy: -217.000889 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -59.917 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -623.223732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.223732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.023732 (E_RNA) where: Base-Base interactions energy: -339.674 where: short stacking energy: -158.968 Base-Backbone interact. energy: 5.365 local terms energy: -200.714894 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: -88.200 (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: 245 Temperature: 1.300000 Total energy: -624.214460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.214460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.214460 (E_RNA) where: Base-Base interactions energy: -344.050 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.561 local terms energy: -180.603545 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: -99.000 (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: 245 Temperature: 1.350000 Total energy: -558.372881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.372881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.572881 (E_RNA) where: Base-Base interactions energy: -291.844 where: short stacking energy: -126.516 Base-Backbone interact. energy: 0.479 local terms energy: -166.207842 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: -100.800 (S_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: 246 Temperature: 0.900000 Total energy: -928.457770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.457770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.657770 (E_RNA) where: Base-Base interactions energy: -564.121 where: short stacking energy: -250.722 Base-Backbone interact. energy: -0.470 local terms energy: -263.067215 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -56.257 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -77.727 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -909.361463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.361463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.561463 (E_RNA) where: Base-Base interactions energy: -539.269 where: short stacking energy: -226.077 Base-Backbone interact. energy: -0.462 local terms energy: -268.830456 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -78.155 Dist. restrs. and SS energy: -100.800 (S_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: 246 Temperature: 1.000000 Total energy: -921.584888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.584888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.584888 (E_RNA) where: Base-Base interactions energy: -563.048 where: short stacking energy: -247.165 Base-Backbone interact. energy: -0.009 local terms energy: -259.527395 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -76.954 Dist. restrs. and SS energy: -99.000 (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: 246 Temperature: 1.050000 Total energy: -845.635496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.635496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.835496 (E_RNA) where: Base-Base interactions energy: -512.879 where: short stacking energy: -206.015 Base-Backbone interact. energy: 0.853 local terms energy: -232.810256 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: -100.800 (S_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: 246 Temperature: 1.100000 Total energy: -799.332288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.332288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.332288 (E_RNA) where: Base-Base interactions energy: -464.574 where: short stacking energy: -194.725 Base-Backbone interact. energy: -0.314 local terms energy: -235.444076 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -65.159 Dist. restrs. and SS energy: -99.000 (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: 246 Temperature: 1.150000 Total energy: -835.651266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.651266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.851266 (E_RNA) where: Base-Base interactions energy: -497.275 where: short stacking energy: -204.291 Base-Backbone interact. energy: -0.504 local terms energy: -237.071940 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -69.200 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -809.872766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.872766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.872766 (E_RNA) where: Base-Base interactions energy: -493.319 where: short stacking energy: -210.270 Base-Backbone interact. energy: -1.077 local terms energy: -216.476711 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -71.101 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -668.369829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.369829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.569829 (E_RNA) where: Base-Base interactions energy: -369.320 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.163 local terms energy: -198.086841 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -624.666359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.666359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.866359 (E_RNA) where: Base-Base interactions energy: -330.403 where: short stacking energy: -145.126 Base-Backbone interact. energy: -0.003 local terms energy: -193.459641 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -552.686997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.686997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.486997 (E_RNA) where: Base-Base interactions energy: -274.037 where: short stacking energy: -116.017 Base-Backbone interact. energy: 0.535 local terms energy: -181.984995 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -939.240092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.240092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.240092 (E_RNA) where: Base-Base interactions energy: -568.110 where: short stacking energy: -238.755 Base-Backbone interact. energy: 0.203 local terms energy: -272.332615 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -82.187 Dist. restrs. and SS energy: -99.000 (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: 247 Temperature: 0.950000 Total energy: -918.272474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.272474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.472474 (E_RNA) where: Base-Base interactions energy: -553.655 where: short stacking energy: -245.280 Base-Backbone interact. energy: -0.492 local terms energy: -263.324964 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -81.901 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -897.824148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.824148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.824148 (E_RNA) where: Base-Base interactions energy: -540.952 where: short stacking energy: -242.579 Base-Backbone interact. energy: -0.190 local terms energy: -257.681549 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -76.883 Dist. restrs. and SS energy: -99.000 (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: -876.896586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.896586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.896586 (E_RNA) where: Base-Base interactions energy: -530.167 where: short stacking energy: -233.486 Base-Backbone interact. energy: -0.635 local terms energy: -247.095299 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -69.042 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -809.870908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.870908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.870908 (E_RNA) where: Base-Base interactions energy: -480.140 where: short stacking energy: -204.651 Base-Backbone interact. energy: -0.316 local terms energy: -230.414475 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: -99.000 (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: 247 Temperature: 1.150000 Total energy: -813.168295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.168295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.168295 (E_RNA) where: Base-Base interactions energy: -487.789 where: short stacking energy: -216.144 Base-Backbone interact. energy: -0.462 local terms energy: -225.917897 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -64.164 Dist. restrs. and SS energy: -99.000 (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: 247 Temperature: 1.200000 Total energy: -781.088532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.088532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.288532 (E_RNA) where: Base-Base interactions energy: -467.686 where: short stacking energy: -181.877 Base-Backbone interact. energy: -0.451 local terms energy: -212.152335 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -679.030812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.030812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.030812 (E_RNA) where: Base-Base interactions energy: -380.190 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.169 local terms energy: -199.672510 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -613.268771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.268771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.068771 (E_RNA) where: Base-Base interactions energy: -337.258 where: short stacking energy: -140.276 Base-Backbone interact. energy: -0.351 local terms energy: -178.459988 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -553.028468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.028468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.828468 (E_RNA) where: Base-Base interactions energy: -307.780 where: short stacking energy: -117.486 Base-Backbone interact. energy: 1.756 local terms energy: -149.803890 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -16.047 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -935.208114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.208114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.008114 (E_RNA) where: Base-Base interactions energy: -561.734 where: short stacking energy: -245.517 Base-Backbone interact. energy: -0.109 local terms energy: -276.164297 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -81.885 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -895.921158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.921158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.121158 (E_RNA) where: Base-Base interactions energy: -551.924 where: short stacking energy: -238.917 Base-Backbone interact. energy: -1.004 local terms energy: -242.192690 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -78.425 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -906.818995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.818995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.818995 (E_RNA) where: Base-Base interactions energy: -549.069 where: short stacking energy: -244.910 Base-Backbone interact. energy: -0.707 local terms energy: -258.043827 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -55.072 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -79.639 Dist. restrs. and SS energy: -99.000 (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: 248 Temperature: 1.050000 Total energy: -888.545304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.545304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.745304 (E_RNA) where: Base-Base interactions energy: -547.342 where: short stacking energy: -227.892 Base-Backbone interact. energy: -0.610 local terms energy: -239.793390 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: -100.800 (S_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: -822.142700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.142700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.942700 (E_RNA) where: Base-Base interactions energy: -475.170 where: short stacking energy: -202.073 Base-Backbone interact. energy: -0.470 local terms energy: -249.302749 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -73.490 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -869.361888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.361888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.761888 (E_RNA) where: Base-Base interactions energy: -538.832 where: short stacking energy: -207.450 Base-Backbone interact. energy: -0.827 local terms energy: -236.103117 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -72.237 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -698.532877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.532877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.532877 (E_RNA) where: Base-Base interactions energy: -386.472 where: short stacking energy: -165.844 Base-Backbone interact. energy: 1.375 local terms energy: -214.436143 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -747.183503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.183503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.383503 (E_RNA) where: Base-Base interactions energy: -441.018 where: short stacking energy: -180.769 Base-Backbone interact. energy: -0.328 local terms energy: -205.037532 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -56.269 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -620.037827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.037827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.837827 (E_RNA) where: Base-Base interactions energy: -339.424 where: short stacking energy: -146.385 Base-Backbone interact. energy: -1.139 local terms energy: -182.274929 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -568.640617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.640617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.840617 (E_RNA) where: Base-Base interactions energy: -294.029 where: short stacking energy: -117.962 Base-Backbone interact. energy: 1.560 local terms energy: -175.371496 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: -100.800 (S_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: 249 Temperature: 0.900000 Total energy: -940.294645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.294645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.294645 (E_RNA) where: Base-Base interactions energy: -569.625 where: short stacking energy: -253.102 Base-Backbone interact. energy: -0.094 local terms energy: -271.576191 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -83.322 Dist. restrs. and SS energy: -99.000 (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: 249 Temperature: 0.950000 Total energy: -928.739764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.739764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.939764 (E_RNA) where: Base-Base interactions energy: -562.403 where: short stacking energy: -238.288 Base-Backbone interact. energy: -0.604 local terms energy: -264.932975 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -75.781 Dist. restrs. and SS energy: -100.800 (S_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: 249 Temperature: 1.000000 Total energy: -911.839717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.839717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.039717 (E_RNA) where: Base-Base interactions energy: -543.842 where: short stacking energy: -241.491 Base-Backbone interact. energy: -0.043 local terms energy: -267.154317 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -81.460 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -868.917042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.917042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.917042 (E_RNA) where: Base-Base interactions energy: -528.989 where: short stacking energy: -223.784 Base-Backbone interact. energy: -0.073 local terms energy: -240.854801 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -62.706 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -857.528659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.528659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.728659 (E_RNA) where: Base-Base interactions energy: -512.413 where: short stacking energy: -233.218 Base-Backbone interact. energy: 0.158 local terms energy: -244.473727 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -70.816 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -844.386404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.386404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.386404 (E_RNA) where: Base-Base interactions energy: -513.769 where: short stacking energy: -228.502 Base-Backbone interact. energy: -1.374 local terms energy: -230.243543 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -75.463 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -688.929510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.929510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.929510 (E_RNA) where: Base-Base interactions energy: -382.181 where: short stacking energy: -163.138 Base-Backbone interact. energy: 1.671 local terms energy: -209.418705 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -675.473916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.473916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.473916 (E_RNA) where: Base-Base interactions energy: -385.847 where: short stacking energy: -158.708 Base-Backbone interact. energy: 0.547 local terms energy: -191.173953 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -615.816912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.816912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.816912 (E_RNA) where: Base-Base interactions energy: -325.597 where: short stacking energy: -138.063 Base-Backbone interact. energy: -2.050 local terms energy: -189.169720 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: -99.000 (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: 249 Temperature: 1.350000 Total energy: -591.824940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.824940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.224940 (E_RNA) where: Base-Base interactions energy: -319.933 where: short stacking energy: -127.770 Base-Backbone interact. energy: 2.007 local terms energy: -180.299647 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -945.657196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.657196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.857196 (E_RNA) where: Base-Base interactions energy: -570.274 where: short stacking energy: -255.546 Base-Backbone interact. energy: 0.610 local terms energy: -275.193787 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -85.454 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -921.044079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.044079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.244079 (E_RNA) where: Base-Base interactions energy: -551.991 where: short stacking energy: -247.499 Base-Backbone interact. energy: 0.031 local terms energy: -268.283884 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -78.879 Dist. restrs. and SS energy: -100.800 (S_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: 250 Temperature: 1.000000 Total energy: -906.387299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.387299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.387299 (E_RNA) where: Base-Base interactions energy: -548.532 where: short stacking energy: -233.918 Base-Backbone interact. energy: -0.747 local terms energy: -258.108105 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -75.247 Dist. restrs. and SS energy: -99.000 (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: 250 Temperature: 1.050000 Total energy: -860.930098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.930098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.730098 (E_RNA) where: Base-Base interactions energy: -505.351 where: short stacking energy: -239.116 Base-Backbone interact. energy: -0.277 local terms energy: -258.101858 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -81.544 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -851.969276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.969276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.969276 (E_RNA) where: Base-Base interactions energy: -515.198 where: short stacking energy: -223.805 Base-Backbone interact. energy: -0.604 local terms energy: -237.167247 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -69.319 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -822.863644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.863644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.863644 (E_RNA) where: Base-Base interactions energy: -484.267 where: short stacking energy: -209.320 Base-Backbone interact. energy: -0.113 local terms energy: -239.483525 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -60.458 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -68.759 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -727.480270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.480270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.480270 (E_RNA) where: Base-Base interactions energy: -418.672 where: short stacking energy: -181.818 Base-Backbone interact. energy: 1.198 local terms energy: -211.005423 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -659.890096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.890096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.090096 (E_RNA) where: Base-Base interactions energy: -359.448 where: short stacking energy: -159.945 Base-Backbone interact. energy: -1.227 local terms energy: -198.415190 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -617.206544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.206544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.006544 (E_RNA) where: Base-Base interactions energy: -324.692 where: short stacking energy: -135.529 Base-Backbone interact. energy: -1.786 local terms energy: -193.528467 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -560.316304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.316304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.516304 (E_RNA) where: Base-Base interactions energy: -298.532 where: short stacking energy: -120.237 Base-Backbone interact. energy: -0.029 local terms energy: -160.955046 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: -100.800 (S_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: 251 Temperature: 0.900000 Total energy: -934.632444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.632444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.832444 (E_RNA) where: Base-Base interactions energy: -566.125 where: short stacking energy: -240.547 Base-Backbone interact. energy: 0.666 local terms energy: -268.373141 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -82.491 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -919.095972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.095972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.095972 (E_RNA) where: Base-Base interactions energy: -547.189 where: short stacking energy: -239.072 Base-Backbone interact. energy: -0.227 local terms energy: -272.680176 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -75.393 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -898.971395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.971395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.171395 (E_RNA) where: Base-Base interactions energy: -544.516 where: short stacking energy: -233.426 Base-Backbone interact. energy: -0.349 local terms energy: -253.307082 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -70.844 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -868.931939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.931939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.131939 (E_RNA) where: Base-Base interactions energy: -522.285 where: short stacking energy: -224.433 Base-Backbone interact. energy: -0.362 local terms energy: -245.485518 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -69.719 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -840.992811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.992811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.592811 (E_RNA) where: Base-Base interactions energy: -504.192 where: short stacking energy: -218.680 Base-Backbone interact. energy: -0.596 local terms energy: -240.805065 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -78.376 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -806.157228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.157228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.557228 (E_RNA) where: Base-Base interactions energy: -487.152 where: short stacking energy: -205.256 Base-Backbone interact. energy: 0.399 local terms energy: -225.804785 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -708.005168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.005168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.005168 (E_RNA) where: Base-Base interactions energy: -393.334 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.274 local terms energy: -215.396882 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -53.389 Dist. restrs. and SS energy: -99.000 (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: 251 Temperature: 1.250000 Total energy: -618.301174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.301174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.301174 (E_RNA) where: Base-Base interactions energy: -341.102 where: short stacking energy: -133.983 Base-Backbone interact. energy: -0.585 local terms energy: -177.614278 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: -99.000 (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: 251 Temperature: 1.300000 Total energy: -727.642900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.642900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.642900 (E_RNA) where: Base-Base interactions energy: -419.781 where: short stacking energy: -168.488 Base-Backbone interact. energy: -1.426 local terms energy: -207.436377 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -568.400391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.400391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.600391 (E_RNA) where: Base-Base interactions energy: -301.906 where: short stacking energy: -121.800 Base-Backbone interact. energy: 2.163 local terms energy: -167.857202 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: -100.800 (S_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: 252 Temperature: 0.900000 Total energy: -946.818572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.818572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.618572 (E_RNA) where: Base-Base interactions energy: -571.007 where: short stacking energy: -233.996 Base-Backbone interact. energy: -1.610 local terms energy: -277.002157 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -78.273 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -919.575737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.575737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.775737 (E_RNA) where: Base-Base interactions energy: -562.415 where: short stacking energy: -247.793 Base-Backbone interact. energy: -0.196 local terms energy: -256.164937 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -78.219 Dist. restrs. and SS energy: -100.800 (S_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: 252 Temperature: 1.000000 Total energy: -907.987865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.987865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.187865 (E_RNA) where: Base-Base interactions energy: -546.546 where: short stacking energy: -221.356 Base-Backbone interact. energy: -0.329 local terms energy: -260.312795 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -75.986 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -854.974779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.974779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.174779 (E_RNA) where: Base-Base interactions energy: -517.920 where: short stacking energy: -204.825 Base-Backbone interact. energy: -0.297 local terms energy: -235.957474 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -69.402 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -859.876731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.876731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.676731 (E_RNA) where: Base-Base interactions energy: -515.802 where: short stacking energy: -223.376 Base-Backbone interact. energy: -1.087 local terms energy: -245.787378 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -56.742 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -77.105 Dist. restrs. and SS energy: -97.200 (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: 252 Temperature: 1.150000 Total energy: -822.191932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.191932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.391932 (E_RNA) where: Base-Base interactions energy: -494.719 where: short stacking energy: -202.662 Base-Backbone interact. energy: 0.434 local terms energy: -227.106574 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -65.222 Dist. restrs. and SS energy: -100.800 (S_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: 252 Temperature: 1.200000 Total energy: -707.595617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.595617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.795617 (E_RNA) where: Base-Base interactions energy: -405.036 where: short stacking energy: -160.348 Base-Backbone interact. energy: 1.885 local terms energy: -203.644046 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -613.327218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.327218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.327218 (E_RNA) where: Base-Base interactions energy: -326.516 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.406 local terms energy: -187.405300 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: -99.000 (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: 252 Temperature: 1.300000 Total energy: -674.314007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.314007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.314007 (E_RNA) where: Base-Base interactions energy: -397.094 where: short stacking energy: -150.005 Base-Backbone interact. energy: -0.644 local terms energy: -177.575810 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -583.781649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.781649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.781649 (E_RNA) where: Base-Base interactions energy: -324.051 where: short stacking energy: -142.645 Base-Backbone interact. energy: -0.397 local terms energy: -160.333702 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -936.531668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.531668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.531668 (E_RNA) where: Base-Base interactions energy: -555.254 where: short stacking energy: -255.017 Base-Backbone interact. energy: -0.499 local terms energy: -281.778436 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -79.337 Dist. restrs. and SS energy: -99.000 (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: 253 Temperature: 0.950000 Total energy: -909.838959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.838959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.638959 (E_RNA) where: Base-Base interactions energy: -544.302 where: short stacking energy: -235.497 Base-Backbone interact. energy: -0.539 local terms energy: -267.798560 where: bonds (distance) C4'-P energy: -57.357 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -76.494 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -891.811443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.811443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.811443 (E_RNA) where: Base-Base interactions energy: -539.511 where: short stacking energy: -232.331 Base-Backbone interact. energy: -0.173 local terms energy: -253.127556 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -78.511 Dist. restrs. and SS energy: -99.000 (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: 253 Temperature: 1.050000 Total energy: -855.639892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.639892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.839892 (E_RNA) where: Base-Base interactions energy: -505.340 where: short stacking energy: -207.273 Base-Backbone interact. energy: -0.909 local terms energy: -248.590680 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -39.522 tors. eta vs tors. theta energy: -63.494 Dist. restrs. and SS energy: -100.800 (S_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: 253 Temperature: 1.100000 Total energy: -841.652887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.652887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.652887 (E_RNA) where: Base-Base interactions energy: -489.728 where: short stacking energy: -208.781 Base-Backbone interact. energy: 2.578 local terms energy: -255.502576 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -71.032 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -819.285531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.285531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.285531 (E_RNA) where: Base-Base interactions energy: -501.137 where: short stacking energy: -216.415 Base-Backbone interact. energy: 0.201 local terms energy: -219.349253 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -66.936 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -697.801505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.801505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.801505 (E_RNA) where: Base-Base interactions energy: -403.948 where: short stacking energy: -176.582 Base-Backbone interact. energy: 1.323 local terms energy: -196.176468 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -694.998658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.998658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.798658 (E_RNA) where: Base-Base interactions energy: -385.585 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.873 local terms energy: -211.340623 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -56.011 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -592.969122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.769122 (E_RNA) where: Base-Base interactions energy: -314.332 where: short stacking energy: -138.978 Base-Backbone interact. energy: -0.699 local terms energy: -180.738316 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -561.516594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.516594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.916594 (E_RNA) where: Base-Base interactions energy: -288.746 where: short stacking energy: -118.166 Base-Backbone interact. energy: -0.426 local terms energy: -178.744516 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -939.567964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.567964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.767964 (E_RNA) where: Base-Base interactions energy: -568.245 where: short stacking energy: -258.191 Base-Backbone interact. energy: -0.553 local terms energy: -269.970582 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -83.343 Dist. restrs. and SS energy: -100.800 (S_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: 254 Temperature: 0.950000 Total energy: -914.708892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.708892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.508892 (E_RNA) where: Base-Base interactions energy: -549.845 where: short stacking energy: -245.754 Base-Backbone interact. energy: 1.046 local terms energy: -268.709778 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -57.455 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -81.163 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -897.335755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.335755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.535755 (E_RNA) where: Base-Base interactions energy: -539.024 where: short stacking energy: -237.104 Base-Backbone interact. energy: -0.180 local terms energy: -257.332266 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -79.976 Dist. restrs. and SS energy: -100.800 (S_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: -875.919071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.919071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.119071 (E_RNA) where: Base-Base interactions energy: -520.470 where: short stacking energy: -213.599 Base-Backbone interact. energy: -1.017 local terms energy: -253.631971 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -63.921 Dist. restrs. and SS energy: -100.800 (S_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: 254 Temperature: 1.100000 Total energy: -851.932549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.932549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.132549 (E_RNA) where: Base-Base interactions energy: -509.288 where: short stacking energy: -197.130 Base-Backbone interact. energy: -0.886 local terms energy: -240.958461 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -74.295 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -796.685364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.685364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.685364 (E_RNA) where: Base-Base interactions energy: -465.718 where: short stacking energy: -197.991 Base-Backbone interact. energy: -1.160 local terms energy: -230.807445 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -59.060 Dist. restrs. and SS energy: -99.000 (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: 254 Temperature: 1.200000 Total energy: -683.301641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.301641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.301641 (E_RNA) where: Base-Base interactions energy: -383.748 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.339 local terms energy: -200.214446 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -686.811837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.811837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.811837 (E_RNA) where: Base-Base interactions energy: -382.867 where: short stacking energy: -164.172 Base-Backbone interact. energy: 0.150 local terms energy: -205.095607 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -53.675 Dist. restrs. and SS energy: -99.000 (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: 254 Temperature: 1.300000 Total energy: -627.908480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.908480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.108480 (E_RNA) where: Base-Base interactions energy: -341.548 where: short stacking energy: -135.272 Base-Backbone interact. energy: 0.496 local terms energy: -186.056714 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -555.479580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.479580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.479580 (E_RNA) where: Base-Base interactions energy: -284.584 where: short stacking energy: -124.534 Base-Backbone interact. energy: 0.197 local terms energy: -172.091847 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -930.585160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.585160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.785160 (E_RNA) where: Base-Base interactions energy: -557.324 where: short stacking energy: -251.511 Base-Backbone interact. energy: -0.316 local terms energy: -272.145161 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -84.845 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -919.952442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.952442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.152442 (E_RNA) where: Base-Base interactions energy: -561.616 where: short stacking energy: -252.750 Base-Backbone interact. energy: -0.041 local terms energy: -257.495190 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -84.114 Dist. restrs. and SS energy: -100.800 (S_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: 255 Temperature: 1.000000 Total energy: -878.260954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.260954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.260954 (E_RNA) where: Base-Base interactions energy: -531.791 where: short stacking energy: -232.257 Base-Backbone interact. energy: -0.023 local terms energy: -247.446206 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -70.162 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -871.494333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.494333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.494333 (E_RNA) where: Base-Base interactions energy: -521.468 where: short stacking energy: -222.415 Base-Backbone interact. energy: -0.284 local terms energy: -250.742837 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -71.001 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -861.265004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.265004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.465004 (E_RNA) where: Base-Base interactions energy: -502.264 where: short stacking energy: -201.849 Base-Backbone interact. energy: -0.468 local terms energy: -257.733008 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -70.770 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -802.731598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.731598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.731598 (E_RNA) where: Base-Base interactions energy: -477.321 where: short stacking energy: -192.867 Base-Backbone interact. energy: -0.195 local terms energy: -226.215768 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -62.128 Dist. restrs. and SS energy: -99.000 (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: 255 Temperature: 1.200000 Total energy: -738.887944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.887944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.887944 (E_RNA) where: Base-Base interactions energy: -436.170 where: short stacking energy: -180.264 Base-Backbone interact. energy: -0.539 local terms energy: -203.178444 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -53.538 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -665.105675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.105675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.105675 (E_RNA) where: Base-Base interactions energy: -366.738 where: short stacking energy: -151.601 Base-Backbone interact. energy: -0.586 local terms energy: -198.781115 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: -99.000 (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: 255 Temperature: 1.300000 Total energy: -612.680019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.680019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.080019 (E_RNA) where: Base-Base interactions energy: -338.918 where: short stacking energy: -150.178 Base-Backbone interact. energy: -2.152 local terms energy: -178.010620 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -575.372740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.372740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.572740 (E_RNA) where: Base-Base interactions energy: -293.980 where: short stacking energy: -118.585 Base-Backbone interact. energy: 4.354 local terms energy: -184.946650 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: -100.800 (S_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: 256 Temperature: 0.900000 Total energy: -935.656282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.656282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.656282 (E_RNA) where: Base-Base interactions energy: -564.083 where: short stacking energy: -257.093 Base-Backbone interact. energy: -0.209 local terms energy: -272.364631 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -85.183 Dist. restrs. and SS energy: -99.000 (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: 256 Temperature: 0.950000 Total energy: -917.573580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.573580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.773580 (E_RNA) where: Base-Base interactions energy: -546.255 where: short stacking energy: -235.528 Base-Backbone interact. energy: -0.252 local terms energy: -270.267075 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -82.744 Dist. restrs. and SS energy: -100.800 (S_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: 256 Temperature: 1.000000 Total energy: -896.811193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.811193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.611193 (E_RNA) where: Base-Base interactions energy: -537.220 where: short stacking energy: -239.404 Base-Backbone interact. energy: -0.174 local terms energy: -262.217159 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -82.151 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -892.548720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.548720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.348720 (E_RNA) where: Base-Base interactions energy: -545.140 where: short stacking energy: -233.728 Base-Backbone interact. energy: -0.311 local terms energy: -249.897567 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -71.301 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -861.159222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.159222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.359222 (E_RNA) where: Base-Base interactions energy: -519.670 where: short stacking energy: -221.379 Base-Backbone interact. energy: -0.260 local terms energy: -240.429843 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -68.459 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -792.148135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.148135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.148135 (E_RNA) where: Base-Base interactions energy: -457.868 where: short stacking energy: -186.794 Base-Backbone interact. energy: 2.770 local terms energy: -238.049448 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -67.390 Dist. restrs. and SS energy: -99.000 (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: 256 Temperature: 1.200000 Total energy: -783.097445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.097445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.897445 (E_RNA) where: Base-Base interactions energy: -453.464 where: short stacking energy: -173.411 Base-Backbone interact. energy: -0.503 local terms energy: -231.930053 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -660.658596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.658596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.658596 (E_RNA) where: Base-Base interactions energy: -381.915 where: short stacking energy: -155.874 Base-Backbone interact. energy: 1.759 local terms energy: -181.502881 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -579.227547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.227547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.027547 (E_RNA) where: Base-Base interactions energy: -321.855 where: short stacking energy: -142.221 Base-Backbone interact. energy: -0.064 local terms energy: -160.108116 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -612.522037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.522037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.522037 (E_RNA) where: Base-Base interactions energy: -317.356 where: short stacking energy: -134.747 Base-Backbone interact. energy: -0.292 local terms energy: -195.874246 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -942.946762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.946762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.946762 (E_RNA) where: Base-Base interactions energy: -573.034 where: short stacking energy: -241.006 Base-Backbone interact. energy: -0.233 local terms energy: -270.680216 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -82.169 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -919.595494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.595494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.795494 (E_RNA) where: Base-Base interactions energy: -549.931 where: short stacking energy: -237.553 Base-Backbone interact. energy: -0.152 local terms energy: -268.712415 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -80.267 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -901.657333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.657333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.857333 (E_RNA) where: Base-Base interactions energy: -542.775 where: short stacking energy: -229.355 Base-Backbone interact. energy: -0.479 local terms energy: -257.603239 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -82.862 Dist. restrs. and SS energy: -100.800 (S_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: 257 Temperature: 1.050000 Total energy: -867.402995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.402995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.602995 (E_RNA) where: Base-Base interactions energy: -524.246 where: short stacking energy: -221.324 Base-Backbone interact. energy: -0.046 local terms energy: -242.311107 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -71.213 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -845.474722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.474722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.674722 (E_RNA) where: Base-Base interactions energy: -502.669 where: short stacking energy: -208.914 Base-Backbone interact. energy: -0.815 local terms energy: -241.190499 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -64.576 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -798.056634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.056634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.256634 (E_RNA) where: Base-Base interactions energy: -469.327 where: short stacking energy: -199.646 Base-Backbone interact. energy: -0.804 local terms energy: -227.126467 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -59.163 Dist. restrs. and SS energy: -100.800 (S_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: 257 Temperature: 1.200000 Total energy: -788.094014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.094014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.294014 (E_RNA) where: Base-Base interactions energy: -467.762 where: short stacking energy: -204.572 Base-Backbone interact. energy: 0.996 local terms energy: -220.528156 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -60.166 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -608.165206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.165206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.365206 (E_RNA) where: Base-Base interactions energy: -316.500 where: short stacking energy: -127.224 Base-Backbone interact. energy: -0.858 local terms energy: -190.007066 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -30.299 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -573.078397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.078397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.678397 (E_RNA) where: Base-Base interactions energy: -312.427 where: short stacking energy: -121.888 Base-Backbone interact. energy: 2.456 local terms energy: -167.706734 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -586.686614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.686614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.286614 (E_RNA) where: Base-Base interactions energy: -310.064 where: short stacking energy: -128.353 Base-Backbone interact. energy: 1.500 local terms energy: -182.723131 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -952.540697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.540697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.740697 (E_RNA) where: Base-Base interactions energy: -572.384 where: short stacking energy: -256.313 Base-Backbone interact. energy: -1.213 local terms energy: -278.144053 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -80.933 Dist. restrs. and SS energy: -100.800 (S_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: 258 Temperature: 0.950000 Total energy: -920.033314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.033314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.033314 (E_RNA) where: Base-Base interactions energy: -551.305 where: short stacking energy: -237.930 Base-Backbone interact. energy: -0.167 local terms energy: -269.560703 where: bonds (distance) C4'-P energy: -57.406 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -81.289 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -883.360220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.360220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.960220 (E_RNA) where: Base-Base interactions energy: -529.170 where: short stacking energy: -226.799 Base-Backbone interact. energy: -0.771 local terms energy: -258.018967 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -74.292 Dist. restrs. and SS energy: -95.400 (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: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -885.320975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.320975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.320975 (E_RNA) where: Base-Base interactions energy: -533.747 where: short stacking energy: -221.692 Base-Backbone interact. energy: 1.423 local terms energy: -253.996954 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -72.998 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -865.612977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.612977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.612977 (E_RNA) where: Base-Base interactions energy: -518.401 where: short stacking energy: -214.901 Base-Backbone interact. energy: 0.196 local terms energy: -248.408344 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -68.877 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -819.460206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.460206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.460206 (E_RNA) where: Base-Base interactions energy: -492.650 where: short stacking energy: -209.711 Base-Backbone interact. energy: 1.822 local terms energy: -229.632395 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -63.333 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -789.812705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.812705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.812705 (E_RNA) where: Base-Base interactions energy: -468.024 where: short stacking energy: -199.892 Base-Backbone interact. energy: 0.233 local terms energy: -223.021819 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -64.697 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -604.674805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.674805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.674805 (E_RNA) where: Base-Base interactions energy: -311.572 where: short stacking energy: -136.574 Base-Backbone interact. energy: -0.336 local terms energy: -193.766787 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: -99.000 (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: 258 Temperature: 1.300000 Total energy: -628.642985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.642985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.242985 (E_RNA) where: Base-Base interactions energy: -343.362 where: short stacking energy: -141.116 Base-Backbone interact. energy: 0.424 local terms energy: -190.304482 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -602.090722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.090722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.090722 (E_RNA) where: Base-Base interactions energy: -324.954 where: short stacking energy: -144.872 Base-Backbone interact. energy: -0.207 local terms energy: -177.929418 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -939.817231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.817231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.017231 (E_RNA) where: Base-Base interactions energy: -560.805 where: short stacking energy: -262.009 Base-Backbone interact. energy: 0.391 local terms energy: -278.602776 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -89.363 Dist. restrs. and SS energy: -100.800 (S_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: 259 Temperature: 0.950000 Total energy: -914.964555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.964555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.764555 (E_RNA) where: Base-Base interactions energy: -557.216 where: short stacking energy: -246.912 Base-Backbone interact. energy: -0.343 local terms energy: -260.205838 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -80.049 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -907.594578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.594578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.794578 (E_RNA) where: Base-Base interactions energy: -543.664 where: short stacking energy: -232.886 Base-Backbone interact. energy: -0.058 local terms energy: -263.072683 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -75.789 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -876.329873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.329873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.929873 (E_RNA) where: Base-Base interactions energy: -534.477 where: short stacking energy: -226.158 Base-Backbone interact. energy: -0.623 local terms energy: -245.829727 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -78.909 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -863.156090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.156090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.356090 (E_RNA) where: Base-Base interactions energy: -519.639 where: short stacking energy: -223.668 Base-Backbone interact. energy: 0.512 local terms energy: -243.229193 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -68.007 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -803.150686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.150686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.750686 (E_RNA) where: Base-Base interactions energy: -470.014 where: short stacking energy: -204.441 Base-Backbone interact. energy: -0.598 local terms energy: -237.138788 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -67.620 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -760.337797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.337797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.337797 (E_RNA) where: Base-Base interactions energy: -450.178 where: short stacking energy: -197.538 Base-Backbone interact. energy: 0.931 local terms energy: -212.091320 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -65.119 Dist. restrs. and SS energy: -99.000 (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: 259 Temperature: 1.250000 Total energy: -666.853122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.853122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.253122 (E_RNA) where: Base-Base interactions energy: -369.521 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.221 local terms energy: -203.511771 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -615.464969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.464969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.664969 (E_RNA) where: Base-Base interactions energy: -345.999 where: short stacking energy: -147.231 Base-Backbone interact. energy: -0.578 local terms energy: -168.088180 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -613.600550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.600550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.400550 (E_RNA) where: Base-Base interactions energy: -334.929 where: short stacking energy: -142.867 Base-Backbone interact. energy: -0.361 local terms energy: -181.110885 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -939.891321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.891321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.091321 (E_RNA) where: Base-Base interactions energy: -569.109 where: short stacking energy: -253.379 Base-Backbone interact. energy: -1.139 local terms energy: -268.843611 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -82.899 Dist. restrs. and SS energy: -100.800 (S_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: 260 Temperature: 0.950000 Total energy: -923.553476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.553476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.753476 (E_RNA) where: Base-Base interactions energy: -547.190 where: short stacking energy: -239.270 Base-Backbone interact. energy: 0.557 local terms energy: -276.120335 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -76.488 Dist. restrs. and SS energy: -100.800 (S_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: 260 Temperature: 1.000000 Total energy: -892.673096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.673096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.873097 (E_RNA) where: Base-Base interactions energy: -548.432 where: short stacking energy: -224.585 Base-Backbone interact. energy: -0.249 local terms energy: -243.192251 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -71.130 Dist. restrs. and SS energy: -100.800 (S_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: 260 Temperature: 1.050000 Total energy: -875.525674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.525674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.725674 (E_RNA) where: Base-Base interactions energy: -524.666 where: short stacking energy: -232.912 Base-Backbone interact. energy: 3.011 local terms energy: -253.071189 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -78.012 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -851.328396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.328396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.528396 (E_RNA) where: Base-Base interactions energy: -504.380 where: short stacking energy: -223.634 Base-Backbone interact. energy: -0.766 local terms energy: -245.381737 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -70.947 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -784.227847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.227847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.227847 (E_RNA) where: Base-Base interactions energy: -458.220 where: short stacking energy: -192.622 Base-Backbone interact. energy: -0.266 local terms energy: -226.741871 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -749.538802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.538802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.738802 (E_RNA) where: Base-Base interactions energy: -427.531 where: short stacking energy: -175.471 Base-Backbone interact. energy: -0.467 local terms energy: -220.741044 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -57.543 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -671.053726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.053726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.053726 (E_RNA) where: Base-Base interactions energy: -379.222 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.997 local terms energy: -191.835380 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -602.252785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.252785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.452785 (E_RNA) where: Base-Base interactions energy: -346.979 where: short stacking energy: -148.792 Base-Backbone interact. energy: -0.314 local terms energy: -163.159446 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -574.522738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.522738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.522738 (E_RNA) where: Base-Base interactions energy: -317.792 where: short stacking energy: -128.280 Base-Backbone interact. energy: -0.524 local terms energy: -157.206507 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -941.202391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.202391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.002391 (E_RNA) where: Base-Base interactions energy: -567.842 where: short stacking energy: -254.036 Base-Backbone interact. energy: -0.257 local terms energy: -275.903374 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -84.212 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -927.602852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.602852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.802852 (E_RNA) where: Base-Base interactions energy: -562.798 where: short stacking energy: -234.709 Base-Backbone interact. energy: -0.534 local terms energy: -263.471762 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -79.509 Dist. restrs. and SS energy: -100.800 (S_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: 261 Temperature: 1.000000 Total energy: -876.132861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.132861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.132861 (E_RNA) where: Base-Base interactions energy: -522.816 where: short stacking energy: -231.025 Base-Backbone interact. energy: -0.062 local terms energy: -254.254900 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -74.637 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -872.046939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.046939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.246939 (E_RNA) where: Base-Base interactions energy: -525.588 where: short stacking energy: -220.688 Base-Backbone interact. energy: -0.240 local terms energy: -245.418956 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -73.236 Dist. restrs. and SS energy: -100.800 (S_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: -847.718756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.718756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.318756 (E_RNA) where: Base-Base interactions energy: -513.259 where: short stacking energy: -222.279 Base-Backbone interact. energy: -1.047 local terms energy: -238.012723 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -65.822 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -809.990701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.990701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.790701 (E_RNA) where: Base-Base interactions energy: -472.863 where: short stacking energy: -198.860 Base-Backbone interact. energy: 0.367 local terms energy: -240.295332 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -60.984 Dist. restrs. and SS energy: -97.200 (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: 261 Temperature: 1.200000 Total energy: -767.672044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.672044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.672044 (E_RNA) where: Base-Base interactions energy: -448.866 where: short stacking energy: -190.621 Base-Backbone interact. energy: -1.151 local terms energy: -218.655041 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: -99.000 (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: 261 Temperature: 1.250000 Total energy: -678.204334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.204334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.404334 (E_RNA) where: Base-Base interactions energy: -373.353 where: short stacking energy: -166.045 Base-Backbone interact. energy: 3.263 local terms energy: -207.313714 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -615.340342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.340342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.140342 (E_RNA) where: Base-Base interactions energy: -334.803 where: short stacking energy: -146.525 Base-Backbone interact. energy: -1.199 local terms energy: -182.138681 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -559.828876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.828876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.028876 (E_RNA) where: Base-Base interactions energy: -316.257 where: short stacking energy: -115.152 Base-Backbone interact. energy: -0.847 local terms energy: -141.925542 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -16.051 Dist. restrs. and SS energy: -100.800 (S_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: 262 Temperature: 0.900000 Total energy: -926.854617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.854617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.054617 (E_RNA) where: Base-Base interactions energy: -562.035 where: short stacking energy: -248.747 Base-Backbone interact. energy: -0.077 local terms energy: -263.942196 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -77.300 Dist. restrs. and SS energy: -100.800 (S_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: 262 Temperature: 0.950000 Total energy: -927.858989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.858989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.058989 (E_RNA) where: Base-Base interactions energy: -560.613 where: short stacking energy: -243.151 Base-Backbone interact. energy: -0.538 local terms energy: -265.907881 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -82.322 Dist. restrs. and SS energy: -100.800 (S_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: 262 Temperature: 1.000000 Total energy: -886.436778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.436778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.436778 (E_RNA) where: Base-Base interactions energy: -524.797 where: short stacking energy: -230.118 Base-Backbone interact. energy: -1.300 local terms energy: -261.339667 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -75.856 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -863.987801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.987801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.187801 (E_RNA) where: Base-Base interactions energy: -519.975 where: short stacking energy: -218.491 Base-Backbone interact. energy: -1.008 local terms energy: -242.205599 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -67.489 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -863.271410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.271410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.271410 (E_RNA) where: Base-Base interactions energy: -509.055 where: short stacking energy: -220.876 Base-Backbone interact. energy: 0.500 local terms energy: -255.716160 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -69.953 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -795.485639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.485639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.485639 (E_RNA) where: Base-Base interactions energy: -460.131 where: short stacking energy: -202.156 Base-Backbone interact. energy: -0.887 local terms energy: -235.467918 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -61.499 Dist. restrs. and SS energy: -99.000 (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: 262 Temperature: 1.200000 Total energy: -797.390530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.390530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.590530 (E_RNA) where: Base-Base interactions energy: -476.400 where: short stacking energy: -202.539 Base-Backbone interact. energy: -0.536 local terms energy: -219.654090 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -58.305 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -681.502999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.502999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.302999 (E_RNA) where: Base-Base interactions energy: -375.585 where: short stacking energy: -149.954 Base-Backbone interact. energy: -0.975 local terms energy: -207.742902 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: -97.200 (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: 262 Temperature: 1.300000 Total energy: -600.760232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.760232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.560232 (E_RNA) where: Base-Base interactions energy: -323.890 where: short stacking energy: -142.787 Base-Backbone interact. energy: 0.117 local terms energy: -179.786822 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -584.782072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.782072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.382072 (E_RNA) where: Base-Base interactions energy: -315.102 where: short stacking energy: -131.874 Base-Backbone interact. energy: -0.807 local terms energy: -173.473362 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -935.447835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.447835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.647835 (E_RNA) where: Base-Base interactions energy: -561.754 where: short stacking energy: -225.056 Base-Backbone interact. energy: -0.786 local terms energy: -272.108303 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -73.207 Dist. restrs. and SS energy: -100.800 (S_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: 263 Temperature: 0.950000 Total energy: -920.447204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.447204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.647204 (E_RNA) where: Base-Base interactions energy: -560.724 where: short stacking energy: -236.027 Base-Backbone interact. energy: -0.039 local terms energy: -258.884621 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -72.855 Dist. restrs. and SS energy: -100.800 (S_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: 263 Temperature: 1.000000 Total energy: -887.304836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.304836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.304836 (E_RNA) where: Base-Base interactions energy: -520.211 where: short stacking energy: -215.230 Base-Backbone interact. energy: -0.214 local terms energy: -267.880090 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -76.336 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -866.608779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.608779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.608779 (E_RNA) where: Base-Base interactions energy: -517.174 where: short stacking energy: -211.037 Base-Backbone interact. energy: -0.260 local terms energy: -250.174893 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -69.699 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -802.952488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.952488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.152488 (E_RNA) where: Base-Base interactions energy: -477.971 where: short stacking energy: -211.869 Base-Backbone interact. energy: -0.485 local terms energy: -223.696034 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -770.887484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.887484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.687484 (E_RNA) where: Base-Base interactions energy: -446.412 where: short stacking energy: -195.365 Base-Backbone interact. energy: -1.067 local terms energy: -226.208859 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -59.151 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -740.225877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.225877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.825877 (E_RNA) where: Base-Base interactions energy: -418.622 where: short stacking energy: -188.991 Base-Backbone interact. energy: -0.974 local terms energy: -225.228972 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -56.959 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -689.010667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.010667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.210667 (E_RNA) where: Base-Base interactions energy: -393.425 where: short stacking energy: -153.661 Base-Backbone interact. energy: 1.128 local terms energy: -195.913849 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -612.726557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.726557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.726557 (E_RNA) where: Base-Base interactions energy: -340.887 where: short stacking energy: -148.212 Base-Backbone interact. energy: 1.469 local terms energy: -174.308336 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -593.829646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.829646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.829646 (E_RNA) where: Base-Base interactions energy: -323.065 where: short stacking energy: -139.911 Base-Backbone interact. energy: -0.734 local terms energy: -171.030649 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -930.674349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.674349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.674349 (E_RNA) where: Base-Base interactions energy: -561.421 where: short stacking energy: -247.356 Base-Backbone interact. energy: -0.429 local terms energy: -269.824379 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -81.400 Dist. restrs. and SS energy: -99.000 (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: 264 Temperature: 0.950000 Total energy: -924.612448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.612448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.812448 (E_RNA) where: Base-Base interactions energy: -568.497 where: short stacking energy: -244.159 Base-Backbone interact. energy: -0.525 local terms energy: -254.789842 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -44.026 tors. eta vs tors. theta energy: -71.838 Dist. restrs. and SS energy: -100.800 (S_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: 264 Temperature: 1.000000 Total energy: -889.432023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.432023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.432023 (E_RNA) where: Base-Base interactions energy: -545.459 where: short stacking energy: -230.336 Base-Backbone interact. energy: -0.135 local terms energy: -244.838061 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -76.799 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -848.753206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.753206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.753206 (E_RNA) where: Base-Base interactions energy: -496.986 where: short stacking energy: -207.495 Base-Backbone interact. energy: -2.873 local terms energy: -249.893665 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -65.788 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -809.465598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.465598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.665598 (E_RNA) where: Base-Base interactions energy: -488.496 where: short stacking energy: -193.958 Base-Backbone interact. energy: -1.019 local terms energy: -219.150426 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -65.506 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -793.983319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.983319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.583319 (E_RNA) where: Base-Base interactions energy: -464.308 where: short stacking energy: -202.348 Base-Backbone interact. energy: 0.026 local terms energy: -234.301458 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -61.047 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -724.645944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.645944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.645944 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -162.067 Base-Backbone interact. energy: -1.075 local terms energy: -208.942511 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: -99.000 (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: 264 Temperature: 1.250000 Total energy: -676.543853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.543853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.743853 (E_RNA) where: Base-Base interactions energy: -367.511 where: short stacking energy: -161.139 Base-Backbone interact. energy: 1.064 local terms energy: -209.296523 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -639.550972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.550972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.750972 (E_RNA) where: Base-Base interactions energy: -372.120 where: short stacking energy: -150.386 Base-Backbone interact. energy: 0.145 local terms energy: -175.775960 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -590.362819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.362819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.362819 (E_RNA) where: Base-Base interactions energy: -320.820 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.454 local terms energy: -170.088406 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -929.810524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.810524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.010524 (E_RNA) where: Base-Base interactions energy: -575.111 where: short stacking energy: -246.379 Base-Backbone interact. energy: -0.099 local terms energy: -253.799837 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -76.886 Dist. restrs. and SS energy: -100.800 (S_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: 265 Temperature: 0.950000 Total energy: -914.362266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.362266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.562266 (E_RNA) where: Base-Base interactions energy: -545.269 where: short stacking energy: -242.269 Base-Backbone interact. energy: -0.401 local terms energy: -267.891538 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -61.375 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -73.289 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -890.565151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.565151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.565151 (E_RNA) where: Base-Base interactions energy: -542.065 where: short stacking energy: -227.795 Base-Backbone interact. energy: 0.766 local terms energy: -250.266898 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -75.648 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -783.940209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.940209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.140209 (E_RNA) where: Base-Base interactions energy: -462.986 where: short stacking energy: -188.686 Base-Backbone interact. energy: 0.497 local terms energy: -220.650914 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -55.955 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -872.482026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.482026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.082026 (E_RNA) where: Base-Base interactions energy: -530.722 where: short stacking energy: -221.111 Base-Backbone interact. energy: -0.077 local terms energy: -246.282548 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -73.493 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -796.065606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.065606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.265606 (E_RNA) where: Base-Base interactions energy: -460.589 where: short stacking energy: -189.175 Base-Backbone interact. energy: 1.680 local terms energy: -236.356462 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -62.991 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -749.692550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.692550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.492550 (E_RNA) where: Base-Base interactions energy: -444.836 where: short stacking energy: -187.815 Base-Backbone interact. energy: -0.605 local terms energy: -207.051305 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -58.647 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -696.809821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.809821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.809821 (E_RNA) where: Base-Base interactions energy: -380.037 where: short stacking energy: -180.195 Base-Backbone interact. energy: -1.021 local terms energy: -216.751229 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -58.912 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -629.637509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.637509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.837509 (E_RNA) where: Base-Base interactions energy: -343.322 where: short stacking energy: -148.252 Base-Backbone interact. energy: -0.761 local terms energy: -184.754071 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -591.674396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.674396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.874396 (E_RNA) where: Base-Base interactions energy: -310.866 where: short stacking energy: -131.350 Base-Backbone interact. energy: -0.546 local terms energy: -179.461948 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -929.435991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.435991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.635991 (E_RNA) where: Base-Base interactions energy: -555.120 where: short stacking energy: -247.476 Base-Backbone interact. energy: -0.342 local terms energy: -273.174353 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -81.274 Dist. restrs. and SS energy: -100.800 (S_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: 266 Temperature: 0.950000 Total energy: -939.900342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.900342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.900342 (E_RNA) where: Base-Base interactions energy: -560.065 where: short stacking energy: -239.158 Base-Backbone interact. energy: -0.259 local terms energy: -280.575956 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -60.454 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -84.325 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -904.292879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.292879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.492879 (E_RNA) where: Base-Base interactions energy: -538.915 where: short stacking energy: -239.702 Base-Backbone interact. energy: -0.448 local terms energy: -264.129715 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -78.374 Dist. restrs. and SS energy: -100.800 (S_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: 266 Temperature: 1.050000 Total energy: -816.099780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.099780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.299780 (E_RNA) where: Base-Base interactions energy: -478.372 where: short stacking energy: -206.840 Base-Backbone interact. energy: -0.938 local terms energy: -235.989519 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -62.533 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -859.307382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.307382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.107382 (E_RNA) where: Base-Base interactions energy: -509.887 where: short stacking energy: -211.861 Base-Backbone interact. energy: -0.646 local terms energy: -251.574602 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -72.252 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -834.940145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.940145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.940145 (E_RNA) where: Base-Base interactions energy: -493.164 where: short stacking energy: -208.570 Base-Backbone interact. energy: -0.953 local terms energy: -241.822868 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -72.573 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -775.574435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.574435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.774435 (E_RNA) where: Base-Base interactions energy: -448.207 where: short stacking energy: -198.504 Base-Backbone interact. energy: -1.636 local terms energy: -224.931075 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -58.956 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -647.765290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.765290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.765290 (E_RNA) where: Base-Base interactions energy: -360.345 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.683 local terms energy: -187.737175 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -595.436673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.436673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.436673 (E_RNA) where: Base-Base interactions energy: -321.245 where: short stacking energy: -137.421 Base-Backbone interact. energy: 1.146 local terms energy: -176.337643 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -622.559764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.559764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.559764 (E_RNA) where: Base-Base interactions energy: -325.635 where: short stacking energy: -132.800 Base-Backbone interact. energy: -0.906 local terms energy: -197.019455 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -930.319601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.319601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.519601 (E_RNA) where: Base-Base interactions energy: -555.021 where: short stacking energy: -248.356 Base-Backbone interact. energy: -0.044 local terms energy: -274.454495 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -86.999 Dist. restrs. and SS energy: -100.800 (S_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: 267 Temperature: 0.950000 Total energy: -929.915910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.915910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.915910 (E_RNA) where: Base-Base interactions energy: -559.617 where: short stacking energy: -250.889 Base-Backbone interact. energy: -0.441 local terms energy: -270.858437 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -79.177 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -894.420001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.420001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.420001 (E_RNA) where: Base-Base interactions energy: -537.137 where: short stacking energy: -236.617 Base-Backbone interact. energy: -0.894 local terms energy: -257.388533 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -78.211 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -883.457545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.457545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.257545 (E_RNA) where: Base-Base interactions energy: -529.959 where: short stacking energy: -224.753 Base-Backbone interact. energy: -0.076 local terms energy: -256.222260 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -80.135 Dist. restrs. and SS energy: -97.200 (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: 267 Temperature: 1.100000 Total energy: -812.241873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.241873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.241873 (E_RNA) where: Base-Base interactions energy: -485.047 where: short stacking energy: -205.078 Base-Backbone interact. energy: 1.421 local terms energy: -229.616047 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -60.232 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -787.539360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.539360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.339360 (E_RNA) where: Base-Base interactions energy: -462.236 where: short stacking energy: -202.835 Base-Backbone interact. energy: -1.166 local terms energy: -226.937353 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -66.185 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -823.122639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.122639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.322639 (E_RNA) where: Base-Base interactions energy: -495.948 where: short stacking energy: -211.200 Base-Backbone interact. energy: -0.274 local terms energy: -226.100970 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -70.610 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -609.677462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.677462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.477462 (E_RNA) where: Base-Base interactions energy: -332.569 where: short stacking energy: -132.136 Base-Backbone interact. energy: 0.968 local terms energy: -180.877288 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -626.119812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.119812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.119812 (E_RNA) where: Base-Base interactions energy: -336.693 where: short stacking energy: -144.034 Base-Backbone interact. energy: -1.701 local terms energy: -188.725729 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -622.073584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.073584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.873584 (E_RNA) where: Base-Base interactions energy: -335.664 where: short stacking energy: -142.261 Base-Backbone interact. energy: 2.352 local terms energy: -191.562161 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -932.367784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.367784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.567784 (E_RNA) where: Base-Base interactions energy: -557.505 where: short stacking energy: -240.169 Base-Backbone interact. energy: 1.700 local terms energy: -275.762694 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -81.241 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -921.805538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.805538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.805538 (E_RNA) where: Base-Base interactions energy: -564.693 where: short stacking energy: -251.773 Base-Backbone interact. energy: -0.779 local terms energy: -257.333619 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -80.846 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -907.313444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.313444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.313444 (E_RNA) where: Base-Base interactions energy: -551.702 where: short stacking energy: -240.172 Base-Backbone interact. energy: -0.193 local terms energy: -256.418411 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -71.942 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -889.748963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.748963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.948963 (E_RNA) where: Base-Base interactions energy: -525.892 where: short stacking energy: -228.590 Base-Backbone interact. energy: 0.582 local terms energy: -263.639447 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -78.448 Dist. restrs. and SS energy: -100.800 (S_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: 268 Temperature: 1.100000 Total energy: -826.832132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.832132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.832132 (E_RNA) where: Base-Base interactions energy: -484.883 where: short stacking energy: -218.500 Base-Backbone interact. energy: -0.458 local terms energy: -242.491252 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -76.182 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -772.830199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.830199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.630199 (E_RNA) where: Base-Base interactions energy: -466.795 where: short stacking energy: -187.335 Base-Backbone interact. energy: -0.421 local terms energy: -208.414532 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -55.762 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -820.057492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.057492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.857492 (E_RNA) where: Base-Base interactions energy: -492.121 where: short stacking energy: -194.470 Base-Backbone interact. energy: -0.632 local terms energy: -230.103795 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -600.997749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.997749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.197749 (E_RNA) where: Base-Base interactions energy: -319.468 where: short stacking energy: -141.094 Base-Backbone interact. energy: -1.228 local terms energy: -179.501748 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -630.740992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.740992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.740992 (E_RNA) where: Base-Base interactions energy: -339.068 where: short stacking energy: -131.211 Base-Backbone interact. energy: 2.059 local terms energy: -194.731081 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: -99.000 (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: 268 Temperature: 1.350000 Total energy: -574.725241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.725241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.925241 (E_RNA) where: Base-Base interactions energy: -316.338 where: short stacking energy: -128.913 Base-Backbone interact. energy: -0.544 local terms energy: -157.043514 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: -100.800 (S_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: 269 Temperature: 0.900000 Total energy: -926.389419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.389419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.589419 (E_RNA) where: Base-Base interactions energy: -549.654 where: short stacking energy: -241.179 Base-Backbone interact. energy: -0.305 local terms energy: -275.630931 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -82.803 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -933.839293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.839293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.839293 (E_RNA) where: Base-Base interactions energy: -558.565 where: short stacking energy: -233.710 Base-Backbone interact. energy: 0.097 local terms energy: -276.370632 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -53.706 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -77.007 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -896.873663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.873663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.673663 (E_RNA) where: Base-Base interactions energy: -543.431 where: short stacking energy: -241.158 Base-Backbone interact. energy: -1.009 local terms energy: -255.233615 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -76.518 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -907.984764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.984764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.184764 (E_RNA) where: Base-Base interactions energy: -539.428 where: short stacking energy: -228.596 Base-Backbone interact. energy: 1.038 local terms energy: -268.795287 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -79.144 Dist. restrs. and SS energy: -100.800 (S_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: 269 Temperature: 1.100000 Total energy: -834.546283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.546283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.546283 (E_RNA) where: Base-Base interactions energy: -511.415 where: short stacking energy: -223.582 Base-Backbone interact. energy: -0.587 local terms energy: -223.544728 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -67.082 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -771.873100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.873100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.473100 (E_RNA) where: Base-Base interactions energy: -452.003 where: short stacking energy: -187.309 Base-Backbone interact. energy: 0.569 local terms energy: -225.038526 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -58.310 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -795.467936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.467936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.667936 (E_RNA) where: Base-Base interactions energy: -468.089 where: short stacking energy: -196.186 Base-Backbone interact. energy: -1.221 local terms energy: -234.357691 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -61.809 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -663.902525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.902525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.702525 (E_RNA) where: Base-Base interactions energy: -379.654 where: short stacking energy: -160.010 Base-Backbone interact. energy: -1.077 local terms energy: -185.971787 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: -97.200 (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: 269 Temperature: 1.300000 Total energy: -569.587897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.587897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.187897 (E_RNA) where: Base-Base interactions energy: -304.773 where: short stacking energy: -135.357 Base-Backbone interact. energy: -0.951 local terms energy: -168.463288 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -566.513197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.513197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.513197 (E_RNA) where: Base-Base interactions energy: -314.324 where: short stacking energy: -133.226 Base-Backbone interact. energy: 1.205 local terms energy: -154.393770 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -935.285868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.285868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.485868 (E_RNA) where: Base-Base interactions energy: -566.074 where: short stacking energy: -238.244 Base-Backbone interact. energy: 0.186 local terms energy: -268.598528 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -76.932 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -924.974142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.974142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.174142 (E_RNA) where: Base-Base interactions energy: -550.309 where: short stacking energy: -238.447 Base-Backbone interact. energy: -0.006 local terms energy: -273.859063 where: bonds (distance) C4'-P energy: -51.393 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -80.017 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -898.227571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.227571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.227571 (E_RNA) where: Base-Base interactions energy: -557.636 where: short stacking energy: -247.914 Base-Backbone interact. energy: -0.026 local terms energy: -241.565439 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -83.086 Dist. restrs. and SS energy: -99.000 (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: 270 Temperature: 1.050000 Total energy: -892.811655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.811655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.811655 (E_RNA) where: Base-Base interactions energy: -539.721 where: short stacking energy: -232.522 Base-Backbone interact. energy: -0.348 local terms energy: -253.742346 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -72.251 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -846.963341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.963341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.763341 (E_RNA) where: Base-Base interactions energy: -523.846 where: short stacking energy: -211.665 Base-Backbone interact. energy: 0.712 local terms energy: -226.629423 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -68.085 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -804.495963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.495963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.695963 (E_RNA) where: Base-Base interactions energy: -473.483 where: short stacking energy: -185.223 Base-Backbone interact. energy: -0.292 local terms energy: -229.921533 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -68.585 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -813.433916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.433916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.233916 (E_RNA) where: Base-Base interactions energy: -489.396 where: short stacking energy: -219.843 Base-Backbone interact. energy: -0.373 local terms energy: -226.465058 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -70.004 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -685.668117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.668117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.668117 (E_RNA) where: Base-Base interactions energy: -373.922 where: short stacking energy: -157.847 Base-Backbone interact. energy: -1.330 local terms energy: -211.415480 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -574.479798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.479798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.479798 (E_RNA) where: Base-Base interactions energy: -310.372 where: short stacking energy: -129.767 Base-Backbone interact. energy: -0.989 local terms energy: -164.118903 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: -99.000 (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: 270 Temperature: 1.350000 Total energy: -578.240274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.240274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.040274 (E_RNA) where: Base-Base interactions energy: -306.668 where: short stacking energy: -131.314 Base-Backbone interact. energy: 1.097 local terms energy: -175.469586 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -929.207812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.207812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.407812 (E_RNA) where: Base-Base interactions energy: -548.293 where: short stacking energy: -226.441 Base-Backbone interact. energy: -0.348 local terms energy: -279.766335 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -81.541 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -925.942283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.942283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.142283 (E_RNA) where: Base-Base interactions energy: -571.251 where: short stacking energy: -247.577 Base-Backbone interact. energy: -0.788 local terms energy: -253.103224 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -76.689 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -897.329773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.329773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.329773 (E_RNA) where: Base-Base interactions energy: -535.803 where: short stacking energy: -244.703 Base-Backbone interact. energy: -0.230 local terms energy: -262.296984 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -78.414 Dist. restrs. and SS energy: -99.000 (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: 271 Temperature: 1.050000 Total energy: -894.831321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.831321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.031321 (E_RNA) where: Base-Base interactions energy: -535.940 where: short stacking energy: -240.487 Base-Backbone interact. energy: -0.045 local terms energy: -258.046183 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -81.696 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -863.303488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.303488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.903488 (E_RNA) where: Base-Base interactions energy: -523.382 where: short stacking energy: -222.038 Base-Backbone interact. energy: -0.083 local terms energy: -244.438573 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -71.714 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -784.407209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.407209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.607209 (E_RNA) where: Base-Base interactions energy: -463.908 where: short stacking energy: -192.751 Base-Backbone interact. energy: -0.376 local terms energy: -219.323784 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -54.097 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -795.217971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.217971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.017971 (E_RNA) where: Base-Base interactions energy: -485.224 where: short stacking energy: -212.539 Base-Backbone interact. energy: -1.140 local terms energy: -211.653243 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -55.601 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -615.416264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.416264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.416264 (E_RNA) where: Base-Base interactions energy: -336.959 where: short stacking energy: -148.037 Base-Backbone interact. energy: -0.447 local terms energy: -179.010112 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -596.978040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.978040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.578040 (E_RNA) where: Base-Base interactions energy: -335.822 where: short stacking energy: -147.934 Base-Backbone interact. energy: -0.546 local terms energy: -165.209221 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -605.177441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.177441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.177441 (E_RNA) where: Base-Base interactions energy: -324.171 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.938 local terms energy: -181.068674 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -943.369144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.369144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.569144 (E_RNA) where: Base-Base interactions energy: -565.266 where: short stacking energy: -243.366 Base-Backbone interact. energy: -1.814 local terms energy: -275.488854 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -81.215 Dist. restrs. and SS energy: -100.800 (S_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: 272 Temperature: 0.950000 Total energy: -921.935018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.935018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.135018 (E_RNA) where: Base-Base interactions energy: -549.789 where: short stacking energy: -235.119 Base-Backbone interact. energy: 1.556 local terms energy: -272.901594 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -82.506 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -881.528980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.528980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.728980 (E_RNA) where: Base-Base interactions energy: -519.430 where: short stacking energy: -229.232 Base-Backbone interact. energy: 0.082 local terms energy: -261.381175 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -77.303 Dist. restrs. and SS energy: -100.800 (S_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: 272 Temperature: 1.050000 Total energy: -891.194028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.194028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.394028 (E_RNA) where: Base-Base interactions energy: -528.291 where: short stacking energy: -235.931 Base-Backbone interact. energy: -0.052 local terms energy: -262.050298 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -78.257 Dist. restrs. and SS energy: -100.800 (S_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: 272 Temperature: 1.100000 Total energy: -868.157801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.157801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.957801 (E_RNA) where: Base-Base interactions energy: -534.273 where: short stacking energy: -223.538 Base-Backbone interact. energy: 0.169 local terms energy: -236.854089 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -73.864 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -786.113702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.113702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.913702 (E_RNA) where: Base-Base interactions energy: -464.211 where: short stacking energy: -209.286 Base-Backbone interact. energy: -0.862 local terms energy: -223.840952 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -65.341 Dist. restrs. and SS energy: -97.200 (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: 272 Temperature: 1.200000 Total energy: -749.718309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.718309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.318309 (E_RNA) where: Base-Base interactions energy: -412.785 where: short stacking energy: -178.046 Base-Backbone interact. energy: -0.936 local terms energy: -240.597044 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -619.833375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.833375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.833375 (E_RNA) where: Base-Base interactions energy: -349.812 where: short stacking energy: -123.901 Base-Backbone interact. energy: -0.749 local terms energy: -170.272462 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: -99.000 (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: 272 Temperature: 1.300000 Total energy: -611.284405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.284405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.484405 (E_RNA) where: Base-Base interactions energy: -319.801 where: short stacking energy: -142.101 Base-Backbone interact. energy: -0.721 local terms energy: -189.962540 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -619.208301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.208301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.408301 (E_RNA) where: Base-Base interactions energy: -361.206 where: short stacking energy: -140.091 Base-Backbone interact. energy: -1.178 local terms energy: -156.025063 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: -100.800 (S_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: 273 Temperature: 0.900000 Total energy: -942.038451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.038451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.038451 (E_RNA) where: Base-Base interactions energy: -567.521 where: short stacking energy: -235.503 Base-Backbone interact. energy: -0.258 local terms energy: -275.259709 where: bonds (distance) C4'-P energy: -48.803 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -79.321 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -920.465025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.465025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.665025 (E_RNA) where: Base-Base interactions energy: -561.022 where: short stacking energy: -230.563 Base-Backbone interact. energy: -0.633 local terms energy: -258.010317 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -75.074 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -880.261147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.261147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.461147 (E_RNA) where: Base-Base interactions energy: -527.368 where: short stacking energy: -229.878 Base-Backbone interact. energy: -0.573 local terms energy: -251.520128 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -77.756 Dist. restrs. and SS energy: -100.800 (S_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: 273 Temperature: 1.050000 Total energy: -888.055568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.055568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.255568 (E_RNA) where: Base-Base interactions energy: -540.356 where: short stacking energy: -226.687 Base-Backbone interact. energy: -0.148 local terms energy: -246.751058 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -77.397 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -866.189431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.189431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.189431 (E_RNA) where: Base-Base interactions energy: -524.783 where: short stacking energy: -220.799 Base-Backbone interact. energy: -0.369 local terms energy: -242.036898 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -69.296 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -814.276927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.276927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.076927 (E_RNA) where: Base-Base interactions energy: -481.547 where: short stacking energy: -210.115 Base-Backbone interact. energy: -0.565 local terms energy: -234.964686 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -66.319 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -790.746370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.746370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.746370 (E_RNA) where: Base-Base interactions energy: -460.457 where: short stacking energy: -197.146 Base-Backbone interact. energy: -0.629 local terms energy: -230.661017 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -71.171 Dist. restrs. and SS energy: -99.000 (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: 273 Temperature: 1.250000 Total energy: -651.905364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.905364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.305364 (E_RNA) where: Base-Base interactions energy: -366.274 where: short stacking energy: -147.153 Base-Backbone interact. energy: 0.774 local terms energy: -192.805400 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -640.313808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.313808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.313808 (E_RNA) where: Base-Base interactions energy: -352.132 where: short stacking energy: -145.033 Base-Backbone interact. energy: 0.751 local terms energy: -189.932916 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -596.924420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.924420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.724420 (E_RNA) where: Base-Base interactions energy: -314.628 where: short stacking energy: -137.605 Base-Backbone interact. energy: -0.483 local terms energy: -184.612669 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -941.340765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.340765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.540765 (E_RNA) where: Base-Base interactions energy: -565.000 where: short stacking energy: -252.151 Base-Backbone interact. energy: -0.115 local terms energy: -275.425984 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -83.559 Dist. restrs. and SS energy: -100.800 (S_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: 274 Temperature: 0.950000 Total energy: -908.093011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.093011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.293011 (E_RNA) where: Base-Base interactions energy: -547.533 where: short stacking energy: -238.582 Base-Backbone interact. energy: -0.638 local terms energy: -259.121394 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -73.585 Dist. restrs. and SS energy: -100.800 (S_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: -893.212882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.212882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.412882 (E_RNA) where: Base-Base interactions energy: -524.732 where: short stacking energy: -238.428 Base-Backbone interact. energy: -0.230 local terms energy: -267.450703 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -75.768 Dist. restrs. and SS energy: -100.800 (S_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: 274 Temperature: 1.050000 Total energy: -896.729785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.729785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.729785 (E_RNA) where: Base-Base interactions energy: -534.414 where: short stacking energy: -230.453 Base-Backbone interact. energy: -0.374 local terms energy: -262.942044 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -77.098 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -836.360675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.360675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.960675 (E_RNA) where: Base-Base interactions energy: -508.235 where: short stacking energy: -216.595 Base-Backbone interact. energy: -0.830 local terms energy: -231.895592 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -70.106 Dist. restrs. and SS energy: -95.400 (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: 274 Temperature: 1.150000 Total energy: -800.359870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.359870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.559870 (E_RNA) where: Base-Base interactions energy: -481.002 where: short stacking energy: -185.718 Base-Backbone interact. energy: 0.470 local terms energy: -219.028469 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -61.859 Dist. restrs. and SS energy: -100.800 (S_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: 274 Temperature: 1.200000 Total energy: -793.635935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.635935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.835935 (E_RNA) where: Base-Base interactions energy: -469.658 where: short stacking energy: -211.803 Base-Backbone interact. energy: -0.253 local terms energy: -222.924529 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -65.088 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -651.364174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.364174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.564174 (E_RNA) where: Base-Base interactions energy: -367.665 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.653 local terms energy: -182.247073 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -653.162503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.162503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.762503 (E_RNA) where: Base-Base interactions energy: -374.277 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.983 local terms energy: -182.503087 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -624.576887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.576887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.376887 (E_RNA) where: Base-Base interactions energy: -343.724 where: short stacking energy: -151.525 Base-Backbone interact. energy: -1.650 local terms energy: -182.003293 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -944.040914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.040914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.240914 (E_RNA) where: Base-Base interactions energy: -566.028 where: short stacking energy: -262.683 Base-Backbone interact. energy: -0.297 local terms energy: -276.915557 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -86.022 Dist. restrs. and SS energy: -100.800 (S_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: 275 Temperature: 0.950000 Total energy: -915.141853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.141853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.341853 (E_RNA) where: Base-Base interactions energy: -553.356 where: short stacking energy: -237.895 Base-Backbone interact. energy: -0.217 local terms energy: -260.768800 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -76.349 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -904.390797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.390797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.390797 (E_RNA) where: Base-Base interactions energy: -556.671 where: short stacking energy: -245.613 Base-Backbone interact. energy: 1.213 local terms energy: -249.932583 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -86.273 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -885.323248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.323248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.523248 (E_RNA) where: Base-Base interactions energy: -526.763 where: short stacking energy: -221.235 Base-Backbone interact. energy: -0.121 local terms energy: -257.639607 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -79.390 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -866.619667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.619667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.819667 (E_RNA) where: Base-Base interactions energy: -527.217 where: short stacking energy: -222.534 Base-Backbone interact. energy: -0.941 local terms energy: -237.661465 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -70.943 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -822.217850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.217850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.417850 (E_RNA) where: Base-Base interactions energy: -476.965 where: short stacking energy: -198.119 Base-Backbone interact. energy: 1.469 local terms energy: -245.922552 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -53.049 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -58.559 Dist. restrs. and SS energy: -100.800 (S_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: 275 Temperature: 1.200000 Total energy: -767.620818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.620818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.620818 (E_RNA) where: Base-Base interactions energy: -450.025 where: short stacking energy: -196.616 Base-Backbone interact. energy: -0.181 local terms energy: -218.414771 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -63.358 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -680.071408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.071408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.071408 (E_RNA) where: Base-Base interactions energy: -382.684 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.492 local terms energy: -197.895652 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: -99.000 (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: 275 Temperature: 1.300000 Total energy: -642.074424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.074424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.074424 (E_RNA) where: Base-Base interactions energy: -342.792 where: short stacking energy: -145.811 Base-Backbone interact. energy: 1.287 local terms energy: -201.568976 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -591.416021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.416021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.416021 (E_RNA) where: Base-Base interactions energy: -320.540 where: short stacking energy: -106.537 Base-Backbone interact. energy: -0.691 local terms energy: -171.184788 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -925.205529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.205529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.405529 (E_RNA) where: Base-Base interactions energy: -552.179 where: short stacking energy: -222.440 Base-Backbone interact. energy: -1.064 local terms energy: -271.162345 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -69.372 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -919.052356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.052356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.252356 (E_RNA) where: Base-Base interactions energy: -547.141 where: short stacking energy: -237.200 Base-Backbone interact. energy: -1.564 local terms energy: -269.546968 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -85.703 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -887.435005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.435005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.635005 (E_RNA) where: Base-Base interactions energy: -542.986 where: short stacking energy: -226.809 Base-Backbone interact. energy: -0.133 local terms energy: -243.516180 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -69.477 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -890.569754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.569754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.769754 (E_RNA) where: Base-Base interactions energy: -534.284 where: short stacking energy: -240.448 Base-Backbone interact. energy: -0.107 local terms energy: -255.378125 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -80.278 Dist. restrs. and SS energy: -100.800 (S_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: 276 Temperature: 1.100000 Total energy: -872.401650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.401650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.601650 (E_RNA) where: Base-Base interactions energy: -522.789 where: short stacking energy: -236.641 Base-Backbone interact. energy: 0.926 local terms energy: -249.738644 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -77.214 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -825.923146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.923146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.123146 (E_RNA) where: Base-Base interactions energy: -495.217 where: short stacking energy: -189.255 Base-Backbone interact. energy: -0.039 local terms energy: -229.867202 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -68.008 Dist. restrs. and SS energy: -100.800 (S_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: 276 Temperature: 1.200000 Total energy: -754.538454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.538454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.738454 (E_RNA) where: Base-Base interactions energy: -447.454 where: short stacking energy: -180.963 Base-Backbone interact. energy: -1.004 local terms energy: -205.280990 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -56.024 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -697.239380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.239380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.439380 (E_RNA) where: Base-Base interactions energy: -395.685 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.990 local terms energy: -199.764009 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -57.137 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -597.877864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.877864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.077864 (E_RNA) where: Base-Base interactions energy: -329.080 where: short stacking energy: -139.752 Base-Backbone interact. energy: -0.575 local terms energy: -176.422890 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -597.741922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.741922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.741922 (E_RNA) where: Base-Base interactions energy: -325.967 where: short stacking energy: -134.682 Base-Backbone interact. energy: 0.614 local terms energy: -173.388568 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -929.403082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.403082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.603082 (E_RNA) where: Base-Base interactions energy: -561.310 where: short stacking energy: -236.093 Base-Backbone interact. energy: -1.228 local terms energy: -266.065347 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -81.644 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -914.298444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.298444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.498444 (E_RNA) where: Base-Base interactions energy: -549.531 where: short stacking energy: -225.968 Base-Backbone interact. energy: -0.274 local terms energy: -263.693821 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -72.403 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -909.284352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.284352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.284352 (E_RNA) where: Base-Base interactions energy: -541.676 where: short stacking energy: -237.490 Base-Backbone interact. energy: -0.041 local terms energy: -268.567331 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -40.033 tors. eta vs tors. theta energy: -83.715 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -865.106464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.106464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.106464 (E_RNA) where: Base-Base interactions energy: -528.486 where: short stacking energy: -218.856 Base-Backbone interact. energy: -0.729 local terms energy: -236.891759 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -74.933 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -849.817412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.817412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.817412 (E_RNA) where: Base-Base interactions energy: -512.919 where: short stacking energy: -219.841 Base-Backbone interact. energy: -1.008 local terms energy: -236.890294 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -70.518 Dist. restrs. and SS energy: -99.000 (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: 277 Temperature: 1.150000 Total energy: -820.971548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.971548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.171548 (E_RNA) where: Base-Base interactions energy: -492.270 where: short stacking energy: -210.187 Base-Backbone interact. energy: 0.190 local terms energy: -228.091131 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -63.749 Dist. restrs. and SS energy: -100.800 (S_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: 277 Temperature: 1.200000 Total energy: -766.120794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.120794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.320794 (E_RNA) where: Base-Base interactions energy: -478.076 where: short stacking energy: -187.811 Base-Backbone interact. energy: 0.210 local terms energy: -187.455570 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -657.683661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.683661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.883661 (E_RNA) where: Base-Base interactions energy: -356.024 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.211 local terms energy: -200.648748 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -679.730258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.730258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.530258 (E_RNA) where: Base-Base interactions energy: -388.145 where: short stacking energy: -153.081 Base-Backbone interact. energy: -0.076 local terms energy: -194.309667 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -564.952233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.952233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.152233 (E_RNA) where: Base-Base interactions energy: -311.162 where: short stacking energy: -126.371 Base-Backbone interact. energy: 1.766 local terms energy: -154.755681 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -926.453501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.453501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.653501 (E_RNA) where: Base-Base interactions energy: -553.338 where: short stacking energy: -220.321 Base-Backbone interact. energy: -0.637 local terms energy: -271.677610 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -75.235 Dist. restrs. and SS energy: -100.800 (S_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: 278 Temperature: 0.950000 Total energy: -927.806465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.806465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.006465 (E_RNA) where: Base-Base interactions energy: -560.412 where: short stacking energy: -258.260 Base-Backbone interact. energy: -0.033 local terms energy: -266.561172 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -85.830 Dist. restrs. and SS energy: -100.800 (S_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: 278 Temperature: 1.000000 Total energy: -895.675767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.675767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.075767 (E_RNA) where: Base-Base interactions energy: -544.144 where: short stacking energy: -223.881 Base-Backbone interact. energy: -0.722 local terms energy: -257.209776 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -76.785 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -879.210976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.210976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.410976 (E_RNA) where: Base-Base interactions energy: -519.635 where: short stacking energy: -212.641 Base-Backbone interact. energy: -0.123 local terms energy: -258.653319 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -67.863 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -834.483165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.483165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.483165 (E_RNA) where: Base-Base interactions energy: -515.640 where: short stacking energy: -209.457 Base-Backbone interact. energy: -1.084 local terms energy: -218.758884 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -789.349135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.349135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.349135 (E_RNA) where: Base-Base interactions energy: -473.473 where: short stacking energy: -194.507 Base-Backbone interact. energy: -0.318 local terms energy: -216.557332 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -59.593 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -768.090722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.090722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.290722 (E_RNA) where: Base-Base interactions energy: -451.853 where: short stacking energy: -188.748 Base-Backbone interact. energy: -0.066 local terms energy: -215.371408 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -60.668 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -630.979182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.979182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.979182 (E_RNA) where: Base-Base interactions energy: -343.431 where: short stacking energy: -153.528 Base-Backbone interact. energy: -0.900 local terms energy: -187.648227 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -625.297708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.297708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.497708 (E_RNA) where: Base-Base interactions energy: -351.095 where: short stacking energy: -140.693 Base-Backbone interact. energy: -0.895 local terms energy: -172.507563 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -558.523699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.523699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.723699 (E_RNA) where: Base-Base interactions energy: -297.608 where: short stacking energy: -121.603 Base-Backbone interact. energy: 0.822 local terms energy: -160.938365 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: -100.800 (S_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: 279 Temperature: 0.900000 Total energy: -912.353714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.353714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.353714 (E_RNA) where: Base-Base interactions energy: -568.817 where: short stacking energy: -236.263 Base-Backbone interact. energy: -0.642 local terms energy: -243.894291 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -52.950 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -68.930 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -909.255604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.255604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.455604 (E_RNA) where: Base-Base interactions energy: -553.391 where: short stacking energy: -247.693 Base-Backbone interact. energy: -0.778 local terms energy: -254.286705 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -54.692 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -80.775 Dist. restrs. and SS energy: -100.800 (S_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: 279 Temperature: 1.000000 Total energy: -902.653593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.653593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.853593 (E_RNA) where: Base-Base interactions energy: -550.131 where: short stacking energy: -232.565 Base-Backbone interact. energy: -1.061 local terms energy: -250.661430 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -77.755 Dist. restrs. and SS energy: -100.800 (S_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: 279 Temperature: 1.050000 Total energy: -877.526151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.526151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.526151 (E_RNA) where: Base-Base interactions energy: -532.775 where: short stacking energy: -215.215 Base-Backbone interact. energy: -0.155 local terms energy: -245.596395 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -67.832 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -842.752115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.752115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.752115 (E_RNA) where: Base-Base interactions energy: -500.706 where: short stacking energy: -194.926 Base-Backbone interact. energy: -0.595 local terms energy: -242.451108 where: bonds (distance) C4'-P energy: -53.195 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -63.524 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -780.596424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.596424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.796424 (E_RNA) where: Base-Base interactions energy: -451.458 where: short stacking energy: -192.879 Base-Backbone interact. energy: -0.841 local terms energy: -227.497822 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -68.790 Dist. restrs. and SS energy: -100.800 (S_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: 279 Temperature: 1.200000 Total energy: -777.935629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.935629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.735629 (E_RNA) where: Base-Base interactions energy: -459.131 where: short stacking energy: -189.364 Base-Backbone interact. energy: -0.325 local terms energy: -221.279971 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -631.843863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.843863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.443863 (E_RNA) where: Base-Base interactions energy: -367.722 where: short stacking energy: -146.809 Base-Backbone interact. energy: 1.591 local terms energy: -170.312896 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -669.516168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.516168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.316168 (E_RNA) where: Base-Base interactions energy: -365.356 where: short stacking energy: -162.422 Base-Backbone interact. energy: 0.921 local terms energy: -207.881136 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -557.764730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.764730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.564730 (E_RNA) where: Base-Base interactions energy: -309.504 where: short stacking energy: -117.065 Base-Backbone interact. energy: 0.154 local terms energy: -151.214760 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -915.250661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.250661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.450661 (E_RNA) where: Base-Base interactions energy: -542.552 where: short stacking energy: -239.213 Base-Backbone interact. energy: -0.524 local terms energy: -271.374373 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -58.223 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -74.381 Dist. restrs. and SS energy: -100.800 (S_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: 280 Temperature: 0.950000 Total energy: -908.629420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.629420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.829420 (E_RNA) where: Base-Base interactions energy: -552.351 where: short stacking energy: -240.220 Base-Backbone interact. energy: -0.603 local terms energy: -254.875275 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -75.509 Dist. restrs. and SS energy: -100.800 (S_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: 280 Temperature: 1.000000 Total energy: -884.224906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.224906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.824906 (E_RNA) where: Base-Base interactions energy: -534.975 where: short stacking energy: -221.827 Base-Backbone interact. energy: 0.127 local terms energy: -253.976587 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -78.748 Dist. restrs. and SS energy: -95.400 (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: 280 Temperature: 1.050000 Total energy: -846.032326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.032326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.232326 (E_RNA) where: Base-Base interactions energy: -514.141 where: short stacking energy: -209.766 Base-Backbone interact. energy: -0.494 local terms energy: -230.596407 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -66.417 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -840.639362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.639362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.439362 (E_RNA) where: Base-Base interactions energy: -518.267 where: short stacking energy: -203.410 Base-Backbone interact. energy: -0.386 local terms energy: -224.786324 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -69.110 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -767.121434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.121434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.121434 (E_RNA) where: Base-Base interactions energy: -454.622 where: short stacking energy: -188.381 Base-Backbone interact. energy: -0.316 local terms energy: -213.183694 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -63.090 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -757.111559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.111559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.911559 (E_RNA) where: Base-Base interactions energy: -430.127 where: short stacking energy: -189.163 Base-Backbone interact. energy: 0.385 local terms energy: -230.170084 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -61.218 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -613.038160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.038160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.238160 (E_RNA) where: Base-Base interactions energy: -323.006 where: short stacking energy: -142.613 Base-Backbone interact. energy: -0.211 local terms energy: -189.021546 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -574.002239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.002239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.802239 (E_RNA) where: Base-Base interactions energy: -306.249 where: short stacking energy: -126.576 Base-Backbone interact. energy: 2.281 local terms energy: -172.834734 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -571.397315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.397315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.797315 (E_RNA) where: Base-Base interactions energy: -314.590 where: short stacking energy: -123.515 Base-Backbone interact. energy: 5.785 local terms energy: -168.992008 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -946.235370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.235370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.435370 (E_RNA) where: Base-Base interactions energy: -561.330 where: short stacking energy: -247.233 Base-Backbone interact. energy: -0.144 local terms energy: -283.961259 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -87.369 Dist. restrs. and SS energy: -100.800 (S_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: 281 Temperature: 0.950000 Total energy: -914.001696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.001696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.201696 (E_RNA) where: Base-Base interactions energy: -562.733 where: short stacking energy: -237.940 Base-Backbone interact. energy: -0.228 local terms energy: -250.240254 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -74.715 Dist. restrs. and SS energy: -100.800 (S_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: 281 Temperature: 1.000000 Total energy: -905.413023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.413023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.413023 (E_RNA) where: Base-Base interactions energy: -561.509 where: short stacking energy: -225.341 Base-Backbone interact. energy: -0.866 local terms energy: -244.037868 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -76.285 Dist. restrs. and SS energy: -99.000 (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: 281 Temperature: 1.050000 Total energy: -865.216288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.216288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.416288 (E_RNA) where: Base-Base interactions energy: -518.333 where: short stacking energy: -208.402 Base-Backbone interact. energy: 0.111 local terms energy: -246.194001 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -64.719 Dist. restrs. and SS energy: -100.800 (S_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: 281 Temperature: 1.100000 Total energy: -859.472702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.472702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.472702 (E_RNA) where: Base-Base interactions energy: -505.414 where: short stacking energy: -218.426 Base-Backbone interact. energy: 2.105 local terms energy: -257.163124 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -78.983 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -821.340965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.340965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.540965 (E_RNA) where: Base-Base interactions energy: -510.224 where: short stacking energy: -210.066 Base-Backbone interact. energy: -0.322 local terms energy: -209.994748 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -66.137 Dist. restrs. and SS energy: -100.800 (S_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: 281 Temperature: 1.200000 Total energy: -771.938197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.938197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.938197 (E_RNA) where: Base-Base interactions energy: -466.794 where: short stacking energy: -197.480 Base-Backbone interact. energy: -0.754 local terms energy: -205.390380 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -640.730801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.730801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.530801 (E_RNA) where: Base-Base interactions energy: -359.304 where: short stacking energy: -138.003 Base-Backbone interact. energy: -1.483 local terms energy: -182.743645 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -556.044787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.044787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.044787 (E_RNA) where: Base-Base interactions energy: -288.436 where: short stacking energy: -133.512 Base-Backbone interact. energy: 0.568 local terms energy: -169.177178 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -577.218925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.218925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.218925 (E_RNA) where: Base-Base interactions energy: -290.636 where: short stacking energy: -116.935 Base-Backbone interact. energy: -0.517 local terms energy: -187.065482 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -940.349921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.349921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.949921 (E_RNA) where: Base-Base interactions energy: -579.257 where: short stacking energy: -246.791 Base-Backbone interact. energy: -1.574 local terms energy: -264.119459 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -84.319 Dist. restrs. and SS energy: -95.400 (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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -916.060704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.060704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.260704 (E_RNA) where: Base-Base interactions energy: -548.016 where: short stacking energy: -233.640 Base-Backbone interact. energy: -0.374 local terms energy: -266.870659 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -43.313 tors. eta vs tors. theta energy: -71.938 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -909.785074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.785074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.785074 (E_RNA) where: Base-Base interactions energy: -548.948 where: short stacking energy: -231.948 Base-Backbone interact. energy: -0.665 local terms energy: -261.171817 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -80.625 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -866.788860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.788860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.788860 (E_RNA) where: Base-Base interactions energy: -519.658 where: short stacking energy: -211.250 Base-Backbone interact. energy: -0.362 local terms energy: -247.768874 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -72.933 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -821.705287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.705287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.905287 (E_RNA) where: Base-Base interactions energy: -496.597 where: short stacking energy: -211.621 Base-Backbone interact. energy: 1.619 local terms energy: -225.927434 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -62.406 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -817.341200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.341200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.541200 (E_RNA) where: Base-Base interactions energy: -512.021 where: short stacking energy: -212.733 Base-Backbone interact. energy: 0.135 local terms energy: -204.655898 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -65.215 Dist. restrs. and SS energy: -100.800 (S_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: 282 Temperature: 1.200000 Total energy: -761.458894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.458894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.658894 (E_RNA) where: Base-Base interactions energy: -443.632 where: short stacking energy: -198.132 Base-Backbone interact. energy: 0.667 local terms energy: -217.693699 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -57.496 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -654.906637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.906637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.106637 (E_RNA) where: Base-Base interactions energy: -361.669 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.695 local terms energy: -191.742719 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -606.764414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.764414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.764414 (E_RNA) where: Base-Base interactions energy: -321.724 where: short stacking energy: -139.088 Base-Backbone interact. energy: 2.769 local terms energy: -188.809543 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -602.014107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.014107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.814107 (E_RNA) where: Base-Base interactions energy: -342.164 where: short stacking energy: -135.346 Base-Backbone interact. energy: 0.823 local terms energy: -163.472380 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -945.206245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.206245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.406245 (E_RNA) where: Base-Base interactions energy: -570.137 where: short stacking energy: -249.143 Base-Backbone interact. energy: -0.092 local terms energy: -274.176989 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -86.236 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -905.664311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.664311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.864311 (E_RNA) where: Base-Base interactions energy: -553.712 where: short stacking energy: -244.251 Base-Backbone interact. energy: -0.482 local terms energy: -250.670160 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -77.702 Dist. restrs. and SS energy: -100.800 (S_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: -906.147558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.147558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.147558 (E_RNA) where: Base-Base interactions energy: -557.659 where: short stacking energy: -245.204 Base-Backbone interact. energy: -0.107 local terms energy: -249.381618 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -75.726 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -883.782087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.782087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.982087 (E_RNA) where: Base-Base interactions energy: -531.902 where: short stacking energy: -232.038 Base-Backbone interact. energy: -0.318 local terms energy: -250.761898 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -78.503 Dist. restrs. and SS energy: -100.800 (S_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: 283 Temperature: 1.100000 Total energy: -833.819768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.819768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.819768 (E_RNA) where: Base-Base interactions energy: -497.694 where: short stacking energy: -217.279 Base-Backbone interact. energy: -0.413 local terms energy: -236.712839 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -66.280 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -780.654693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.654693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.854693 (E_RNA) where: Base-Base interactions energy: -476.210 where: short stacking energy: -200.315 Base-Backbone interact. energy: -0.359 local terms energy: -203.286208 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -63.743 Dist. restrs. and SS energy: -100.800 (S_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: 283 Temperature: 1.200000 Total energy: -779.313794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.313794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.113794 (E_RNA) where: Base-Base interactions energy: -460.823 where: short stacking energy: -186.367 Base-Backbone interact. energy: 1.272 local terms energy: -222.562574 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -57.299 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -616.277683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.277683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.077683 (E_RNA) where: Base-Base interactions energy: -332.534 where: short stacking energy: -135.898 Base-Backbone interact. energy: -0.044 local terms energy: -186.499515 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -625.430601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.430601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.230601 (E_RNA) where: Base-Base interactions energy: -347.126 where: short stacking energy: -144.285 Base-Backbone interact. energy: 0.056 local terms energy: -181.159658 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -552.282192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.282192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.282192 (E_RNA) where: Base-Base interactions energy: -288.691 where: short stacking energy: -118.909 Base-Backbone interact. energy: -0.800 local terms energy: -172.790931 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: -90.000 (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: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -968.590708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.590708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.790708 (E_RNA) where: Base-Base interactions energy: -590.231 where: short stacking energy: -260.665 Base-Backbone interact. energy: -0.647 local terms energy: -276.912530 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -87.522 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -918.221886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.221886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.221886 (E_RNA) where: Base-Base interactions energy: -552.070 where: short stacking energy: -241.235 Base-Backbone interact. energy: -0.098 local terms energy: -267.053940 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -77.314 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -894.670674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.670674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.670674 (E_RNA) where: Base-Base interactions energy: -520.950 where: short stacking energy: -234.114 Base-Backbone interact. energy: 0.272 local terms energy: -274.992906 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -74.193 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -878.884130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.884130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.884130 (E_RNA) where: Base-Base interactions energy: -527.615 where: short stacking energy: -236.015 Base-Backbone interact. energy: -0.288 local terms energy: -251.981152 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -76.728 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -848.854729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.854729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.854729 (E_RNA) where: Base-Base interactions energy: -505.855 where: short stacking energy: -226.568 Base-Backbone interact. energy: -0.327 local terms energy: -243.672405 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -73.865 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -791.906817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.906817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.106817 (E_RNA) where: Base-Base interactions energy: -477.748 where: short stacking energy: -188.921 Base-Backbone interact. energy: -0.865 local terms energy: -212.493841 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -56.550 Dist. restrs. and SS energy: -100.800 (S_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: 284 Temperature: 1.200000 Total energy: -796.022795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.022795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.822795 (E_RNA) where: Base-Base interactions energy: -477.075 where: short stacking energy: -192.374 Base-Backbone interact. energy: -0.315 local terms energy: -221.432104 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -63.503 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -620.175829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.175829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.175829 (E_RNA) where: Base-Base interactions energy: -347.408 where: short stacking energy: -149.915 Base-Backbone interact. energy: -1.082 local terms energy: -172.686587 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: -99.000 (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: 284 Temperature: 1.300000 Total energy: -615.314484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.314484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.114484 (E_RNA) where: Base-Base interactions energy: -350.955 where: short stacking energy: -153.623 Base-Backbone interact. energy: 0.325 local terms energy: -167.485108 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -545.241109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.241109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.241109 (E_RNA) where: Base-Base interactions energy: -288.623 where: short stacking energy: -108.735 Base-Backbone interact. energy: 1.270 local terms energy: -158.888286 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -932.129398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.129398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.129398 (E_RNA) where: Base-Base interactions energy: -574.998 where: short stacking energy: -244.518 Base-Backbone interact. energy: 0.711 local terms energy: -258.842398 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -80.402 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -913.265925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.265925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.465925 (E_RNA) where: Base-Base interactions energy: -562.849 where: short stacking energy: -249.570 Base-Backbone interact. energy: -0.080 local terms energy: -249.536866 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -79.758 Dist. restrs. and SS energy: -100.800 (S_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: 285 Temperature: 1.000000 Total energy: -895.971276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.971276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.971276 (E_RNA) where: Base-Base interactions energy: -547.456 where: short stacking energy: -241.748 Base-Backbone interact. energy: -0.699 local terms energy: -248.816793 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -75.398 Dist. restrs. and SS energy: -99.000 (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: 285 Temperature: 1.050000 Total energy: -872.583125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.583125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.783125 (E_RNA) where: Base-Base interactions energy: -541.644 where: short stacking energy: -233.511 Base-Backbone interact. energy: -0.781 local terms energy: -229.358370 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -79.114 Dist. restrs. and SS energy: -100.800 (S_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: 285 Temperature: 1.100000 Total energy: -850.432324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.432324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.032324 (E_RNA) where: Base-Base interactions energy: -521.964 where: short stacking energy: -223.829 Base-Backbone interact. energy: -0.231 local terms energy: -232.836615 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -73.110 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -799.569418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.569418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.769418 (E_RNA) where: Base-Base interactions energy: -458.619 where: short stacking energy: -201.564 Base-Backbone interact. energy: -0.087 local terms energy: -240.063921 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -41.306 tors. eta vs tors. theta energy: -70.364 Dist. restrs. and SS energy: -100.800 (S_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: 285 Temperature: 1.200000 Total energy: -780.863211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.863211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.863211 (E_RNA) where: Base-Base interactions energy: -466.146 where: short stacking energy: -192.631 Base-Backbone interact. energy: 4.376 local terms energy: -220.093039 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -57.480 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -674.081036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.081036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.281036 (E_RNA) where: Base-Base interactions energy: -364.203 where: short stacking energy: -156.472 Base-Backbone interact. energy: -1.142 local terms energy: -207.935917 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -649.213027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.213027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.813027 (E_RNA) where: Base-Base interactions energy: -363.555 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.322 local terms energy: -189.935339 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -570.448209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.448209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.448209 (E_RNA) where: Base-Base interactions energy: -311.828 where: short stacking energy: -118.982 Base-Backbone interact. energy: 4.160 local terms energy: -163.779956 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -932.873097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.873097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.873097 (E_RNA) where: Base-Base interactions energy: -562.159 where: short stacking energy: -251.770 Base-Backbone interact. energy: -0.331 local terms energy: -271.382801 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -81.834 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -922.874420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.874420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.074420 (E_RNA) where: Base-Base interactions energy: -547.933 where: short stacking energy: -236.045 Base-Backbone interact. energy: -0.400 local terms energy: -273.741486 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -81.401 Dist. restrs. and SS energy: -100.800 (S_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: 286 Temperature: 1.000000 Total energy: -891.751072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.751072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.551072 (E_RNA) where: Base-Base interactions energy: -548.154 where: short stacking energy: -240.761 Base-Backbone interact. energy: -0.876 local terms energy: -245.521052 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -74.463 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -848.777350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.777350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.977350 (E_RNA) where: Base-Base interactions energy: -488.554 where: short stacking energy: -227.057 Base-Backbone interact. energy: -0.282 local terms energy: -259.141924 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -73.058 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -828.009899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.009899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.409899 (E_RNA) where: Base-Base interactions energy: -499.933 where: short stacking energy: -219.060 Base-Backbone interact. energy: -0.382 local terms energy: -234.094884 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -70.300 Dist. restrs. and SS energy: -93.600 (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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -821.772506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.772506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.972506 (E_RNA) where: Base-Base interactions energy: -471.801 where: short stacking energy: -216.085 Base-Backbone interact. energy: 0.432 local terms energy: -249.604357 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -69.493 Dist. restrs. and SS energy: -100.800 (S_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: 286 Temperature: 1.200000 Total energy: -778.154518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.154518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.154518 (E_RNA) where: Base-Base interactions energy: -457.525 where: short stacking energy: -190.909 Base-Backbone interact. energy: -0.213 local terms energy: -221.416713 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -689.287527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.287527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.087527 (E_RNA) where: Base-Base interactions energy: -384.436 where: short stacking energy: -168.066 Base-Backbone interact. energy: 4.209 local terms energy: -211.860038 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -626.067759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.067759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.267759 (E_RNA) where: Base-Base interactions energy: -351.737 where: short stacking energy: -138.284 Base-Backbone interact. energy: -0.233 local terms energy: -173.297316 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -590.486738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.486738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.486738 (E_RNA) where: Base-Base interactions energy: -308.700 where: short stacking energy: -113.937 Base-Backbone interact. energy: 0.758 local terms energy: -183.543965 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -956.912541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.912541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.112541 (E_RNA) where: Base-Base interactions energy: -583.227 where: short stacking energy: -253.378 Base-Backbone interact. energy: -1.084 local terms energy: -271.801976 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -82.318 Dist. restrs. and SS energy: -100.800 (S_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: 287 Temperature: 0.950000 Total energy: -897.195411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.195411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.395411 (E_RNA) where: Base-Base interactions energy: -557.505 where: short stacking energy: -225.015 Base-Backbone interact. energy: -0.614 local terms energy: -238.276258 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -72.334 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -901.157058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.157058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.757058 (E_RNA) where: Base-Base interactions energy: -549.910 where: short stacking energy: -236.395 Base-Backbone interact. energy: -0.412 local terms energy: -255.434740 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -80.672 Dist. restrs. and SS energy: -95.400 (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: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -864.624086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.624086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.424086 (E_RNA) where: Base-Base interactions energy: -511.205 where: short stacking energy: -215.942 Base-Backbone interact. energy: -0.399 local terms energy: -255.819795 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -71.660 Dist. restrs. and SS energy: -97.200 (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: 287 Temperature: 1.100000 Total energy: -786.208912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.208912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.408912 (E_RNA) where: Base-Base interactions energy: -438.485 where: short stacking energy: -175.629 Base-Backbone interact. energy: -0.451 local terms energy: -246.472661 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -55.950 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -55.820 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -818.515200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.515200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.515200 (E_RNA) where: Base-Base interactions energy: -490.746 where: short stacking energy: -207.863 Base-Backbone interact. energy: -0.597 local terms energy: -228.171872 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -59.771 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -806.710627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.710627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.110627 (E_RNA) where: Base-Base interactions energy: -488.738 where: short stacking energy: -211.620 Base-Backbone interact. energy: -0.334 local terms energy: -224.038798 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -638.851524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.851524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.451524 (E_RNA) where: Base-Base interactions energy: -356.571 where: short stacking energy: -141.546 Base-Backbone interact. energy: -0.064 local terms energy: -186.816404 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: -95.400 (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: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -640.523955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.523955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.523955 (E_RNA) where: Base-Base interactions energy: -356.596 where: short stacking energy: -145.642 Base-Backbone interact. energy: 4.289 local terms energy: -189.216393 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -587.431150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.431150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.231150 (E_RNA) where: Base-Base interactions energy: -315.372 where: short stacking energy: -128.205 Base-Backbone interact. energy: -0.285 local terms energy: -174.574725 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -958.887016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.887016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.087016 (E_RNA) where: Base-Base interactions energy: -584.161 where: short stacking energy: -249.225 Base-Backbone interact. energy: -0.437 local terms energy: -273.489740 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -60.041 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -84.438 Dist. restrs. and SS energy: -100.800 (S_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: 288 Temperature: 0.950000 Total energy: -911.654297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.654297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.654297 (E_RNA) where: Base-Base interactions energy: -560.912 where: short stacking energy: -227.501 Base-Backbone interact. energy: -1.178 local terms energy: -250.564713 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -75.076 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -904.586230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.586230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.786230 (E_RNA) where: Base-Base interactions energy: -551.927 where: short stacking energy: -230.356 Base-Backbone interact. energy: -0.248 local terms energy: -251.610898 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -72.095 Dist. restrs. and SS energy: -100.800 (S_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: 288 Temperature: 1.050000 Total energy: -879.001698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.001698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.001698 (E_RNA) where: Base-Base interactions energy: -530.903 where: short stacking energy: -228.548 Base-Backbone interact. energy: 1.574 local terms energy: -250.673134 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -56.089 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -75.229 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -821.375629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.375629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.575629 (E_RNA) where: Base-Base interactions energy: -490.109 where: short stacking energy: -202.178 Base-Backbone interact. energy: 1.145 local terms energy: -231.611818 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -61.040 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -793.974886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.974886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.174886 (E_RNA) where: Base-Base interactions energy: -468.659 where: short stacking energy: -201.442 Base-Backbone interact. energy: -0.684 local terms energy: -223.832196 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -68.234 Dist. restrs. and SS energy: -100.800 (S_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: 288 Temperature: 1.200000 Total energy: -755.588279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.588279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.388279 (E_RNA) where: Base-Base interactions energy: -445.814 where: short stacking energy: -188.563 Base-Backbone interact. energy: -1.110 local terms energy: -211.464416 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -57.161 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -646.303640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.303640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.703640 (E_RNA) where: Base-Base interactions energy: -369.700 where: short stacking energy: -146.467 Base-Backbone interact. energy: 0.863 local terms energy: -183.866315 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: -93.600 (S_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: 288 Temperature: 1.300000 Total energy: -623.058374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.058374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.258374 (E_RNA) where: Base-Base interactions energy: -336.157 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.568 local terms energy: -185.533372 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -589.685695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.685695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.885695 (E_RNA) where: Base-Base interactions energy: -334.673 where: short stacking energy: -148.763 Base-Backbone interact. energy: 1.272 local terms energy: -155.484487 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -946.587843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.587843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.587843 (E_RNA) where: Base-Base interactions energy: -566.222 where: short stacking energy: -239.911 Base-Backbone interact. energy: 0.485 local terms energy: -281.851098 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -80.766 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -918.692132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.692132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.692132 (E_RNA) where: Base-Base interactions energy: -547.650 where: short stacking energy: -240.025 Base-Backbone interact. energy: -0.126 local terms energy: -271.916524 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -79.143 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -885.187924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.187924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.187924 (E_RNA) where: Base-Base interactions energy: -533.949 where: short stacking energy: -223.557 Base-Backbone interact. energy: -1.110 local terms energy: -251.128566 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -73.505 Dist. restrs. and SS energy: -99.000 (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: 289 Temperature: 1.050000 Total energy: -906.262284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.262284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.062284 (E_RNA) where: Base-Base interactions energy: -553.966 where: short stacking energy: -251.060 Base-Backbone interact. energy: 0.192 local terms energy: -255.288248 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -80.709 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -806.360001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.360001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.360001 (E_RNA) where: Base-Base interactions energy: -482.784 where: short stacking energy: -204.240 Base-Backbone interact. energy: 0.749 local terms energy: -225.325302 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -57.686 Dist. restrs. and SS energy: -99.000 (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: 289 Temperature: 1.150000 Total energy: -761.654418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.654418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.654418 (E_RNA) where: Base-Base interactions energy: -452.116 where: short stacking energy: -177.219 Base-Backbone interact. energy: -0.168 local terms energy: -210.370365 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: -99.000 (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: 289 Temperature: 1.200000 Total energy: -761.640242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.640242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.640242 (E_RNA) where: Base-Base interactions energy: -462.455 where: short stacking energy: -196.760 Base-Backbone interact. energy: -0.225 local terms energy: -199.960141 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -58.295 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -641.508294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.508294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.308294 (E_RNA) where: Base-Base interactions energy: -353.226 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.737 local terms energy: -190.344957 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -638.692294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.692294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.892294 (E_RNA) where: Base-Base interactions energy: -349.604 where: short stacking energy: -162.131 Base-Backbone interact. energy: 0.746 local terms energy: -189.034341 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -565.311439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.311439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.511439 (E_RNA) where: Base-Base interactions energy: -308.872 where: short stacking energy: -140.148 Base-Backbone interact. energy: -0.434 local terms energy: -164.205565 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: -91.800 (S_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: 290 Temperature: 0.900000 Total energy: -944.279321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.279321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.479321 (E_RNA) where: Base-Base interactions energy: -577.770 where: short stacking energy: -244.957 Base-Backbone interact. energy: -0.377 local terms energy: -265.332323 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -83.076 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -924.967515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.967515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.167515 (E_RNA) where: Base-Base interactions energy: -557.123 where: short stacking energy: -235.106 Base-Backbone interact. energy: -0.169 local terms energy: -266.875588 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -79.034 Dist. restrs. and SS energy: -100.800 (S_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: 290 Temperature: 1.000000 Total energy: -898.381756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.381756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.581756 (E_RNA) where: Base-Base interactions energy: -537.787 where: short stacking energy: -213.221 Base-Backbone interact. energy: -1.412 local terms energy: -258.382381 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -69.869 Dist. restrs. and SS energy: -100.800 (S_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: 290 Temperature: 1.050000 Total energy: -893.240590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.240590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.440590 (E_RNA) where: Base-Base interactions energy: -534.767 where: short stacking energy: -229.856 Base-Backbone interact. energy: -0.197 local terms energy: -257.475808 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -78.973 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -827.528080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.528080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.328080 (E_RNA) where: Base-Base interactions energy: -494.846 where: short stacking energy: -203.855 Base-Backbone interact. energy: -1.122 local terms energy: -234.360306 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -66.085 Dist. restrs. and SS energy: -97.200 (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: 290 Temperature: 1.150000 Total energy: -787.153652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.153652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.153652 (E_RNA) where: Base-Base interactions energy: -455.214 where: short stacking energy: -189.141 Base-Backbone interact. energy: -0.298 local terms energy: -232.641026 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -58.514 Dist. restrs. and SS energy: -99.000 (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: 290 Temperature: 1.200000 Total energy: -738.777893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.777893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.977893 (E_RNA) where: Base-Base interactions energy: -432.596 where: short stacking energy: -188.880 Base-Backbone interact. energy: -0.624 local terms energy: -204.758498 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -628.315542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.315542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.115542 (E_RNA) where: Base-Base interactions energy: -343.195 where: short stacking energy: -151.676 Base-Backbone interact. energy: -1.170 local terms energy: -186.750847 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -636.436725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.436725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.636725 (E_RNA) where: Base-Base interactions energy: -342.578 where: short stacking energy: -145.358 Base-Backbone interact. energy: 1.088 local terms energy: -194.146593 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -527.242338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.242338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.642338 (E_RNA) where: Base-Base interactions energy: -284.205 where: short stacking energy: -130.090 Base-Backbone interact. energy: -0.738 local terms energy: -157.699082 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -947.110938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.110938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.310938 (E_RNA) where: Base-Base interactions energy: -578.808 where: short stacking energy: -242.204 Base-Backbone interact. energy: -0.036 local terms energy: -267.467268 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -81.621 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -904.857419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.857419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.057419 (E_RNA) where: Base-Base interactions energy: -529.242 where: short stacking energy: -238.873 Base-Backbone interact. energy: -0.553 local terms energy: -274.262011 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -85.079 Dist. restrs. and SS energy: -100.800 (S_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: 291 Temperature: 1.000000 Total energy: -906.704475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.704475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.904475 (E_RNA) where: Base-Base interactions energy: -542.645 where: short stacking energy: -239.309 Base-Backbone interact. energy: -0.645 local terms energy: -262.614319 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -72.572 Dist. restrs. and SS energy: -100.800 (S_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: 291 Temperature: 1.050000 Total energy: -877.696385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.696385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.896385 (E_RNA) where: Base-Base interactions energy: -537.773 where: short stacking energy: -226.360 Base-Backbone interact. energy: -0.161 local terms energy: -238.962342 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -78.647 Dist. restrs. and SS energy: -100.800 (S_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: -812.973258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.973258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.173258 (E_RNA) where: Base-Base interactions energy: -478.970 where: short stacking energy: -197.846 Base-Backbone interact. energy: 0.308 local terms energy: -233.511397 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -63.908 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -768.685828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.685828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.485828 (E_RNA) where: Base-Base interactions energy: -456.666 where: short stacking energy: -193.392 Base-Backbone interact. energy: 1.609 local terms energy: -216.429187 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -57.918 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -785.659416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.659416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.659416 (E_RNA) where: Base-Base interactions energy: -456.545 where: short stacking energy: -205.474 Base-Backbone interact. energy: 0.119 local terms energy: -230.233647 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -69.646 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -640.922592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.922592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.722592 (E_RNA) where: Base-Base interactions energy: -340.860 where: short stacking energy: -148.065 Base-Backbone interact. energy: -0.521 local terms energy: -202.341385 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -611.095578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.095578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.695578 (E_RNA) where: Base-Base interactions energy: -333.932 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.797 local terms energy: -180.966587 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -481.828561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.828561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.628561 (E_RNA) where: Base-Base interactions energy: -246.023 where: short stacking energy: -101.054 Base-Backbone interact. energy: -1.699 local terms energy: -163.906571 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: -70.200 (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: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -937.622632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.622632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.822632 (E_RNA) where: Base-Base interactions energy: -568.479 where: short stacking energy: -252.037 Base-Backbone interact. energy: -0.176 local terms energy: -268.168076 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -55.782 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -83.494 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -916.544077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.544077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.544077 (E_RNA) where: Base-Base interactions energy: -553.664 where: short stacking energy: -232.889 Base-Backbone interact. energy: -0.478 local terms energy: -263.402792 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -79.783 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -896.487573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.487573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.487573 (E_RNA) where: Base-Base interactions energy: -548.947 where: short stacking energy: -217.743 Base-Backbone interact. energy: -0.829 local terms energy: -247.711312 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -65.814 Dist. restrs. and SS energy: -99.000 (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: 292 Temperature: 1.050000 Total energy: -871.102171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.102171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.302171 (E_RNA) where: Base-Base interactions energy: -528.229 where: short stacking energy: -229.839 Base-Backbone interact. energy: -0.671 local terms energy: -241.402548 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -80.664 Dist. restrs. and SS energy: -100.800 (S_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: 292 Temperature: 1.100000 Total energy: -778.684336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.684336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.684336 (E_RNA) where: Base-Base interactions energy: -468.379 where: short stacking energy: -184.551 Base-Backbone interact. energy: -0.004 local terms energy: -211.301497 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: -99.000 (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: 292 Temperature: 1.150000 Total energy: -805.978550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.978550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.978550 (E_RNA) where: Base-Base interactions energy: -463.076 where: short stacking energy: -199.611 Base-Backbone interact. energy: -1.530 local terms energy: -242.372990 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -68.042 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -775.141353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.141353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.341353 (E_RNA) where: Base-Base interactions energy: -447.184 where: short stacking energy: -179.610 Base-Backbone interact. energy: -1.917 local terms energy: -234.240325 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -674.592911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.592911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.592911 (E_RNA) where: Base-Base interactions energy: -355.547 where: short stacking energy: -142.224 Base-Backbone interact. energy: -2.413 local terms energy: -217.632492 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: -99.000 (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: 292 Temperature: 1.300000 Total energy: -612.831615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.831615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.831615 (E_RNA) where: Base-Base interactions energy: -328.522 where: short stacking energy: -137.619 Base-Backbone interact. energy: -1.159 local terms energy: -184.150325 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -477.158137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.158137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.158137 (E_RNA) where: Base-Base interactions energy: -244.883 where: short stacking energy: -106.802 Base-Backbone interact. energy: -0.901 local terms energy: -159.373574 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: -72.000 (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: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -935.311123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.311123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.311123 (E_RNA) where: Base-Base interactions energy: -567.145 where: short stacking energy: -254.715 Base-Backbone interact. energy: -0.333 local terms energy: -268.832822 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -56.390 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -81.576 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -922.813177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.813177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.013177 (E_RNA) where: Base-Base interactions energy: -557.677 where: short stacking energy: -232.683 Base-Backbone interact. energy: 0.579 local terms energy: -264.914408 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -76.735 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -912.074000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.074000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.074000 (E_RNA) where: Base-Base interactions energy: -550.195 where: short stacking energy: -245.333 Base-Backbone interact. energy: -0.854 local terms energy: -262.024566 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -84.331 Dist. restrs. and SS energy: -99.000 (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: 293 Temperature: 1.050000 Total energy: -873.574952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.574952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.574952 (E_RNA) where: Base-Base interactions energy: -538.759 where: short stacking energy: -212.244 Base-Backbone interact. energy: 0.056 local terms energy: -235.871868 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -799.741333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.741333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.741333 (E_RNA) where: Base-Base interactions energy: -466.261 where: short stacking energy: -187.715 Base-Backbone interact. energy: -1.358 local terms energy: -233.122647 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -55.687 Dist. restrs. and SS energy: -99.000 (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: 293 Temperature: 1.150000 Total energy: -802.390167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.390167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.390167 (E_RNA) where: Base-Base interactions energy: -464.856 where: short stacking energy: -202.460 Base-Backbone interact. energy: -0.557 local terms energy: -237.977118 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -68.466 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -776.714978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.714978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.514978 (E_RNA) where: Base-Base interactions energy: -465.903 where: short stacking energy: -196.980 Base-Backbone interact. energy: -0.476 local terms energy: -213.135925 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -57.545 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -625.580704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.580704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.180704 (E_RNA) where: Base-Base interactions energy: -343.352 where: short stacking energy: -128.917 Base-Backbone interact. energy: 1.419 local terms energy: -188.247973 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: -95.400 (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: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -626.791600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.791600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.391600 (E_RNA) where: Base-Base interactions energy: -351.530 where: short stacking energy: -142.966 Base-Backbone interact. energy: 0.695 local terms energy: -180.556942 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -473.101416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.101416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.501416 (E_RNA) where: Base-Base interactions energy: -251.455 where: short stacking energy: -112.698 Base-Backbone interact. energy: -0.991 local terms energy: -154.056077 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -927.641671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.641671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.841671 (E_RNA) where: Base-Base interactions energy: -557.647 where: short stacking energy: -243.738 Base-Backbone interact. energy: -0.704 local terms energy: -268.490391 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -81.494 Dist. restrs. and SS energy: -100.800 (S_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: 294 Temperature: 0.950000 Total energy: -913.320156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.320156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.520156 (E_RNA) where: Base-Base interactions energy: -537.275 where: short stacking energy: -239.744 Base-Backbone interact. energy: -0.126 local terms energy: -275.119028 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -76.781 Dist. restrs. and SS energy: -100.800 (S_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: 294 Temperature: 1.000000 Total energy: -905.677534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.677534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.877534 (E_RNA) where: Base-Base interactions energy: -560.603 where: short stacking energy: -254.924 Base-Backbone interact. energy: -0.349 local terms energy: -243.925977 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -78.989 Dist. restrs. and SS energy: -100.800 (S_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: 294 Temperature: 1.050000 Total energy: -895.766799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.766799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.766799 (E_RNA) where: Base-Base interactions energy: -524.116 where: short stacking energy: -234.990 Base-Backbone interact. energy: -0.286 local terms energy: -272.365086 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -76.252 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -819.227052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.227052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.227052 (E_RNA) where: Base-Base interactions energy: -476.794 where: short stacking energy: -196.197 Base-Backbone interact. energy: -0.278 local terms energy: -243.154989 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -65.085 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -807.668927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.668927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.868927 (E_RNA) where: Base-Base interactions energy: -473.169 where: short stacking energy: -198.675 Base-Backbone interact. energy: -1.395 local terms energy: -232.304611 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -61.009 Dist. restrs. and SS energy: -100.800 (S_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: 294 Temperature: 1.200000 Total energy: -771.958202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.958202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.758202 (E_RNA) where: Base-Base interactions energy: -464.351 where: short stacking energy: -194.387 Base-Backbone interact. energy: -0.298 local terms energy: -210.109385 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -622.110680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.110680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.110680 (E_RNA) where: Base-Base interactions energy: -363.018 where: short stacking energy: -179.725 Base-Backbone interact. energy: 2.436 local terms energy: -162.529021 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: -99.000 (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: 294 Temperature: 1.300000 Total energy: -592.403491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.403491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.403491 (E_RNA) where: Base-Base interactions energy: -332.824 where: short stacking energy: -144.639 Base-Backbone interact. energy: -0.962 local terms energy: -159.616896 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -480.688875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.688875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.888875 (E_RNA) where: Base-Base interactions energy: -243.913 where: short stacking energy: -104.443 Base-Backbone interact. energy: 0.212 local terms energy: -163.187838 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: -73.800 (S_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: 295 Temperature: 0.900000 Total energy: -929.915873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.915873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.115873 (E_RNA) where: Base-Base interactions energy: -555.280 where: short stacking energy: -247.504 Base-Backbone interact. energy: -0.264 local terms energy: -273.572204 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -76.854 Dist. restrs. and SS energy: -100.800 (S_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: 295 Temperature: 0.950000 Total energy: -933.486814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.486814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.686814 (E_RNA) where: Base-Base interactions energy: -572.528 where: short stacking energy: -244.387 Base-Backbone interact. energy: -0.454 local terms energy: -259.704912 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -76.702 Dist. restrs. and SS energy: -100.800 (S_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: 295 Temperature: 1.000000 Total energy: -900.992364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.992364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.192364 (E_RNA) where: Base-Base interactions energy: -534.431 where: short stacking energy: -241.158 Base-Backbone interact. energy: -1.224 local terms energy: -264.537768 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -76.086 Dist. restrs. and SS energy: -100.800 (S_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: 295 Temperature: 1.050000 Total energy: -863.103009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.103009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.303009 (E_RNA) where: Base-Base interactions energy: -515.149 where: short stacking energy: -213.289 Base-Backbone interact. energy: -1.062 local terms energy: -246.091337 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -67.595 Dist. restrs. and SS energy: -100.800 (S_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: -803.490979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.490979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.690979 (E_RNA) where: Base-Base interactions energy: -475.373 where: short stacking energy: -193.816 Base-Backbone interact. energy: -0.157 local terms energy: -227.160986 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -812.762457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.762457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.962457 (E_RNA) where: Base-Base interactions energy: -497.547 where: short stacking energy: -210.133 Base-Backbone interact. energy: 0.106 local terms energy: -214.520791 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -66.048 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -805.304349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.304349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.504349 (E_RNA) where: Base-Base interactions energy: -493.366 where: short stacking energy: -199.816 Base-Backbone interact. energy: -0.108 local terms energy: -211.030444 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -57.987 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -618.391247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.391247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.391247 (E_RNA) where: Base-Base interactions energy: -337.966 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.063 local terms energy: -181.362160 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: -99.000 (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: 295 Temperature: 1.300000 Total energy: -621.480134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.480134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.480134 (E_RNA) where: Base-Base interactions energy: -332.575 where: short stacking energy: -135.889 Base-Backbone interact. energy: -1.270 local terms energy: -188.635473 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -468.868259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.868259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.268259 (E_RNA) where: Base-Base interactions energy: -247.043 where: short stacking energy: -100.408 Base-Backbone interact. energy: -1.460 local terms energy: -153.764705 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -11.894 Dist. restrs. and SS energy: -66.600 (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: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -936.550697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.550697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.550697 (E_RNA) where: Base-Base interactions energy: -553.832 where: short stacking energy: -237.767 Base-Backbone interact. energy: 0.421 local terms energy: -284.139393 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -63.731 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -84.770 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -906.828708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.828708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.828708 (E_RNA) where: Base-Base interactions energy: -536.785 where: short stacking energy: -242.336 Base-Backbone interact. energy: -0.954 local terms energy: -270.089569 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -79.245 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -905.324748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.324748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.124748 (E_RNA) where: Base-Base interactions energy: -541.907 where: short stacking energy: -232.962 Base-Backbone interact. energy: -2.846 local terms energy: -263.371712 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -80.209 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -863.695188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.695188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.695188 (E_RNA) where: Base-Base interactions energy: -524.992 where: short stacking energy: -219.730 Base-Backbone interact. energy: -0.256 local terms energy: -239.447338 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -68.120 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -830.724491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.724491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.524491 (E_RNA) where: Base-Base interactions energy: -486.846 where: short stacking energy: -209.233 Base-Backbone interact. energy: -0.188 local terms energy: -246.490471 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -65.933 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -791.420596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.420596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.620596 (E_RNA) where: Base-Base interactions energy: -450.403 where: short stacking energy: -195.182 Base-Backbone interact. energy: -0.488 local terms energy: -239.729722 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -57.519 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -771.989372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.989372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.189372 (E_RNA) where: Base-Base interactions energy: -447.783 where: short stacking energy: -194.711 Base-Backbone interact. energy: -0.798 local terms energy: -222.608009 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -65.540 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -590.320075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.720075 (E_RNA) where: Base-Base interactions energy: -294.606 where: short stacking energy: -125.574 Base-Backbone interact. energy: -0.909 local terms energy: -201.205265 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: -93.600 (S_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: 296 Temperature: 1.300000 Total energy: -607.632135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.632135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.832135 (E_RNA) where: Base-Base interactions energy: -335.863 where: short stacking energy: -143.983 Base-Backbone interact. energy: -1.560 local terms energy: -169.408672 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -449.242675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.242675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.042675 (E_RNA) where: Base-Base interactions energy: -242.498 where: short stacking energy: -94.970 Base-Backbone interact. energy: 1.263 local terms energy: -137.807419 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: -70.200 (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: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -937.262244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.262244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.462244 (E_RNA) where: Base-Base interactions energy: -570.458 where: short stacking energy: -257.745 Base-Backbone interact. energy: -0.212 local terms energy: -265.792508 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -82.613 Dist. restrs. and SS energy: -100.800 (S_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: 297 Temperature: 0.950000 Total energy: -910.219526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.219526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.219526 (E_RNA) where: Base-Base interactions energy: -541.899 where: short stacking energy: -238.772 Base-Backbone interact. energy: -0.400 local terms energy: -268.921040 where: bonds (distance) C4'-P energy: -55.632 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -55.877 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -75.431 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -908.956654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.956654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.956654 (E_RNA) where: Base-Base interactions energy: -547.477 where: short stacking energy: -237.725 Base-Backbone interact. energy: -1.453 local terms energy: -261.026095 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -80.523 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -867.361806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.361806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.561806 (E_RNA) where: Base-Base interactions energy: -518.751 where: short stacking energy: -207.917 Base-Backbone interact. energy: -0.788 local terms energy: -247.023387 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -69.259 Dist. restrs. and SS energy: -100.800 (S_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: 297 Temperature: 1.100000 Total energy: -839.910878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.910878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.110878 (E_RNA) where: Base-Base interactions energy: -502.278 where: short stacking energy: -208.893 Base-Backbone interact. energy: -0.169 local terms energy: -236.664202 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -68.609 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -826.391926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.391926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.391926 (E_RNA) where: Base-Base interactions energy: -502.340 where: short stacking energy: -201.036 Base-Backbone interact. energy: 0.301 local terms energy: -225.353345 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -67.227 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -765.914762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.914762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.114762 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -197.166 Base-Backbone interact. energy: 0.067 local terms energy: -225.314859 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -625.839339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.839339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.039339 (E_RNA) where: Base-Base interactions energy: -336.082 where: short stacking energy: -136.899 Base-Backbone interact. energy: -2.803 local terms energy: -186.154648 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -589.349830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.349830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.349830 (E_RNA) where: Base-Base interactions energy: -317.494 where: short stacking energy: -129.066 Base-Backbone interact. energy: 1.913 local terms energy: -174.768531 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -466.444292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.444292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.444292 (E_RNA) where: Base-Base interactions energy: -229.942 where: short stacking energy: -103.326 Base-Backbone interact. energy: -0.690 local terms energy: -163.811943 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: -72.000 (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: 298 Temperature: 0.900000 Total energy: -925.346102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.346102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.546102 (E_RNA) where: Base-Base interactions energy: -554.188 where: short stacking energy: -238.832 Base-Backbone interact. energy: 0.177 local terms energy: -270.534785 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -55.529 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -76.141 Dist. restrs. and SS energy: -100.800 (S_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: 298 Temperature: 0.950000 Total energy: -937.942296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.942296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.742296 (E_RNA) where: Base-Base interactions energy: -569.748 where: short stacking energy: -254.837 Base-Backbone interact. energy: -0.421 local terms energy: -270.573161 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -61.081 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -86.150 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -897.621285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.621285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.821285 (E_RNA) where: Base-Base interactions energy: -538.733 where: short stacking energy: -218.252 Base-Backbone interact. energy: -0.417 local terms energy: -257.671430 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -71.751 Dist. restrs. and SS energy: -100.800 (S_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: 298 Temperature: 1.050000 Total energy: -889.817618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.817618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.817618 (E_RNA) where: Base-Base interactions energy: -529.393 where: short stacking energy: -222.687 Base-Backbone interact. energy: -1.280 local terms energy: -260.144217 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -54.660 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -71.181 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -845.947636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.947636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.147636 (E_RNA) where: Base-Base interactions energy: -505.640 where: short stacking energy: -205.052 Base-Backbone interact. energy: -0.447 local terms energy: -239.060082 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -72.932 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -834.169009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.169009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.169009 (E_RNA) where: Base-Base interactions energy: -490.724 where: short stacking energy: -228.807 Base-Backbone interact. energy: -1.179 local terms energy: -243.266442 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -72.923 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -734.901545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.901545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.101545 (E_RNA) where: Base-Base interactions energy: -429.149 where: short stacking energy: -177.240 Base-Backbone interact. energy: -0.148 local terms energy: -204.804111 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -54.009 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -638.263565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.263565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.263565 (E_RNA) where: Base-Base interactions energy: -335.086 where: short stacking energy: -142.212 Base-Backbone interact. energy: 0.552 local terms energy: -204.730000 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: -99.000 (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: 298 Temperature: 1.300000 Total energy: -613.125043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.125043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.325043 (E_RNA) where: Base-Base interactions energy: -324.118 where: short stacking energy: -124.032 Base-Backbone interact. energy: -2.344 local terms energy: -185.863489 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -450.950147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.950147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.750147 (E_RNA) where: Base-Base interactions energy: -227.969 where: short stacking energy: -96.707 Base-Backbone interact. energy: -1.778 local terms energy: -151.003794 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -13.912 Dist. restrs. and SS energy: -70.200 (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: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -928.831484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.831484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.031484 (E_RNA) where: Base-Base interactions energy: -544.237 where: short stacking energy: -251.414 Base-Backbone interact. energy: -0.119 local terms energy: -283.675625 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -40.260 tors. eta vs tors. theta energy: -85.913 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -918.601848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.601848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.601848 (E_RNA) where: Base-Base interactions energy: -560.867 where: short stacking energy: -248.864 Base-Backbone interact. energy: 0.934 local terms energy: -259.669112 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -84.018 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -907.394758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.394758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.594758 (E_RNA) where: Base-Base interactions energy: -551.692 where: short stacking energy: -234.189 Base-Backbone interact. energy: 0.673 local terms energy: -255.576050 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -76.027 Dist. restrs. and SS energy: -100.800 (S_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: 299 Temperature: 1.050000 Total energy: -869.347327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.347327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.547327 (E_RNA) where: Base-Base interactions energy: -527.612 where: short stacking energy: -229.972 Base-Backbone interact. energy: 0.507 local terms energy: -241.442165 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -73.412 Dist. restrs. and SS energy: -100.800 (S_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: 299 Temperature: 1.100000 Total energy: -827.875342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.875342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.675342 (E_RNA) where: Base-Base interactions energy: -498.144 where: short stacking energy: -210.114 Base-Backbone interact. energy: -0.443 local terms energy: -232.088037 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -70.555 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -816.424163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.424163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.624163 (E_RNA) where: Base-Base interactions energy: -490.062 where: short stacking energy: -213.583 Base-Backbone interact. energy: -0.702 local terms energy: -224.860892 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -68.914 Dist. restrs. and SS energy: -100.800 (S_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: 299 Temperature: 1.200000 Total energy: -720.999116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.999116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.599116 (E_RNA) where: Base-Base interactions energy: -413.966 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.338 local terms energy: -211.295229 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -654.822598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.822598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.022598 (E_RNA) where: Base-Base interactions energy: -397.348 where: short stacking energy: -145.468 Base-Backbone interact. energy: 3.446 local terms energy: -160.120221 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -620.744306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.744306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.544306 (E_RNA) where: Base-Base interactions energy: -340.315 where: short stacking energy: -136.365 Base-Backbone interact. energy: 0.264 local terms energy: -183.493161 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -446.749339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.749339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.549339 (E_RNA) where: Base-Base interactions energy: -219.560 where: short stacking energy: -99.796 Base-Backbone interact. energy: 2.417 local terms energy: -159.405687 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: -70.200 (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: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -934.473731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.473731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.073731 (E_RNA) where: Base-Base interactions energy: -561.640 where: short stacking energy: -246.355 Base-Backbone interact. energy: -0.499 local terms energy: -276.935272 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -82.181 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -934.045399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.045399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.245399 (E_RNA) where: Base-Base interactions energy: -565.791 where: short stacking energy: -251.617 Base-Backbone interact. energy: -0.571 local terms energy: -266.883672 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -85.975 Dist. restrs. and SS energy: -100.800 (S_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: 300 Temperature: 1.000000 Total energy: -912.533457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.533457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.733457 (E_RNA) where: Base-Base interactions energy: -548.012 where: short stacking energy: -241.667 Base-Backbone interact. energy: -0.155 local terms energy: -263.565862 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -79.388 Dist. restrs. and SS energy: -100.800 (S_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: 300 Temperature: 1.050000 Total energy: -898.221707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.221707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.021707 (E_RNA) where: Base-Base interactions energy: -535.126 where: short stacking energy: -242.954 Base-Backbone interact. energy: -1.424 local terms energy: -264.471151 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -84.433 Dist. restrs. and SS energy: -97.200 (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: 300 Temperature: 1.100000 Total energy: -810.253359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.253359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.053359 (E_RNA) where: Base-Base interactions energy: -492.009 where: short stacking energy: -202.957 Base-Backbone interact. energy: -0.287 local terms energy: -220.756947 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -56.913 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -813.957358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.957358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.757358 (E_RNA) where: Base-Base interactions energy: -483.866 where: short stacking energy: -201.851 Base-Backbone interact. energy: -0.105 local terms energy: -232.786232 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -68.222 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -748.470472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.470472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.270472 (E_RNA) where: Base-Base interactions energy: -439.500 where: short stacking energy: -179.652 Base-Backbone interact. energy: -0.786 local terms energy: -210.984844 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -53.108 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -679.010508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.010508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.010508 (E_RNA) where: Base-Base interactions energy: -386.266 where: short stacking energy: -166.542 Base-Backbone interact. energy: -1.715 local terms energy: -192.029231 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: -99.000 (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: 300 Temperature: 1.300000 Total energy: -636.108955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.108955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.908955 (E_RNA) where: Base-Base interactions energy: -340.744 where: short stacking energy: -158.656 Base-Backbone interact. energy: 4.302 local terms energy: -202.467714 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -467.974862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.974862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.774862 (E_RNA) where: Base-Base interactions energy: -245.645 where: short stacking energy: -104.981 Base-Backbone interact. energy: -1.039 local terms energy: -151.090571 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -11.366 Dist. restrs. and SS energy: -70.200 (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: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -938.880932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.880932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.080932 (E_RNA) where: Base-Base interactions energy: -564.940 where: short stacking energy: -252.914 Base-Backbone interact. energy: 0.103 local terms energy: -273.243587 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -84.270 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -904.713781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.713781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.913781 (E_RNA) where: Base-Base interactions energy: -542.296 where: short stacking energy: -232.543 Base-Backbone interact. energy: -0.281 local terms energy: -261.336762 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -79.328 Dist. restrs. and SS energy: -100.800 (S_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: 301 Temperature: 1.000000 Total energy: -915.500831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.500831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.700831 (E_RNA) where: Base-Base interactions energy: -554.802 where: short stacking energy: -230.476 Base-Backbone interact. energy: -0.278 local terms energy: -259.620286 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -79.023 Dist. restrs. and SS energy: -100.800 (S_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: 301 Temperature: 1.050000 Total energy: -865.309304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.309304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.509304 (E_RNA) where: Base-Base interactions energy: -521.738 where: short stacking energy: -215.815 Base-Backbone interact. energy: -1.010 local terms energy: -241.761079 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -69.186 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -845.028948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.028948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.628948 (E_RNA) where: Base-Base interactions energy: -502.100 where: short stacking energy: -220.020 Base-Backbone interact. energy: -0.741 local terms energy: -246.788713 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -73.283 Dist. restrs. and SS energy: -95.400 (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: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -803.039004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.039004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.839004 (E_RNA) where: Base-Base interactions energy: -502.344 where: short stacking energy: -202.024 Base-Backbone interact. energy: -1.398 local terms energy: -202.097210 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -764.943801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.943801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.943801 (E_RNA) where: Base-Base interactions energy: -451.310 where: short stacking energy: -191.309 Base-Backbone interact. energy: -0.305 local terms energy: -214.328505 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -54.379 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -674.816953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.816953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.816953 (E_RNA) where: Base-Base interactions energy: -386.182 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.578 local terms energy: -189.057486 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: -99.000 (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: 301 Temperature: 1.300000 Total energy: -582.774985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.774985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.974985 (E_RNA) where: Base-Base interactions energy: -316.975 where: short stacking energy: -126.306 Base-Backbone interact. energy: -0.443 local terms energy: -164.556949 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -447.531870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.531870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.331870 (E_RNA) where: Base-Base interactions energy: -230.429 where: short stacking energy: -102.356 Base-Backbone interact. energy: 0.702 local terms energy: -147.604806 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: -70.200 (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: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -930.939323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.939323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.139323 (E_RNA) where: Base-Base interactions energy: -554.941 where: short stacking energy: -246.166 Base-Backbone interact. energy: -0.232 local terms energy: -274.966425 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -81.348 Dist. restrs. and SS energy: -100.800 (S_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: 302 Temperature: 0.950000 Total energy: -914.398639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.398639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.598639 (E_RNA) where: Base-Base interactions energy: -545.832 where: short stacking energy: -222.695 Base-Backbone interact. energy: -0.238 local terms energy: -267.528952 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -76.045 Dist. restrs. and SS energy: -100.800 (S_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: 302 Temperature: 1.000000 Total energy: -885.154875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.154875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.354875 (E_RNA) where: Base-Base interactions energy: -540.117 where: short stacking energy: -218.308 Base-Backbone interact. energy: -0.517 local terms energy: -243.720876 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -77.059 Dist. restrs. and SS energy: -100.800 (S_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: 302 Temperature: 1.050000 Total energy: -871.250413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.250413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.450413 (E_RNA) where: Base-Base interactions energy: -527.838 where: short stacking energy: -217.789 Base-Backbone interact. energy: -1.132 local terms energy: -241.480420 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -68.569 Dist. restrs. and SS energy: -100.800 (S_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: 302 Temperature: 1.100000 Total energy: -852.027264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.027264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.027264 (E_RNA) where: Base-Base interactions energy: -491.052 where: short stacking energy: -215.488 Base-Backbone interact. energy: 1.273 local terms energy: -263.248108 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -77.386 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -846.215243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.215243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.215243 (E_RNA) where: Base-Base interactions energy: -500.128 where: short stacking energy: -210.066 Base-Backbone interact. energy: 0.214 local terms energy: -247.300817 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -69.070 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -765.739765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.739765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.939765 (E_RNA) where: Base-Base interactions energy: -450.432 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.774 local terms energy: -213.733691 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -656.719144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.719144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.919144 (E_RNA) where: Base-Base interactions energy: -371.084 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.665 local terms energy: -184.170602 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -610.617851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.617851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.217851 (E_RNA) where: Base-Base interactions energy: -331.730 where: short stacking energy: -148.594 Base-Backbone interact. energy: -1.716 local terms energy: -181.771379 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -489.902652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.902652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.902652 (E_RNA) where: Base-Base interactions energy: -261.497 where: short stacking energy: -121.829 Base-Backbone interact. energy: 4.780 local terms energy: -161.186290 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: -72.000 (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: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -937.165073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.165073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.365073 (E_RNA) where: Base-Base interactions energy: -580.408 where: short stacking energy: -244.444 Base-Backbone interact. energy: -0.594 local terms energy: -255.362985 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -57.750 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -72.472 Dist. restrs. and SS energy: -100.800 (S_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: 303 Temperature: 0.950000 Total energy: -926.990091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.990091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.190091 (E_RNA) where: Base-Base interactions energy: -565.322 where: short stacking energy: -248.488 Base-Backbone interact. energy: 0.836 local terms energy: -261.704227 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -76.334 Dist. restrs. and SS energy: -100.800 (S_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: 303 Temperature: 1.000000 Total energy: -906.624370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.624370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.224370 (E_RNA) where: Base-Base interactions energy: -541.962 where: short stacking energy: -243.375 Base-Backbone interact. energy: -0.132 local terms energy: -269.129538 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -79.493 Dist. restrs. and SS energy: -95.400 (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: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -880.743870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.743870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.543870 (E_RNA) where: Base-Base interactions energy: -535.043 where: short stacking energy: -218.037 Base-Backbone interact. energy: -0.569 local terms energy: -247.931722 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -66.945 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -813.066783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.066783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.066783 (E_RNA) where: Base-Base interactions energy: -479.855 where: short stacking energy: -199.805 Base-Backbone interact. energy: -0.357 local terms energy: -233.854916 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -64.349 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -829.328257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.328257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.328257 (E_RNA) where: Base-Base interactions energy: -506.149 where: short stacking energy: -224.168 Base-Backbone interact. energy: 1.779 local terms energy: -225.958951 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -73.709 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -761.951010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.951010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.151010 (E_RNA) where: Base-Base interactions energy: -448.259 where: short stacking energy: -197.337 Base-Backbone interact. energy: 1.491 local terms energy: -214.383711 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -654.791140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.791140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.391140 (E_RNA) where: Base-Base interactions energy: -357.514 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.616 local terms energy: -201.261730 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: -95.400 (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: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -640.838633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.838633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.838633 (E_RNA) where: Base-Base interactions energy: -350.472 where: short stacking energy: -160.289 Base-Backbone interact. energy: 0.793 local terms energy: -192.160162 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -490.872940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.872940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.472940 (E_RNA) where: Base-Base interactions energy: -266.056 where: short stacking energy: -104.022 Base-Backbone interact. energy: 0.998 local terms energy: -139.415454 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -8.856 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -946.464777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.464777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.664777 (E_RNA) where: Base-Base interactions energy: -581.680 where: short stacking energy: -243.962 Base-Backbone interact. energy: 0.144 local terms energy: -264.128801 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -76.886 Dist. restrs. and SS energy: -100.800 (S_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: 304 Temperature: 0.950000 Total energy: -910.453384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.453384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.653384 (E_RNA) where: Base-Base interactions energy: -548.814 where: short stacking energy: -233.699 Base-Backbone interact. energy: -0.638 local terms energy: -260.200515 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -72.411 Dist. restrs. and SS energy: -100.800 (S_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: 304 Temperature: 1.000000 Total energy: -881.521609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.521609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.521609 (E_RNA) where: Base-Base interactions energy: -536.357 where: short stacking energy: -217.355 Base-Backbone interact. energy: 1.448 local terms energy: -247.613174 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -71.066 Dist. restrs. and SS energy: -99.000 (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: 304 Temperature: 1.050000 Total energy: -883.632071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.632071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.832071 (E_RNA) where: Base-Base interactions energy: -527.181 where: short stacking energy: -220.319 Base-Backbone interact. energy: -0.349 local terms energy: -255.301521 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -74.704 Dist. restrs. and SS energy: -100.800 (S_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: 304 Temperature: 1.100000 Total energy: -806.123178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.123178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.123178 (E_RNA) where: Base-Base interactions energy: -465.463 where: short stacking energy: -197.365 Base-Backbone interact. energy: 0.468 local terms energy: -242.128160 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -66.679 Dist. restrs. and SS energy: -99.000 (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: 304 Temperature: 1.150000 Total energy: -794.782998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.782998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.982998 (E_RNA) where: Base-Base interactions energy: -470.579 where: short stacking energy: -193.159 Base-Backbone interact. energy: -0.020 local terms energy: -223.384311 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -58.677 Dist. restrs. and SS energy: -100.800 (S_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: 304 Temperature: 1.200000 Total energy: -751.779005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.779005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.779005 (E_RNA) where: Base-Base interactions energy: -429.186 where: short stacking energy: -184.333 Base-Backbone interact. energy: -0.213 local terms energy: -223.379992 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -649.092477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.092477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.292477 (E_RNA) where: Base-Base interactions energy: -348.167 where: short stacking energy: -138.453 Base-Backbone interact. energy: -0.082 local terms energy: -200.043677 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -605.859308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.859308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.059308 (E_RNA) where: Base-Base interactions energy: -324.409 where: short stacking energy: -135.744 Base-Backbone interact. energy: 0.800 local terms energy: -181.450644 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -484.669073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.669073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.069073 (E_RNA) where: Base-Base interactions energy: -257.714 where: short stacking energy: -115.940 Base-Backbone interact. energy: 0.528 local terms energy: -160.883472 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -936.268931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.268931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.468931 (E_RNA) where: Base-Base interactions energy: -558.086 where: short stacking energy: -241.171 Base-Backbone interact. energy: -0.117 local terms energy: -277.265828 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -82.052 Dist. restrs. and SS energy: -100.800 (S_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: 305 Temperature: 0.950000 Total energy: -901.090442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.090442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.090442 (E_RNA) where: Base-Base interactions energy: -548.526 where: short stacking energy: -233.273 Base-Backbone interact. energy: -1.419 local terms energy: -252.145370 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -65.305 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -920.703243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.703243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.703243 (E_RNA) where: Base-Base interactions energy: -554.381 where: short stacking energy: -228.803 Base-Backbone interact. energy: -0.130 local terms energy: -267.192762 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -76.954 Dist. restrs. and SS energy: -99.000 (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: 305 Temperature: 1.050000 Total energy: -856.976344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.976344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.776344 (E_RNA) where: Base-Base interactions energy: -514.724 where: short stacking energy: -231.491 Base-Backbone interact. energy: -0.149 local terms energy: -244.902929 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -78.842 Dist. restrs. and SS energy: -97.200 (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: 305 Temperature: 1.100000 Total energy: -825.764747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.764747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.564747 (E_RNA) where: Base-Base interactions energy: -492.113 where: short stacking energy: -203.294 Base-Backbone interact. energy: -0.482 local terms energy: -235.969488 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -64.939 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -794.762600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.762600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.962600 (E_RNA) where: Base-Base interactions energy: -470.689 where: short stacking energy: -202.025 Base-Backbone interact. energy: -0.212 local terms energy: -223.061082 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -67.658 Dist. restrs. and SS energy: -100.800 (S_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: 305 Temperature: 1.200000 Total energy: -731.217754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.217754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.217754 (E_RNA) where: Base-Base interactions energy: -421.149 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.474 local terms energy: -210.594136 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -53.752 Dist. restrs. and SS energy: -99.000 (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: 305 Temperature: 1.250000 Total energy: -609.934918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.934918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.934918 (E_RNA) where: Base-Base interactions energy: -316.398 where: short stacking energy: -132.157 Base-Backbone interact. energy: -0.498 local terms energy: -194.038580 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: -99.000 (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: 305 Temperature: 1.300000 Total energy: -606.881972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.881972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.681972 (E_RNA) where: Base-Base interactions energy: -330.525 where: short stacking energy: -126.727 Base-Backbone interact. energy: 0.740 local terms energy: -179.897545 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -505.281286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.281286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.281286 (E_RNA) where: Base-Base interactions energy: -259.916 where: short stacking energy: -105.953 Base-Backbone interact. energy: 0.393 local terms energy: -173.758117 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: -72.000 (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: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -934.242664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.242664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.242664 (E_RNA) where: Base-Base interactions energy: -570.573 where: short stacking energy: -223.267 Base-Backbone interact. energy: -0.249 local terms energy: -264.420734 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -72.578 Dist. restrs. and SS energy: -99.000 (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: 306 Temperature: 0.950000 Total energy: -903.747521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.747521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.747521 (E_RNA) where: Base-Base interactions energy: -531.380 where: short stacking energy: -218.936 Base-Backbone interact. energy: -0.049 local terms energy: -273.318208 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -71.955 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -892.423539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.423539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.423539 (E_RNA) where: Base-Base interactions energy: -534.489 where: short stacking energy: -232.477 Base-Backbone interact. energy: -1.067 local terms energy: -257.867775 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -74.869 Dist. restrs. and SS energy: -99.000 (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: 306 Temperature: 1.050000 Total energy: -876.899031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.899031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.099031 (E_RNA) where: Base-Base interactions energy: -542.079 where: short stacking energy: -231.157 Base-Backbone interact. energy: -0.659 local terms energy: -233.361221 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -74.102 Dist. restrs. and SS energy: -100.800 (S_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: 306 Temperature: 1.100000 Total energy: -840.978230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.978230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.178230 (E_RNA) where: Base-Base interactions energy: -484.146 where: short stacking energy: -216.259 Base-Backbone interact. energy: -0.094 local terms energy: -255.937808 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -76.031 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -836.395559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.395559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.595559 (E_RNA) where: Base-Base interactions energy: -501.157 where: short stacking energy: -213.078 Base-Backbone interact. energy: -0.099 local terms energy: -234.339643 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -66.796 Dist. restrs. and SS energy: -100.800 (S_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: 306 Temperature: 1.200000 Total energy: -776.477746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.477746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.277746 (E_RNA) where: Base-Base interactions energy: -461.367 where: short stacking energy: -183.398 Base-Backbone interact. energy: -0.558 local terms energy: -217.353533 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -57.628 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -604.218249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.218249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.018249 (E_RNA) where: Base-Base interactions energy: -315.325 where: short stacking energy: -129.526 Base-Backbone interact. energy: -0.484 local terms energy: -191.209007 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -568.008429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.008429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.008429 (E_RNA) where: Base-Base interactions energy: -301.218 where: short stacking energy: -125.378 Base-Backbone interact. energy: 4.343 local terms energy: -172.133186 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -511.055439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.055439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.055439 (E_RNA) where: Base-Base interactions energy: -272.635 where: short stacking energy: -117.414 Base-Backbone interact. energy: 3.419 local terms energy: -169.839571 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: -72.000 (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: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -930.467152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.467152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.467152 (E_RNA) where: Base-Base interactions energy: -558.807 where: short stacking energy: -236.729 Base-Backbone interact. energy: 0.102 local terms energy: -272.761304 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -81.904 Dist. restrs. and SS energy: -99.000 (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: 307 Temperature: 0.950000 Total energy: -891.746307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.746307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.746307 (E_RNA) where: Base-Base interactions energy: -540.247 where: short stacking energy: -241.096 Base-Backbone interact. energy: -2.339 local terms energy: -250.160344 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -72.702 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -888.298113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.298113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.498113 (E_RNA) where: Base-Base interactions energy: -531.466 where: short stacking energy: -216.262 Base-Backbone interact. energy: -0.791 local terms energy: -255.241728 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -72.283 Dist. restrs. and SS energy: -100.800 (S_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: 307 Temperature: 1.050000 Total energy: -867.484498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.484498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.684498 (E_RNA) where: Base-Base interactions energy: -522.386 where: short stacking energy: -215.501 Base-Backbone interact. energy: -0.211 local terms energy: -244.087665 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -53.875 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -67.464 Dist. restrs. and SS energy: -100.800 (S_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: 307 Temperature: 1.100000 Total energy: -839.907473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.907473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.107473 (E_RNA) where: Base-Base interactions energy: -492.097 where: short stacking energy: -208.565 Base-Backbone interact. energy: -0.736 local terms energy: -246.273732 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -74.571 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -820.769651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.769651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.969651 (E_RNA) where: Base-Base interactions energy: -498.752 where: short stacking energy: -224.721 Base-Backbone interact. energy: -1.085 local terms energy: -220.132021 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -73.076 Dist. restrs. and SS energy: -100.800 (S_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: 307 Temperature: 1.200000 Total energy: -781.320526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.320526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.520526 (E_RNA) where: Base-Base interactions energy: -454.773 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.477 local terms energy: -225.270508 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -56.654 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -647.308193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.308193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.108193 (E_RNA) where: Base-Base interactions energy: -353.716 where: short stacking energy: -157.136 Base-Backbone interact. energy: -1.428 local terms energy: -194.963991 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -581.707036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.707036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.907036 (E_RNA) where: Base-Base interactions energy: -298.411 where: short stacking energy: -120.491 Base-Backbone interact. energy: -1.025 local terms energy: -181.471707 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -468.143871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.143871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.143871 (E_RNA) where: Base-Base interactions energy: -230.324 where: short stacking energy: -102.793 Base-Backbone interact. energy: -0.248 local terms energy: -165.571010 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: -72.000 (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: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -898.761696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.761696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.961696 (E_RNA) where: Base-Base interactions energy: -541.723 where: short stacking energy: -227.373 Base-Backbone interact. energy: -0.837 local terms energy: -255.401925 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -69.955 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -922.085945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.085945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.285945 (E_RNA) where: Base-Base interactions energy: -562.991 where: short stacking energy: -247.361 Base-Backbone interact. energy: -1.213 local terms energy: -257.082140 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -79.864 Dist. restrs. and SS energy: -100.800 (S_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: 308 Temperature: 1.000000 Total energy: -880.076758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.076758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.076758 (E_RNA) where: Base-Base interactions energy: -527.079 where: short stacking energy: -210.508 Base-Backbone interact. energy: -0.290 local terms energy: -253.707551 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -72.692 Dist. restrs. and SS energy: -99.000 (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: 308 Temperature: 1.050000 Total energy: -868.356387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.356387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.356387 (E_RNA) where: Base-Base interactions energy: -525.981 where: short stacking energy: -211.855 Base-Backbone interact. energy: -0.483 local terms energy: -242.891788 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -69.696 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -844.813255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.813255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.013255 (E_RNA) where: Base-Base interactions energy: -499.449 where: short stacking energy: -200.125 Base-Backbone interact. energy: -0.222 local terms energy: -244.342380 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -67.065 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -818.510936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.510936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.710936 (E_RNA) where: Base-Base interactions energy: -500.637 where: short stacking energy: -216.808 Base-Backbone interact. energy: -0.992 local terms energy: -216.081350 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -68.788 Dist. restrs. and SS energy: -100.800 (S_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: 308 Temperature: 1.200000 Total energy: -775.420657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.420657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.220657 (E_RNA) where: Base-Base interactions energy: -463.954 where: short stacking energy: -191.984 Base-Backbone interact. energy: 0.010 local terms energy: -214.276764 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -58.636 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -641.533741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.533741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.133741 (E_RNA) where: Base-Base interactions energy: -364.653 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.558 local terms energy: -180.922853 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: -95.400 (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: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -623.616976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.616976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.216976 (E_RNA) where: Base-Base interactions energy: -347.173 where: short stacking energy: -150.466 Base-Backbone interact. energy: -1.674 local terms energy: -179.369215 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -529.597596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.597596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.597596 (E_RNA) where: Base-Base interactions energy: -280.158 where: short stacking energy: -114.439 Base-Backbone interact. energy: 0.568 local terms energy: -151.007477 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -907.511327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.511327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.511327 (E_RNA) where: Base-Base interactions energy: -552.822 where: short stacking energy: -232.849 Base-Backbone interact. energy: -1.433 local terms energy: -254.255944 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -71.982 Dist. restrs. and SS energy: -99.000 (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: 309 Temperature: 0.950000 Total energy: -903.665260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.665260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.665260 (E_RNA) where: Base-Base interactions energy: -558.730 where: short stacking energy: -236.643 Base-Backbone interact. energy: -1.057 local terms energy: -244.878030 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -42.599 tors. eta vs tors. theta energy: -70.411 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -906.303471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.303471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.103471 (E_RNA) where: Base-Base interactions energy: -560.270 where: short stacking energy: -238.410 Base-Backbone interact. energy: -0.772 local terms energy: -248.061091 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -79.966 Dist. restrs. and SS energy: -97.200 (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: 309 Temperature: 1.050000 Total energy: -869.498139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.498139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.498139 (E_RNA) where: Base-Base interactions energy: -530.996 where: short stacking energy: -235.045 Base-Backbone interact. energy: -0.110 local terms energy: -239.392447 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -77.901 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -833.464937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.464937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.464937 (E_RNA) where: Base-Base interactions energy: -510.687 where: short stacking energy: -219.717 Base-Backbone interact. energy: -0.758 local terms energy: -223.020141 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -63.357 Dist. restrs. and SS energy: -99.000 (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: 309 Temperature: 1.150000 Total energy: -853.154277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.154277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.154277 (E_RNA) where: Base-Base interactions energy: -512.117 where: short stacking energy: -215.218 Base-Backbone interact. energy: -0.281 local terms energy: -241.756412 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -67.196 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -754.944202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.944202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.144202 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -175.721 Base-Backbone interact. energy: -0.919 local terms energy: -212.731557 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -56.795 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -613.763832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.763832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.763832 (E_RNA) where: Base-Base interactions energy: -327.098 where: short stacking energy: -136.280 Base-Backbone interact. energy: -0.517 local terms energy: -187.148776 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: -99.000 (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: 309 Temperature: 1.300000 Total energy: -599.760012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.760012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.760012 (E_RNA) where: Base-Base interactions energy: -326.995 where: short stacking energy: -137.922 Base-Backbone interact. energy: -0.169 local terms energy: -173.596597 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -568.440534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.440534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.240534 (E_RNA) where: Base-Base interactions energy: -299.025 where: short stacking energy: -133.888 Base-Backbone interact. energy: 3.994 local terms energy: -176.210064 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -929.565982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.565982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.765982 (E_RNA) where: Base-Base interactions energy: -559.804 where: short stacking energy: -240.744 Base-Backbone interact. energy: -1.122 local terms energy: -267.840336 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -58.155 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -79.231 Dist. restrs. and SS energy: -100.800 (S_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: 310 Temperature: 0.950000 Total energy: -894.110514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.110514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.310514 (E_RNA) where: Base-Base interactions energy: -536.234 where: short stacking energy: -227.352 Base-Backbone interact. energy: -0.115 local terms energy: -256.961847 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -74.856 Dist. restrs. and SS energy: -100.800 (S_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: 310 Temperature: 1.000000 Total energy: -882.465875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.465875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.465875 (E_RNA) where: Base-Base interactions energy: -530.221 where: short stacking energy: -236.482 Base-Backbone interact. energy: -0.188 local terms energy: -253.057522 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -75.448 Dist. restrs. and SS energy: -99.000 (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: 310 Temperature: 1.050000 Total energy: -879.783050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.783050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.783050 (E_RNA) where: Base-Base interactions energy: -540.655 where: short stacking energy: -217.273 Base-Backbone interact. energy: 1.601 local terms energy: -241.729066 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -72.758 Dist. restrs. and SS energy: -99.000 (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: 310 Temperature: 1.100000 Total energy: -841.562695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.562695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.762695 (E_RNA) where: Base-Base interactions energy: -495.450 where: short stacking energy: -205.906 Base-Backbone interact. energy: -0.308 local terms energy: -245.004957 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -65.078 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -800.385849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.385849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.585849 (E_RNA) where: Base-Base interactions energy: -471.300 where: short stacking energy: -204.264 Base-Backbone interact. energy: -0.287 local terms energy: -227.999405 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -58.596 Dist. restrs. and SS energy: -100.800 (S_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: 310 Temperature: 1.200000 Total energy: -788.762966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.762966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.962966 (E_RNA) where: Base-Base interactions energy: -474.186 where: short stacking energy: -203.627 Base-Backbone interact. energy: -0.426 local terms energy: -213.351158 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -67.292 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -596.599556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.599556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.599556 (E_RNA) where: Base-Base interactions energy: -315.734 where: short stacking energy: -146.594 Base-Backbone interact. energy: -1.074 local terms energy: -180.792041 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: -99.000 (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: 310 Temperature: 1.300000 Total energy: -594.539846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.539846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.539846 (E_RNA) where: Base-Base interactions energy: -321.391 where: short stacking energy: -138.610 Base-Backbone interact. energy: -0.753 local terms energy: -173.396403 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -571.754043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.754043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.154043 (E_RNA) where: Base-Base interactions energy: -319.584 where: short stacking energy: -148.354 Base-Backbone interact. energy: -0.740 local terms energy: -157.830344 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -918.415210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.415210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.015210 (E_RNA) where: Base-Base interactions energy: -571.579 where: short stacking energy: -233.056 Base-Backbone interact. energy: -0.940 local terms energy: -250.496715 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -70.050 Dist. restrs. and SS energy: -95.400 (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: 311 Temperature: 0.950000 Total energy: -888.327458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.327458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.527458 (E_RNA) where: Base-Base interactions energy: -535.178 where: short stacking energy: -226.189 Base-Backbone interact. energy: -0.277 local terms energy: -252.073134 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -69.196 Dist. restrs. and SS energy: -100.800 (S_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: 311 Temperature: 1.000000 Total energy: -894.938455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.938455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.138455 (E_RNA) where: Base-Base interactions energy: -560.168 where: short stacking energy: -252.537 Base-Backbone interact. energy: 0.017 local terms energy: -233.988342 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -80.178 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -859.054799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.054799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.854799 (E_RNA) where: Base-Base interactions energy: -506.986 where: short stacking energy: -222.854 Base-Backbone interact. energy: -0.635 local terms energy: -254.233536 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -56.698 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -71.029 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -872.437757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.437757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.437757 (E_RNA) where: Base-Base interactions energy: -525.624 where: short stacking energy: -233.366 Base-Backbone interact. energy: -0.777 local terms energy: -247.036484 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -80.270 Dist. restrs. and SS energy: -99.000 (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: 311 Temperature: 1.150000 Total energy: -797.147064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.147064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.347064 (E_RNA) where: Base-Base interactions energy: -466.537 where: short stacking energy: -197.783 Base-Backbone interact. energy: -0.484 local terms energy: -229.325889 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -63.358 Dist. restrs. and SS energy: -100.800 (S_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: 311 Temperature: 1.200000 Total energy: -776.318569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.318569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.918569 (E_RNA) where: Base-Base interactions energy: -456.935 where: short stacking energy: -192.881 Base-Backbone interact. energy: -0.243 local terms energy: -223.740167 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -65.688 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -636.947644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.947644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.347644 (E_RNA) where: Base-Base interactions energy: -359.627 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.583 local terms energy: -183.138295 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: -93.600 (S_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: 311 Temperature: 1.300000 Total energy: -563.883047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.883047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.683047 (E_RNA) where: Base-Base interactions energy: -300.564 where: short stacking energy: -126.731 Base-Backbone interact. energy: -0.286 local terms energy: -165.833150 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -561.888029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.888029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.888029 (E_RNA) where: Base-Base interactions energy: -299.662 where: short stacking energy: -120.402 Base-Backbone interact. energy: -0.429 local terms energy: -162.796132 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -15.559 Dist. restrs. and SS energy: -99.000 (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: 312 Temperature: 0.900000 Total energy: -943.115128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.115128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.115128 (E_RNA) where: Base-Base interactions energy: -581.254 where: short stacking energy: -228.765 Base-Backbone interact. energy: -0.472 local terms energy: -262.389440 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -68.997 Dist. restrs. and SS energy: -99.000 (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: 312 Temperature: 0.950000 Total energy: -885.385611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.385611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.585611 (E_RNA) where: Base-Base interactions energy: -538.371 where: short stacking energy: -229.247 Base-Backbone interact. energy: -0.323 local terms energy: -245.891446 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -70.360 Dist. restrs. and SS energy: -100.800 (S_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: 312 Temperature: 1.000000 Total energy: -894.410770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.410770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.410770 (E_RNA) where: Base-Base interactions energy: -527.110 where: short stacking energy: -230.636 Base-Backbone interact. energy: -0.045 local terms energy: -268.256177 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -72.500 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -870.804433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.804433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.004433 (E_RNA) where: Base-Base interactions energy: -527.975 where: short stacking energy: -219.512 Base-Backbone interact. energy: 0.774 local terms energy: -242.803852 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -71.878 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -864.004999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.004999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.204999 (E_RNA) where: Base-Base interactions energy: -514.721 where: short stacking energy: -235.169 Base-Backbone interact. energy: -0.355 local terms energy: -248.129613 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -79.494 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -783.178884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.178884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.378884 (E_RNA) where: Base-Base interactions energy: -445.815 where: short stacking energy: -196.309 Base-Backbone interact. energy: -0.476 local terms energy: -236.088052 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -61.068 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -731.334289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.334289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.334289 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -175.603 Base-Backbone interact. energy: -1.277 local terms energy: -205.051435 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -676.742114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.742114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.542114 (E_RNA) where: Base-Base interactions energy: -388.856 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.881 local terms energy: -189.805374 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: -97.200 (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: 312 Temperature: 1.300000 Total energy: -585.430939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.430939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.030939 (E_RNA) where: Base-Base interactions energy: -322.080 where: short stacking energy: -138.043 Base-Backbone interact. energy: -0.730 local terms energy: -167.221228 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -574.615878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.615878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.415878 (E_RNA) where: Base-Base interactions energy: -316.820 where: short stacking energy: -137.034 Base-Backbone interact. energy: -1.153 local terms energy: -159.443201 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -926.676188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.676188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.876188 (E_RNA) where: Base-Base interactions energy: -568.856 where: short stacking energy: -224.835 Base-Backbone interact. energy: -0.519 local terms energy: -256.501034 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -72.107 Dist. restrs. and SS energy: -100.800 (S_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: 313 Temperature: 0.950000 Total energy: -908.640815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.640815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.440815 (E_RNA) where: Base-Base interactions energy: -537.479 where: short stacking energy: -235.714 Base-Backbone interact. energy: -0.600 local terms energy: -273.362106 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -54.003 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -73.277 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -930.606029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.606029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.206029 (E_RNA) where: Base-Base interactions energy: -570.205 where: short stacking energy: -254.391 Base-Backbone interact. energy: -0.018 local terms energy: -264.982528 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -82.420 Dist. restrs. and SS energy: -95.400 (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: 313 Temperature: 1.050000 Total energy: -901.332007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.332007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.132007 (E_RNA) where: Base-Base interactions energy: -542.115 where: short stacking energy: -239.335 Base-Backbone interact. energy: -0.489 local terms energy: -261.527135 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -42.957 tors. eta vs tors. theta energy: -80.312 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -836.548517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.548517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.548517 (E_RNA) where: Base-Base interactions energy: -512.534 where: short stacking energy: -216.552 Base-Backbone interact. energy: -0.242 local terms energy: -224.772783 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -68.991 Dist. restrs. and SS energy: -99.000 (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: 313 Temperature: 1.150000 Total energy: -787.142965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.142965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.142965 (E_RNA) where: Base-Base interactions energy: -486.775 where: short stacking energy: -182.101 Base-Backbone interact. energy: -0.530 local terms energy: -200.838591 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -62.742 Dist. restrs. and SS energy: -99.000 (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: 313 Temperature: 1.200000 Total energy: -766.620282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.620282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.420282 (E_RNA) where: Base-Base interactions energy: -452.638 where: short stacking energy: -184.554 Base-Backbone interact. energy: 0.926 local terms energy: -217.708558 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -55.704 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -696.751501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.751501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.951501 (E_RNA) where: Base-Base interactions energy: -380.195 where: short stacking energy: -177.156 Base-Backbone interact. energy: 1.619 local terms energy: -217.375316 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -56.882 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -641.636377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.636377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.436377 (E_RNA) where: Base-Base interactions energy: -342.084 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.396 local terms energy: -201.956526 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -577.250309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.250309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.850309 (E_RNA) where: Base-Base interactions energy: -295.266 where: short stacking energy: -125.919 Base-Backbone interact. energy: 0.190 local terms energy: -186.774144 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -926.726547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.726547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.726547 (E_RNA) where: Base-Base interactions energy: -558.337 where: short stacking energy: -228.831 Base-Backbone interact. energy: -0.524 local terms energy: -268.866093 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -73.731 Dist. restrs. and SS energy: -99.000 (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: 314 Temperature: 0.950000 Total energy: -914.554040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.554040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.754040 (E_RNA) where: Base-Base interactions energy: -554.074 where: short stacking energy: -213.459 Base-Backbone interact. energy: -1.506 local terms energy: -258.173807 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -67.254 Dist. restrs. and SS energy: -100.800 (S_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: 314 Temperature: 1.000000 Total energy: -913.119114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.119114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.919114 (E_RNA) where: Base-Base interactions energy: -557.832 where: short stacking energy: -246.307 Base-Backbone interact. energy: -0.112 local terms energy: -257.974690 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -82.705 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -867.040865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.040865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.840865 (E_RNA) where: Base-Base interactions energy: -522.272 where: short stacking energy: -217.162 Base-Backbone interact. energy: -1.013 local terms energy: -246.556193 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -74.745 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -840.128145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.128145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.328145 (E_RNA) where: Base-Base interactions energy: -501.787 where: short stacking energy: -220.244 Base-Backbone interact. energy: -0.216 local terms energy: -237.325349 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -69.460 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -836.987818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.987818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.987818 (E_RNA) where: Base-Base interactions energy: -500.990 where: short stacking energy: -218.846 Base-Backbone interact. energy: -0.820 local terms energy: -236.178570 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -72.613 Dist. restrs. and SS energy: -99.000 (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: 314 Temperature: 1.200000 Total energy: -799.078067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.078067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.278067 (E_RNA) where: Base-Base interactions energy: -458.873 where: short stacking energy: -194.006 Base-Backbone interact. energy: 0.500 local terms energy: -239.905727 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -66.465 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -702.080143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.080143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.080143 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.278 local terms energy: -203.143520 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -630.989557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.989557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.189557 (E_RNA) where: Base-Base interactions energy: -344.734 where: short stacking energy: -132.684 Base-Backbone interact. energy: 0.845 local terms energy: -186.300238 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -572.198354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.198354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.998354 (E_RNA) where: Base-Base interactions energy: -312.374 where: short stacking energy: -131.873 Base-Backbone interact. energy: -2.427 local terms energy: -160.197360 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -924.818640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.818640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.018640 (E_RNA) where: Base-Base interactions energy: -559.455 where: short stacking energy: -244.970 Base-Backbone interact. energy: -0.324 local terms energy: -264.239907 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -81.876 Dist. restrs. and SS energy: -100.800 (S_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: 315 Temperature: 0.950000 Total energy: -926.262083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.262083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.462083 (E_RNA) where: Base-Base interactions energy: -536.655 where: short stacking energy: -244.165 Base-Backbone interact. energy: -0.030 local terms energy: -288.777153 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -62.312 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -84.611 Dist. restrs. and SS energy: -100.800 (S_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: 315 Temperature: 1.000000 Total energy: -903.047087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.047087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.047087 (E_RNA) where: Base-Base interactions energy: -553.075 where: short stacking energy: -227.675 Base-Backbone interact. energy: -1.615 local terms energy: -249.357860 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -74.004 Dist. restrs. and SS energy: -99.000 (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: 315 Temperature: 1.050000 Total energy: -867.798164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.798164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.798164 (E_RNA) where: Base-Base interactions energy: -523.623 where: short stacking energy: -228.868 Base-Backbone interact. energy: -0.668 local terms energy: -244.507833 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -76.237 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -862.788632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.788632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.588632 (E_RNA) where: Base-Base interactions energy: -518.028 where: short stacking energy: -222.325 Base-Backbone interact. energy: -0.829 local terms energy: -246.731764 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -70.717 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -838.977220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.977220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.377220 (E_RNA) where: Base-Base interactions energy: -500.794 where: short stacking energy: -219.637 Base-Backbone interact. energy: 1.491 local terms energy: -246.074035 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -72.783 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -797.362999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.362999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.562999 (E_RNA) where: Base-Base interactions energy: -485.231 where: short stacking energy: -198.350 Base-Backbone interact. energy: 0.190 local terms energy: -211.522038 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -68.762 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -621.133979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.133979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.333979 (E_RNA) where: Base-Base interactions energy: -333.777 where: short stacking energy: -145.907 Base-Backbone interact. energy: 0.498 local terms energy: -187.054447 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -646.263707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.263707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.463707 (E_RNA) where: Base-Base interactions energy: -355.804 where: short stacking energy: -141.782 Base-Backbone interact. energy: -0.838 local terms energy: -188.821744 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -561.274635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.274635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.274635 (E_RNA) where: Base-Base interactions energy: -299.117 where: short stacking energy: -122.400 Base-Backbone interact. energy: -0.623 local terms energy: -171.534112 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: -90.000 (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: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -928.862404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.862404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.062404 (E_RNA) where: Base-Base interactions energy: -562.141 where: short stacking energy: -248.280 Base-Backbone interact. energy: -0.110 local terms energy: -265.811560 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -79.008 Dist. restrs. and SS energy: -100.800 (S_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: 316 Temperature: 0.950000 Total energy: -890.011482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.011482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.211482 (E_RNA) where: Base-Base interactions energy: -523.964 where: short stacking energy: -224.444 Base-Backbone interact. energy: -0.387 local terms energy: -264.859902 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -69.338 Dist. restrs. and SS energy: -100.800 (S_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: 316 Temperature: 1.000000 Total energy: -882.806675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.806675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.006675 (E_RNA) where: Base-Base interactions energy: -533.408 where: short stacking energy: -227.335 Base-Backbone interact. energy: -0.326 local terms energy: -248.272499 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -73.166 Dist. restrs. and SS energy: -100.800 (S_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: 316 Temperature: 1.050000 Total energy: -862.785517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.785517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.585517 (E_RNA) where: Base-Base interactions energy: -531.868 where: short stacking energy: -231.350 Base-Backbone interact. energy: -0.274 local terms energy: -233.443480 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -73.312 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -849.250646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.250646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.050646 (E_RNA) where: Base-Base interactions energy: -511.060 where: short stacking energy: -217.250 Base-Backbone interact. energy: -0.535 local terms energy: -240.455657 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -54.990 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -70.935 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -853.823008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.823008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.623008 (E_RNA) where: Base-Base interactions energy: -513.686 where: short stacking energy: -219.106 Base-Backbone interact. energy: -0.499 local terms energy: -242.438280 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -75.016 Dist. restrs. and SS energy: -97.200 (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: 316 Temperature: 1.200000 Total energy: -772.842582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.842582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.442582 (E_RNA) where: Base-Base interactions energy: -465.458 where: short stacking energy: -192.427 Base-Backbone interact. energy: 0.465 local terms energy: -212.449435 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -60.097 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -631.296608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.296608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.296608 (E_RNA) where: Base-Base interactions energy: -344.301 where: short stacking energy: -145.638 Base-Backbone interact. energy: -1.681 local terms energy: -186.315064 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: -99.000 (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: 316 Temperature: 1.300000 Total energy: -650.856465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.856465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.056465 (E_RNA) where: Base-Base interactions energy: -357.453 where: short stacking energy: -146.209 Base-Backbone interact. energy: -0.611 local terms energy: -191.992876 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -596.624603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.624603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.824603 (E_RNA) where: Base-Base interactions energy: -328.092 where: short stacking energy: -145.778 Base-Backbone interact. energy: 3.726 local terms energy: -180.458618 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: -91.800 (S_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: 317 Temperature: 0.900000 Total energy: -944.731836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.731836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.931836 (E_RNA) where: Base-Base interactions energy: -560.334 where: short stacking energy: -250.960 Base-Backbone interact. energy: -0.085 local terms energy: -283.512506 where: bonds (distance) C4'-P energy: -56.483 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -85.356 Dist. restrs. and SS energy: -100.800 (S_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: 317 Temperature: 0.950000 Total energy: -923.569068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.569068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.769068 (E_RNA) where: Base-Base interactions energy: -559.967 where: short stacking energy: -231.362 Base-Backbone interact. energy: -1.895 local terms energy: -260.906848 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -75.114 Dist. restrs. and SS energy: -100.800 (S_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: 317 Temperature: 1.000000 Total energy: -869.233880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.233880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.433880 (E_RNA) where: Base-Base interactions energy: -519.430 where: short stacking energy: -218.408 Base-Backbone interact. energy: -1.047 local terms energy: -247.956844 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -69.071 Dist. restrs. and SS energy: -100.800 (S_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: 317 Temperature: 1.050000 Total energy: -860.721224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.721224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.921224 (E_RNA) where: Base-Base interactions energy: -516.994 where: short stacking energy: -216.165 Base-Backbone interact. energy: -0.671 local terms energy: -242.256140 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -70.951 Dist. restrs. and SS energy: -100.800 (S_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: 317 Temperature: 1.100000 Total energy: -805.164046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.164046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.364046 (E_RNA) where: Base-Base interactions energy: -474.023 where: short stacking energy: -201.643 Base-Backbone interact. energy: -1.350 local terms energy: -228.990825 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -61.120 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -840.281805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.281805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.281805 (E_RNA) where: Base-Base interactions energy: -512.265 where: short stacking energy: -227.031 Base-Backbone interact. energy: 0.418 local terms energy: -229.435471 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -74.671 Dist. restrs. and SS energy: -99.000 (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: 317 Temperature: 1.200000 Total energy: -782.254075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.254075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.254075 (E_RNA) where: Base-Base interactions energy: -460.913 where: short stacking energy: -196.208 Base-Backbone interact. energy: 0.643 local terms energy: -222.983593 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -59.836 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -622.751090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.751090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.951090 (E_RNA) where: Base-Base interactions energy: -312.209 where: short stacking energy: -132.442 Base-Backbone interact. energy: -0.339 local terms energy: -209.403038 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -617.932295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.932295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.532295 (E_RNA) where: Base-Base interactions energy: -340.408 where: short stacking energy: -138.606 Base-Backbone interact. energy: -0.098 local terms energy: -182.026211 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -572.596336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.796336 (E_RNA) where: Base-Base interactions energy: -309.948 where: short stacking energy: -124.692 Base-Backbone interact. energy: -0.990 local terms energy: -160.858624 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: -100.800 (S_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: -938.743619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.743619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.943619 (E_RNA) where: Base-Base interactions energy: -562.260 where: short stacking energy: -239.705 Base-Backbone interact. energy: -0.356 local terms energy: -275.328243 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -77.044 Dist. restrs. and SS energy: -100.800 (S_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: 318 Temperature: 0.950000 Total energy: -917.008384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.008384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.208384 (E_RNA) where: Base-Base interactions energy: -552.647 where: short stacking energy: -242.490 Base-Backbone interact. energy: -0.020 local terms energy: -263.542134 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -80.284 Dist. restrs. and SS energy: -100.800 (S_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: 318 Temperature: 1.000000 Total energy: -880.291786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.291786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.491786 (E_RNA) where: Base-Base interactions energy: -528.068 where: short stacking energy: -218.558 Base-Backbone interact. energy: -2.628 local terms energy: -248.795585 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -74.077 Dist. restrs. and SS energy: -100.800 (S_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: 318 Temperature: 1.050000 Total energy: -847.207696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.207696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.207696 (E_RNA) where: Base-Base interactions energy: -517.132 where: short stacking energy: -218.988 Base-Backbone interact. energy: -1.202 local terms energy: -229.873620 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -66.758 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -824.663569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.663569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.463569 (E_RNA) where: Base-Base interactions energy: -504.898 where: short stacking energy: -198.453 Base-Backbone interact. energy: -0.146 local terms energy: -222.418970 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -67.905 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -810.412854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.412854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.412854 (E_RNA) where: Base-Base interactions energy: -486.474 where: short stacking energy: -200.465 Base-Backbone interact. energy: -2.371 local terms energy: -222.568115 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -62.459 Dist. restrs. and SS energy: -99.000 (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: 318 Temperature: 1.200000 Total energy: -781.186010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.186010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.186010 (E_RNA) where: Base-Base interactions energy: -459.333 where: short stacking energy: -200.590 Base-Backbone interact. energy: 0.310 local terms energy: -223.163676 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -66.178 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -620.769928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.769928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.969928 (E_RNA) where: Base-Base interactions energy: -331.952 where: short stacking energy: -121.144 Base-Backbone interact. energy: -0.866 local terms energy: -187.151391 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -630.147501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.147501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.947501 (E_RNA) where: Base-Base interactions energy: -356.402 where: short stacking energy: -148.602 Base-Backbone interact. energy: -1.160 local terms energy: -175.385971 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -582.674343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.674343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.674343 (E_RNA) where: Base-Base interactions energy: -321.975 where: short stacking energy: -125.677 Base-Backbone interact. energy: -0.068 local terms energy: -161.632069 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: -99.000 (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: 319 Temperature: 0.900000 Total energy: -926.872817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.872817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.072817 (E_RNA) where: Base-Base interactions energy: -556.314 where: short stacking energy: -240.801 Base-Backbone interact. energy: 0.602 local terms energy: -270.360505 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -77.302 Dist. restrs. and SS energy: -100.800 (S_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: 319 Temperature: 0.950000 Total energy: -913.202005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.202005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.202005 (E_RNA) where: Base-Base interactions energy: -554.518 where: short stacking energy: -232.897 Base-Backbone interact. energy: -0.168 local terms energy: -259.515141 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -76.630 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -916.365765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.365765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.565765 (E_RNA) where: Base-Base interactions energy: -557.230 where: short stacking energy: -232.108 Base-Backbone interact. energy: 0.995 local terms energy: -259.329986 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -71.628 Dist. restrs. and SS energy: -100.800 (S_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: 319 Temperature: 1.050000 Total energy: -867.226776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.226776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.426776 (E_RNA) where: Base-Base interactions energy: -516.549 where: short stacking energy: -208.797 Base-Backbone interact. energy: -1.340 local terms energy: -248.538025 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -67.205 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -856.856416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.856416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.856416 (E_RNA) where: Base-Base interactions energy: -514.363 where: short stacking energy: -223.289 Base-Backbone interact. energy: -0.209 local terms energy: -243.284322 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -70.893 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -817.933831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.933831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.933831 (E_RNA) where: Base-Base interactions energy: -491.773 where: short stacking energy: -210.017 Base-Backbone interact. energy: -1.510 local terms energy: -225.649895 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -60.291 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -786.254402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.254402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.454402 (E_RNA) where: Base-Base interactions energy: -458.154 where: short stacking energy: -191.992 Base-Backbone interact. energy: -0.435 local terms energy: -226.865014 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -630.211074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.211074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.211074 (E_RNA) where: Base-Base interactions energy: -341.573 where: short stacking energy: -136.248 Base-Backbone interact. energy: -0.480 local terms energy: -189.158387 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: -99.000 (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: 319 Temperature: 1.300000 Total energy: -635.746106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.746106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.946106 (E_RNA) where: Base-Base interactions energy: -352.258 where: short stacking energy: -132.111 Base-Backbone interact. energy: -0.855 local terms energy: -181.833068 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -597.581693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.581693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.781693 (E_RNA) where: Base-Base interactions energy: -317.617 where: short stacking energy: -128.848 Base-Backbone interact. energy: -0.583 local terms energy: -178.581039 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: -100.800 (S_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: 320 Temperature: 0.900000 Total energy: -939.178914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.178914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.378914 (E_RNA) where: Base-Base interactions energy: -577.323 where: short stacking energy: -251.929 Base-Backbone interact. energy: 0.096 local terms energy: -261.151706 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -78.961 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -907.055402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.055402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.255402 (E_RNA) where: Base-Base interactions energy: -550.566 where: short stacking energy: -237.849 Base-Backbone interact. energy: -1.065 local terms energy: -254.624397 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -77.282 Dist. restrs. and SS energy: -100.800 (S_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: -904.043305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.043305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.243305 (E_RNA) where: Base-Base interactions energy: -573.804 where: short stacking energy: -241.454 Base-Backbone interact. energy: -0.378 local terms energy: -229.061332 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -74.581 Dist. restrs. and SS energy: -100.800 (S_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: 320 Temperature: 1.050000 Total energy: -888.892559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.892559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.692559 (E_RNA) where: Base-Base interactions energy: -543.830 where: short stacking energy: -235.581 Base-Backbone interact. energy: -0.223 local terms energy: -247.639463 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -71.919 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -854.352240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.352240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.352240 (E_RNA) where: Base-Base interactions energy: -506.328 where: short stacking energy: -204.405 Base-Backbone interact. energy: -0.045 local terms energy: -248.979261 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -72.822 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -778.927729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.927729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.127729 (E_RNA) where: Base-Base interactions energy: -450.861 where: short stacking energy: -208.802 Base-Backbone interact. energy: -0.277 local terms energy: -226.990082 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -55.847 Dist. restrs. and SS energy: -100.800 (S_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: -770.018764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.018764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.818764 (E_RNA) where: Base-Base interactions energy: -455.357 where: short stacking energy: -199.078 Base-Backbone interact. energy: -0.132 local terms energy: -217.329780 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -61.937 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -645.238772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.238772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.438772 (E_RNA) where: Base-Base interactions energy: -353.706 where: short stacking energy: -160.883 Base-Backbone interact. energy: 0.614 local terms energy: -200.346959 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -621.415792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.415792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.215792 (E_RNA) where: Base-Base interactions energy: -336.403 where: short stacking energy: -144.008 Base-Backbone interact. energy: -0.713 local terms energy: -187.099308 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -629.318009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.318009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.318009 (E_RNA) where: Base-Base interactions energy: -343.726 where: short stacking energy: -133.581 Base-Backbone interact. energy: 0.377 local terms energy: -186.969438 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -930.142197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.142197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.142197 (E_RNA) where: Base-Base interactions energy: -555.784 where: short stacking energy: -241.919 Base-Backbone interact. energy: -0.210 local terms energy: -275.147373 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -75.343 Dist. restrs. and SS energy: -99.000 (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: 321 Temperature: 0.950000 Total energy: -930.402822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.402822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.602822 (E_RNA) where: Base-Base interactions energy: -565.889 where: short stacking energy: -251.651 Base-Backbone interact. energy: -0.150 local terms energy: -263.563984 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -81.259 Dist. restrs. and SS energy: -100.800 (S_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: 321 Temperature: 1.000000 Total energy: -888.787928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.787928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.587928 (E_RNA) where: Base-Base interactions energy: -533.640 where: short stacking energy: -232.418 Base-Backbone interact. energy: -0.214 local terms energy: -257.733440 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -74.855 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -887.939024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.939024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.139024 (E_RNA) where: Base-Base interactions energy: -534.571 where: short stacking energy: -227.090 Base-Backbone interact. energy: -0.528 local terms energy: -252.040797 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -78.252 Dist. restrs. and SS energy: -100.800 (S_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: 321 Temperature: 1.100000 Total energy: -857.918480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.918480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.118480 (E_RNA) where: Base-Base interactions energy: -513.570 where: short stacking energy: -214.899 Base-Backbone interact. energy: -0.658 local terms energy: -242.890531 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -67.478 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -761.995751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.995751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.195751 (E_RNA) where: Base-Base interactions energy: -449.619 where: short stacking energy: -179.175 Base-Backbone interact. energy: -1.260 local terms energy: -210.316678 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: -100.800 (S_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: 321 Temperature: 1.200000 Total energy: -769.093867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.093867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.293867 (E_RNA) where: Base-Base interactions energy: -469.225 where: short stacking energy: -200.464 Base-Backbone interact. energy: 0.458 local terms energy: -199.526656 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -609.453725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.453725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.253725 (E_RNA) where: Base-Base interactions energy: -333.058 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.401 local terms energy: -178.794786 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: -97.200 (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: 321 Temperature: 1.300000 Total energy: -620.212911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.212911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.412911 (E_RNA) where: Base-Base interactions energy: -337.223 where: short stacking energy: -138.373 Base-Backbone interact. energy: -0.502 local terms energy: -181.688408 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -623.676608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.676608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.676608 (E_RNA) where: Base-Base interactions energy: -353.814 where: short stacking energy: -148.105 Base-Backbone interact. energy: -0.300 local terms energy: -170.562635 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: -99.000 (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: 322 Temperature: 0.900000 Total energy: -938.175865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.175865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.375865 (E_RNA) where: Base-Base interactions energy: -576.208 where: short stacking energy: -249.265 Base-Backbone interact. energy: -0.020 local terms energy: -261.147804 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -80.657 Dist. restrs. and SS energy: -100.800 (S_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: 322 Temperature: 0.950000 Total energy: -908.969074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.969074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.969074 (E_RNA) where: Base-Base interactions energy: -559.624 where: short stacking energy: -223.414 Base-Backbone interact. energy: 0.268 local terms energy: -250.612995 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -68.549 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -875.072105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.072105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.072105 (E_RNA) where: Base-Base interactions energy: -531.509 where: short stacking energy: -231.103 Base-Backbone interact. energy: -0.183 local terms energy: -244.379988 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -71.989 Dist. restrs. and SS energy: -99.000 (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: 322 Temperature: 1.050000 Total energy: -882.683852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.683852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.883852 (E_RNA) where: Base-Base interactions energy: -532.346 where: short stacking energy: -236.594 Base-Backbone interact. energy: 1.172 local terms energy: -250.710141 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -77.161 Dist. restrs. and SS energy: -100.800 (S_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: 322 Temperature: 1.100000 Total energy: -844.104697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.104697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.304697 (E_RNA) where: Base-Base interactions energy: -517.002 where: short stacking energy: -210.029 Base-Backbone interact. energy: 0.746 local terms energy: -227.049178 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -69.594 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -792.692230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.692230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.692230 (E_RNA) where: Base-Base interactions energy: -475.482 where: short stacking energy: -211.815 Base-Backbone interact. energy: -0.145 local terms energy: -218.065605 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -66.053 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -783.655742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.655742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.855742 (E_RNA) where: Base-Base interactions energy: -461.498 where: short stacking energy: -184.143 Base-Backbone interact. energy: -0.735 local terms energy: -220.622597 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -56.877 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -621.150723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.150723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.150723 (E_RNA) where: Base-Base interactions energy: -332.441 where: short stacking energy: -134.607 Base-Backbone interact. energy: -1.056 local terms energy: -188.653748 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -612.877010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.877010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.677010 (E_RNA) where: Base-Base interactions energy: -340.296 where: short stacking energy: -143.246 Base-Backbone interact. energy: 0.967 local terms energy: -176.347634 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -587.712645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.712645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.112645 (E_RNA) where: Base-Base interactions energy: -310.269 where: short stacking energy: -128.622 Base-Backbone interact. energy: -1.090 local terms energy: -182.753945 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -940.915223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.915223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.115223 (E_RNA) where: Base-Base interactions energy: -563.276 where: short stacking energy: -253.980 Base-Backbone interact. energy: -0.038 local terms energy: -276.800833 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -58.943 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -81.310 Dist. restrs. and SS energy: -100.800 (S_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: 323 Temperature: 0.950000 Total energy: -924.490474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.490474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.690474 (E_RNA) where: Base-Base interactions energy: -549.783 where: short stacking energy: -237.162 Base-Backbone interact. energy: -0.661 local terms energy: -273.246099 where: bonds (distance) C4'-P energy: -50.718 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -83.693 Dist. restrs. and SS energy: -100.800 (S_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: 323 Temperature: 1.000000 Total energy: -900.963250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.963250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.963250 (E_RNA) where: Base-Base interactions energy: -544.420 where: short stacking energy: -236.943 Base-Backbone interact. energy: -0.296 local terms energy: -257.248052 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -68.951 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -875.473769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.473769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.473769 (E_RNA) where: Base-Base interactions energy: -516.111 where: short stacking energy: -224.420 Base-Backbone interact. energy: -0.121 local terms energy: -260.241953 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -78.045 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -834.097903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.097903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.097903 (E_RNA) where: Base-Base interactions energy: -499.078 where: short stacking energy: -211.774 Base-Backbone interact. energy: -0.091 local terms energy: -235.929257 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -67.894 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -794.205077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.205077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.805077 (E_RNA) where: Base-Base interactions energy: -474.525 where: short stacking energy: -202.981 Base-Backbone interact. energy: -0.608 local terms energy: -223.671573 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -63.658 Dist. restrs. and SS energy: -95.400 (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: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -795.495084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.495084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.295084 (E_RNA) where: Base-Base interactions energy: -501.101 where: short stacking energy: -223.596 Base-Backbone interact. energy: 3.486 local terms energy: -200.679834 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -69.863 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -641.122887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.122887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.922887 (E_RNA) where: Base-Base interactions energy: -345.412 where: short stacking energy: -158.687 Base-Backbone interact. energy: -1.020 local terms energy: -197.491160 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -54.039 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -630.769628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.769628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.769628 (E_RNA) where: Base-Base interactions energy: -329.060 where: short stacking energy: -152.101 Base-Backbone interact. energy: -1.407 local terms energy: -201.303334 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -556.282598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.282598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.282598 (E_RNA) where: Base-Base interactions energy: -288.154 where: short stacking energy: -124.220 Base-Backbone interact. energy: 3.375 local terms energy: -181.503204 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: -90.000 (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: 324 Temperature: 0.900000 Total energy: -920.478261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.478261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.678261 (E_RNA) where: Base-Base interactions energy: -542.852 where: short stacking energy: -245.479 Base-Backbone interact. energy: -0.686 local terms energy: -276.140262 where: bonds (distance) C4'-P energy: -55.236 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -76.024 Dist. restrs. and SS energy: -100.800 (S_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: 324 Temperature: 0.950000 Total energy: -918.495224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.495224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.495224 (E_RNA) where: Base-Base interactions energy: -554.746 where: short stacking energy: -233.000 Base-Backbone interact. energy: -0.060 local terms energy: -264.689402 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -85.229 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -900.524645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.524645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.324645 (E_RNA) where: Base-Base interactions energy: -550.886 where: short stacking energy: -238.809 Base-Backbone interact. energy: -0.432 local terms energy: -252.006775 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -76.453 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -861.459399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.459399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.659399 (E_RNA) where: Base-Base interactions energy: -533.372 where: short stacking energy: -220.052 Base-Backbone interact. energy: -1.206 local terms energy: -226.081137 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -74.939 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -852.480851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.480851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.680851 (E_RNA) where: Base-Base interactions energy: -519.818 where: short stacking energy: -219.867 Base-Backbone interact. energy: -0.712 local terms energy: -231.151627 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -69.993 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -771.974050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.974050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.174050 (E_RNA) where: Base-Base interactions energy: -456.903 where: short stacking energy: -198.514 Base-Backbone interact. energy: 0.352 local terms energy: -214.622547 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -61.082 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -819.510574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.510574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.710574 (E_RNA) where: Base-Base interactions energy: -481.577 where: short stacking energy: -200.241 Base-Backbone interact. energy: 1.233 local terms energy: -238.367287 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -60.287 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -654.500988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.500988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.100988 (E_RNA) where: Base-Base interactions energy: -368.138 where: short stacking energy: -134.514 Base-Backbone interact. energy: -1.574 local terms energy: -189.388212 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: -95.400 (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: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -599.741367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.741367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.941367 (E_RNA) where: Base-Base interactions energy: -323.751 where: short stacking energy: -147.749 Base-Backbone interact. energy: -2.358 local terms energy: -172.831545 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -547.246547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.246547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.246547 (E_RNA) where: Base-Base interactions energy: -279.846 where: short stacking energy: -114.006 Base-Backbone interact. energy: -0.354 local terms energy: -177.046013 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: -90.000 (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: 325 Temperature: 0.900000 Total energy: -950.549905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.549905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.549905 (E_RNA) where: Base-Base interactions energy: -571.318 where: short stacking energy: -248.800 Base-Backbone interact. energy: -1.899 local terms energy: -278.333029 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -54.692 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -78.997 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -935.110446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.110446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.310446 (E_RNA) where: Base-Base interactions energy: -564.542 where: short stacking energy: -244.844 Base-Backbone interact. energy: -0.153 local terms energy: -269.615181 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -84.958 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -883.593394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.593394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.793394 (E_RNA) where: Base-Base interactions energy: -529.580 where: short stacking energy: -222.592 Base-Backbone interact. energy: -0.904 local terms energy: -252.308651 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -72.393 Dist. restrs. and SS energy: -100.800 (S_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: 325 Temperature: 1.050000 Total energy: -879.789197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.789197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.789197 (E_RNA) where: Base-Base interactions energy: -544.466 where: short stacking energy: -232.185 Base-Backbone interact. energy: 0.135 local terms energy: -236.458172 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -74.523 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -856.228360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.228360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.228360 (E_RNA) where: Base-Base interactions energy: -506.896 where: short stacking energy: -221.958 Base-Backbone interact. energy: 0.109 local terms energy: -250.440970 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -77.698 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -793.388404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.388404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.588404 (E_RNA) where: Base-Base interactions energy: -471.118 where: short stacking energy: -182.820 Base-Backbone interact. energy: -0.003 local terms energy: -221.468134 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -774.543007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.543007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.343007 (E_RNA) where: Base-Base interactions energy: -457.519 where: short stacking energy: -189.878 Base-Backbone interact. energy: -0.214 local terms energy: -219.610648 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -58.508 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -630.207559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.207559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.207559 (E_RNA) where: Base-Base interactions energy: -341.417 where: short stacking energy: -152.757 Base-Backbone interact. energy: -1.518 local terms energy: -188.272550 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: -99.000 (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: 325 Temperature: 1.300000 Total energy: -579.917783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.917783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.917783 (E_RNA) where: Base-Base interactions energy: -319.430 where: short stacking energy: -139.325 Base-Backbone interact. energy: -0.931 local terms energy: -160.556665 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -563.334231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.334231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.734231 (E_RNA) where: Base-Base interactions energy: -284.669 where: short stacking energy: -137.507 Base-Backbone interact. energy: -2.148 local terms energy: -182.917170 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -939.024725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.024725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.224725 (E_RNA) where: Base-Base interactions energy: -563.312 where: short stacking energy: -241.617 Base-Backbone interact. energy: -0.130 local terms energy: -274.782252 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -83.151 Dist. restrs. and SS energy: -100.800 (S_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: 326 Temperature: 0.950000 Total energy: -920.071299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.071299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.071299 (E_RNA) where: Base-Base interactions energy: -555.787 where: short stacking energy: -246.138 Base-Backbone interact. energy: -0.090 local terms energy: -265.194848 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -77.967 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -886.331762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.331762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.531762 (E_RNA) where: Base-Base interactions energy: -536.644 where: short stacking energy: -229.019 Base-Backbone interact. energy: 0.127 local terms energy: -249.014828 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -70.912 Dist. restrs. and SS energy: -100.800 (S_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: 326 Temperature: 1.050000 Total energy: -866.206664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.206664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.806664 (E_RNA) where: Base-Base interactions energy: -513.909 where: short stacking energy: -207.427 Base-Backbone interact. energy: -0.435 local terms energy: -256.462827 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -71.593 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -794.045484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.045484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.245484 (E_RNA) where: Base-Base interactions energy: -474.699 where: short stacking energy: -188.753 Base-Backbone interact. energy: -0.524 local terms energy: -218.022122 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -848.106139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.106139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.106139 (E_RNA) where: Base-Base interactions energy: -504.429 where: short stacking energy: -221.279 Base-Backbone interact. energy: 0.688 local terms energy: -245.365668 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -70.645 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -794.253846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.253846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.253846 (E_RNA) where: Base-Base interactions energy: -474.969 where: short stacking energy: -194.947 Base-Backbone interact. energy: 1.612 local terms energy: -221.896839 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -68.413 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -617.055118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.055118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.255118 (E_RNA) where: Base-Base interactions energy: -343.865 where: short stacking energy: -144.594 Base-Backbone interact. energy: -0.067 local terms energy: -172.323240 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -595.266840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.266840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.266840 (E_RNA) where: Base-Base interactions energy: -315.820 where: short stacking energy: -123.555 Base-Backbone interact. energy: -1.118 local terms energy: -179.328998 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: -99.000 (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: 326 Temperature: 1.350000 Total energy: -560.567243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.567243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.367243 (E_RNA) where: Base-Base interactions energy: -301.771 where: short stacking energy: -126.267 Base-Backbone interact. energy: -0.758 local terms energy: -160.837924 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -937.198625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.198625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.198625 (E_RNA) where: Base-Base interactions energy: -553.523 where: short stacking energy: -241.639 Base-Backbone interact. energy: -0.412 local terms energy: -284.263580 where: bonds (distance) C4'-P energy: -56.116 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -77.466 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -891.054179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.054179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.254179 (E_RNA) where: Base-Base interactions energy: -535.945 where: short stacking energy: -235.751 Base-Backbone interact. energy: -0.333 local terms energy: -253.976230 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -76.682 Dist. restrs. and SS energy: -100.800 (S_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: 327 Temperature: 1.000000 Total energy: -905.953961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.953961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.153961 (E_RNA) where: Base-Base interactions energy: -540.338 where: short stacking energy: -232.392 Base-Backbone interact. energy: -0.592 local terms energy: -264.224797 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -73.294 Dist. restrs. and SS energy: -100.800 (S_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: -866.621647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.621647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.821647 (E_RNA) where: Base-Base interactions energy: -529.398 where: short stacking energy: -218.427 Base-Backbone interact. energy: -0.756 local terms energy: -235.667091 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -71.398 Dist. restrs. and SS energy: -100.800 (S_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: 327 Temperature: 1.100000 Total energy: -816.672897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.672897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.872897 (E_RNA) where: Base-Base interactions energy: -482.301 where: short stacking energy: -195.831 Base-Backbone interact. energy: -0.594 local terms energy: -232.978235 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -814.148377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.148377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.148377 (E_RNA) where: Base-Base interactions energy: -483.522 where: short stacking energy: -196.276 Base-Backbone interact. energy: -0.943 local terms energy: -230.683421 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -61.715 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -785.172962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.172962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.172962 (E_RNA) where: Base-Base interactions energy: -462.176 where: short stacking energy: -187.428 Base-Backbone interact. energy: 0.816 local terms energy: -224.813175 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -61.726 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -596.353640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.353640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.153640 (E_RNA) where: Base-Base interactions energy: -327.288 where: short stacking energy: -133.442 Base-Backbone interact. energy: -0.734 local terms energy: -171.132003 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -585.370614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.370614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.370614 (E_RNA) where: Base-Base interactions energy: -328.398 where: short stacking energy: -135.162 Base-Backbone interact. energy: 3.530 local terms energy: -161.502508 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: -99.000 (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: 327 Temperature: 1.350000 Total energy: -618.288587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.288587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.488587 (E_RNA) where: Base-Base interactions energy: -350.647 where: short stacking energy: -145.806 Base-Backbone interact. energy: 0.040 local terms energy: -166.881617 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: -100.800 (S_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: 328 Temperature: 0.900000 Total energy: -930.412945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.412945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.612945 (E_RNA) where: Base-Base interactions energy: -561.847 where: short stacking energy: -257.642 Base-Backbone interact. energy: -0.010 local terms energy: -267.756571 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -83.103 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -924.261313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.261313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.461313 (E_RNA) where: Base-Base interactions energy: -564.357 where: short stacking energy: -241.373 Base-Backbone interact. energy: -0.951 local terms energy: -258.153060 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -76.484 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -885.063570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.063570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.263570 (E_RNA) where: Base-Base interactions energy: -524.787 where: short stacking energy: -222.831 Base-Backbone interact. energy: -0.515 local terms energy: -258.961778 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -69.398 Dist. restrs. and SS energy: -100.800 (S_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: 328 Temperature: 1.050000 Total energy: -887.429897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.429897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.229897 (E_RNA) where: Base-Base interactions energy: -540.373 where: short stacking energy: -217.784 Base-Backbone interact. energy: -0.980 local terms energy: -248.876929 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -75.005 Dist. restrs. and SS energy: -97.200 (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: 328 Temperature: 1.100000 Total energy: -802.481557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.481557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.281557 (E_RNA) where: Base-Base interactions energy: -473.899 where: short stacking energy: -206.255 Base-Backbone interact. energy: -0.745 local terms energy: -230.636826 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -65.939 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -798.817490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.817490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.017490 (E_RNA) where: Base-Base interactions energy: -468.476 where: short stacking energy: -195.062 Base-Backbone interact. energy: -0.246 local terms energy: -229.295534 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -63.687 Dist. restrs. and SS energy: -100.800 (S_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: 328 Temperature: 1.200000 Total energy: -805.955439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.955439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.955439 (E_RNA) where: Base-Base interactions energy: -477.525 where: short stacking energy: -194.481 Base-Backbone interact. energy: -0.318 local terms energy: -229.111883 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -65.699 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -603.497378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.497378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.497378 (E_RNA) where: Base-Base interactions energy: -330.384 where: short stacking energy: -143.855 Base-Backbone interact. energy: -1.169 local terms energy: -172.944533 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: -99.000 (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: 328 Temperature: 1.300000 Total energy: -596.329111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.329111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.729111 (E_RNA) where: Base-Base interactions energy: -309.982 where: short stacking energy: -129.618 Base-Backbone interact. energy: -0.496 local terms energy: -192.250303 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -593.479286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.479286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.279286 (E_RNA) where: Base-Base interactions energy: -314.605 where: short stacking energy: -128.798 Base-Backbone interact. energy: 1.591 local terms energy: -183.265412 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -937.710841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.710841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.910841 (E_RNA) where: Base-Base interactions energy: -565.996 where: short stacking energy: -227.126 Base-Backbone interact. energy: -1.033 local terms energy: -269.882323 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -58.912 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -74.210 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -918.191467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.191467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.391467 (E_RNA) where: Base-Base interactions energy: -567.455 where: short stacking energy: -241.611 Base-Backbone interact. energy: -0.234 local terms energy: -249.703169 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -57.512 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -74.423 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -896.966958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.966958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.966958 (E_RNA) where: Base-Base interactions energy: -552.441 where: short stacking energy: -239.874 Base-Backbone interact. energy: 1.209 local terms energy: -246.734736 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -78.134 Dist. restrs. and SS energy: -99.000 (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: 329 Temperature: 1.050000 Total energy: -880.783674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.783674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.983674 (E_RNA) where: Base-Base interactions energy: -514.085 where: short stacking energy: -223.622 Base-Backbone interact. energy: -0.983 local terms energy: -264.915381 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -52.132 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -81.292 Dist. restrs. and SS energy: -100.800 (S_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: -821.644880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.644880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.844880 (E_RNA) where: Base-Base interactions energy: -479.380 where: short stacking energy: -211.458 Base-Backbone interact. energy: -0.086 local terms energy: -241.378901 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -802.008574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.008574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.008574 (E_RNA) where: Base-Base interactions energy: -474.697 where: short stacking energy: -201.815 Base-Backbone interact. energy: 1.434 local terms energy: -229.745877 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -67.037 Dist. restrs. and SS energy: -99.000 (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: 329 Temperature: 1.200000 Total energy: -770.338539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.338539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.338539 (E_RNA) where: Base-Base interactions energy: -449.072 where: short stacking energy: -192.700 Base-Backbone interact. energy: -0.685 local terms energy: -221.581191 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: -99.000 (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: 329 Temperature: 1.250000 Total energy: -647.864253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.864253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.464253 (E_RNA) where: Base-Base interactions energy: -349.599 where: short stacking energy: -149.536 Base-Backbone interact. energy: -1.221 local terms energy: -201.643915 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -611.629541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.629541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.229541 (E_RNA) where: Base-Base interactions energy: -324.070 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.346 local terms energy: -191.813622 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -578.484979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.484979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.284979 (E_RNA) where: Base-Base interactions energy: -310.441 where: short stacking energy: -128.391 Base-Backbone interact. energy: -0.579 local terms energy: -170.264891 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: -97.200 (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: 330 Temperature: 0.900000 Total energy: -923.718585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.718585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.518585 (E_RNA) where: Base-Base interactions energy: -555.562 where: short stacking energy: -249.337 Base-Backbone interact. energy: -0.888 local terms energy: -270.068155 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -80.358 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -924.121709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.121709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.321709 (E_RNA) where: Base-Base interactions energy: -561.084 where: short stacking energy: -245.090 Base-Backbone interact. energy: -0.219 local terms energy: -262.019305 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -78.458 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -898.687096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.687096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.887096 (E_RNA) where: Base-Base interactions energy: -533.849 where: short stacking energy: -230.644 Base-Backbone interact. energy: -0.782 local terms energy: -263.256307 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -74.878 Dist. restrs. and SS energy: -100.800 (S_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: 330 Temperature: 1.050000 Total energy: -890.217981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.217981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.617981 (E_RNA) where: Base-Base interactions energy: -531.109 where: short stacking energy: -232.471 Base-Backbone interact. energy: -0.369 local terms energy: -265.139829 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -79.945 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -825.507622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.507622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.507622 (E_RNA) where: Base-Base interactions energy: -495.054 where: short stacking energy: -189.608 Base-Backbone interact. energy: -0.647 local terms energy: -230.805803 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -63.222 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -795.999373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.999373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.199373 (E_RNA) where: Base-Base interactions energy: -466.956 where: short stacking energy: -198.639 Base-Backbone interact. energy: -0.751 local terms energy: -227.492674 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -64.388 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -730.757549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.757549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.757549 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.553 local terms energy: -201.578223 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: -99.000 (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: 330 Temperature: 1.250000 Total energy: -662.769137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.769137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.769137 (E_RNA) where: Base-Base interactions energy: -371.281 where: short stacking energy: -154.263 Base-Backbone interact. energy: -1.735 local terms energy: -190.753448 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: -99.000 (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: 330 Temperature: 1.300000 Total energy: -593.920441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.720441 (E_RNA) where: Base-Base interactions energy: -327.619 where: short stacking energy: -149.838 Base-Backbone interact. energy: -0.599 local terms energy: -168.502549 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -599.490230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.490230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.690230 (E_RNA) where: Base-Base interactions energy: -335.220 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.698 local terms energy: -162.772412 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -936.557672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.557672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.357672 (E_RNA) where: Base-Base interactions energy: -568.262 where: short stacking energy: -254.176 Base-Backbone interact. energy: -1.306 local terms energy: -269.789465 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -82.450 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -945.535698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.535698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.735698 (E_RNA) where: Base-Base interactions energy: -574.186 where: short stacking energy: -265.814 Base-Backbone interact. energy: -0.357 local terms energy: -270.192893 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -42.958 tors. eta vs tors. theta energy: -84.844 Dist. restrs. and SS energy: -100.800 (S_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: 331 Temperature: 1.000000 Total energy: -894.688934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.688934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.688934 (E_RNA) where: Base-Base interactions energy: -529.825 where: short stacking energy: -229.552 Base-Backbone interact. energy: -0.502 local terms energy: -265.362193 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -76.598 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -857.804942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.804942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.404942 (E_RNA) where: Base-Base interactions energy: -510.690 where: short stacking energy: -210.867 Base-Backbone interact. energy: -0.215 local terms energy: -251.499557 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -61.949 Dist. restrs. and SS energy: -95.400 (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: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -861.910459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.910459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.910459 (E_RNA) where: Base-Base interactions energy: -520.594 where: short stacking energy: -223.242 Base-Backbone interact. energy: -0.580 local terms energy: -241.736873 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -79.481 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -760.274423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.274423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.274423 (E_RNA) where: Base-Base interactions energy: -440.477 where: short stacking energy: -194.687 Base-Backbone interact. energy: 0.359 local terms energy: -221.156429 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -68.051 Dist. restrs. and SS energy: -99.000 (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: 331 Temperature: 1.200000 Total energy: -787.823170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.823170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.823170 (E_RNA) where: Base-Base interactions energy: -459.353 where: short stacking energy: -208.510 Base-Backbone interact. energy: -1.290 local terms energy: -228.179596 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -70.846 Dist. restrs. and SS energy: -99.000 (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: 331 Temperature: 1.250000 Total energy: -655.778874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.778874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.978874 (E_RNA) where: Base-Base interactions energy: -353.384 where: short stacking energy: -145.294 Base-Backbone interact. energy: 0.186 local terms energy: -201.780357 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -589.313653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.313653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.313653 (E_RNA) where: Base-Base interactions energy: -325.783 where: short stacking energy: -133.191 Base-Backbone interact. energy: -1.011 local terms energy: -163.519596 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -570.185728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.185728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.385728 (E_RNA) where: Base-Base interactions energy: -294.958 where: short stacking energy: -120.236 Base-Backbone interact. energy: 1.384 local terms energy: -184.811818 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: -91.800 (S_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: 332 Temperature: 0.900000 Total energy: -956.405243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.405243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.605243 (E_RNA) where: Base-Base interactions energy: -568.699 where: short stacking energy: -240.622 Base-Backbone interact. energy: -0.014 local terms energy: -286.891414 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -60.420 flat angles P-C4'-P energy: -43.808 tors. eta vs tors. theta energy: -83.296 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -903.588091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.588091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.788091 (E_RNA) where: Base-Base interactions energy: -537.340 where: short stacking energy: -233.552 Base-Backbone interact. energy: 3.444 local terms energy: -268.892361 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -73.830 Dist. restrs. and SS energy: -100.800 (S_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: -870.105585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.105585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.305585 (E_RNA) where: Base-Base interactions energy: -531.418 where: short stacking energy: -227.754 Base-Backbone interact. energy: -0.154 local terms energy: -237.734144 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -65.941 Dist. restrs. and SS energy: -100.800 (S_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: 332 Temperature: 1.050000 Total energy: -884.992247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.992247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.792247 (E_RNA) where: Base-Base interactions energy: -542.535 where: short stacking energy: -229.011 Base-Backbone interact. energy: -1.343 local terms energy: -243.914638 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -73.321 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -862.952942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.952942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.152942 (E_RNA) where: Base-Base interactions energy: -512.426 where: short stacking energy: -224.563 Base-Backbone interact. energy: -0.469 local terms energy: -249.258266 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -70.029 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -765.669071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.669071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.869071 (E_RNA) where: Base-Base interactions energy: -444.233 where: short stacking energy: -191.324 Base-Backbone interact. energy: 3.726 local terms energy: -224.362208 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -59.559 Dist. restrs. and SS energy: -100.800 (S_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: 332 Temperature: 1.200000 Total energy: -787.691710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.691710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.891710 (E_RNA) where: Base-Base interactions energy: -455.507 where: short stacking energy: -204.664 Base-Backbone interact. energy: -0.346 local terms energy: -231.039414 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -68.746 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -639.235585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.235585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.035585 (E_RNA) where: Base-Base interactions energy: -357.300 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.537 local terms energy: -184.198979 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: -97.200 (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: 332 Temperature: 1.300000 Total energy: -586.212341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.212341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.412341 (E_RNA) where: Base-Base interactions energy: -317.035 where: short stacking energy: -123.186 Base-Backbone interact. energy: -0.601 local terms energy: -167.775777 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -574.241417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.241417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.441417 (E_RNA) where: Base-Base interactions energy: -302.385 where: short stacking energy: -125.056 Base-Backbone interact. energy: -0.649 local terms energy: -170.407430 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: -100.800 (S_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: 333 Temperature: 0.900000 Total energy: -933.018277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.018277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.218277 (E_RNA) where: Base-Base interactions energy: -566.586 where: short stacking energy: -251.134 Base-Backbone interact. energy: -0.851 local terms energy: -264.781001 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -84.469 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -895.417040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.417040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.417040 (E_RNA) where: Base-Base interactions energy: -537.894 where: short stacking energy: -245.853 Base-Backbone interact. energy: -0.005 local terms energy: -258.517943 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -75.388 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -864.199123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.199123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.199123 (E_RNA) where: Base-Base interactions energy: -536.274 where: short stacking energy: -223.243 Base-Backbone interact. energy: 1.057 local terms energy: -229.981744 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -62.504 Dist. restrs. and SS energy: -99.000 (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: 333 Temperature: 1.050000 Total energy: -864.155290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.155290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.955290 (E_RNA) where: Base-Base interactions energy: -530.028 where: short stacking energy: -218.740 Base-Backbone interact. energy: -0.633 local terms energy: -236.295022 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -69.217 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -828.257994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.257994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.057994 (E_RNA) where: Base-Base interactions energy: -492.070 where: short stacking energy: -212.095 Base-Backbone interact. energy: -2.552 local terms energy: -236.435596 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -71.132 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -754.922755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.922755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.922755 (E_RNA) where: Base-Base interactions energy: -425.535 where: short stacking energy: -177.958 Base-Backbone interact. energy: -0.601 local terms energy: -229.786571 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -54.546 Dist. restrs. and SS energy: -99.000 (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: 333 Temperature: 1.200000 Total energy: -797.174775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.174775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.174775 (E_RNA) where: Base-Base interactions energy: -475.017 where: short stacking energy: -201.724 Base-Backbone interact. energy: -0.387 local terms energy: -222.770604 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -66.015 Dist. restrs. and SS energy: -99.000 (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: 333 Temperature: 1.250000 Total energy: -644.670973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.670973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.670973 (E_RNA) where: Base-Base interactions energy: -350.487 where: short stacking energy: -159.922 Base-Backbone interact. energy: 0.865 local terms energy: -196.048760 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -589.567911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.567911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.567911 (E_RNA) where: Base-Base interactions energy: -311.189 where: short stacking energy: -134.702 Base-Backbone interact. energy: -0.424 local terms energy: -178.954872 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -597.024723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.024723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.824723 (E_RNA) where: Base-Base interactions energy: -325.686 where: short stacking energy: -125.905 Base-Backbone interact. energy: 1.166 local terms energy: -175.303869 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -929.667350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.667350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.867350 (E_RNA) where: Base-Base interactions energy: -555.439 where: short stacking energy: -245.141 Base-Backbone interact. energy: 0.068 local terms energy: -273.496425 where: bonds (distance) C4'-P energy: -57.089 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -83.664 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -886.388842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.388842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.588842 (E_RNA) where: Base-Base interactions energy: -536.752 where: short stacking energy: -218.325 Base-Backbone interact. energy: 0.110 local terms energy: -248.947080 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -69.669 Dist. restrs. and SS energy: -100.800 (S_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: 334 Temperature: 1.000000 Total energy: -870.594912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.594912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.594912 (E_RNA) where: Base-Base interactions energy: -515.803 where: short stacking energy: -232.913 Base-Backbone interact. energy: -0.099 local terms energy: -255.693479 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -77.479 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -865.636702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.636702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.636702 (E_RNA) where: Base-Base interactions energy: -518.188 where: short stacking energy: -227.311 Base-Backbone interact. energy: -0.390 local terms energy: -248.059008 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -69.791 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -851.869501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.869501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.869501 (E_RNA) where: Base-Base interactions energy: -515.379 where: short stacking energy: -217.764 Base-Backbone interact. energy: -0.540 local terms energy: -236.950471 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -70.073 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -740.362909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.362909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.562909 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -173.439 Base-Backbone interact. energy: 0.158 local terms energy: -217.422318 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: -100.800 (S_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: 334 Temperature: 1.200000 Total energy: -788.782114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.782114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.982114 (E_RNA) where: Base-Base interactions energy: -446.842 where: short stacking energy: -193.072 Base-Backbone interact. energy: -0.260 local terms energy: -240.880882 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -65.587 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -650.654928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.654928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.454928 (E_RNA) where: Base-Base interactions energy: -342.670 where: short stacking energy: -144.316 Base-Backbone interact. energy: -0.435 local terms energy: -210.349631 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -589.722624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.722624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.322624 (E_RNA) where: Base-Base interactions energy: -314.313 where: short stacking energy: -136.423 Base-Backbone interact. energy: -0.875 local terms energy: -179.134595 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -596.126660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.126660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.326660 (E_RNA) where: Base-Base interactions energy: -321.643 where: short stacking energy: -132.285 Base-Backbone interact. energy: -0.637 local terms energy: -173.046646 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: -100.800 (S_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: 335 Temperature: 0.900000 Total energy: -940.944791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.944791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.144791 (E_RNA) where: Base-Base interactions energy: -571.452 where: short stacking energy: -249.816 Base-Backbone interact. energy: -2.005 local terms energy: -266.688224 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -84.610 Dist. restrs. and SS energy: -100.800 (S_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: 335 Temperature: 0.950000 Total energy: -907.724603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.724603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.924603 (E_RNA) where: Base-Base interactions energy: -529.165 where: short stacking energy: -227.963 Base-Backbone interact. energy: -2.256 local terms energy: -275.503995 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -47.876 tors. eta vs tors. theta energy: -77.164 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -865.991512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.991512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.191512 (E_RNA) where: Base-Base interactions energy: -508.398 where: short stacking energy: -231.152 Base-Backbone interact. energy: -0.088 local terms energy: -256.706273 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -77.193 Dist. restrs. and SS energy: -100.800 (S_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: 335 Temperature: 1.050000 Total energy: -882.169005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.169005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.169005 (E_RNA) where: Base-Base interactions energy: -541.964 where: short stacking energy: -232.505 Base-Backbone interact. energy: -0.206 local terms energy: -240.998427 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -69.469 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -854.367680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.367680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.167680 (E_RNA) where: Base-Base interactions energy: -496.973 where: short stacking energy: -216.549 Base-Backbone interact. energy: -0.039 local terms energy: -260.155754 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -77.381 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -821.735410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.735410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.935410 (E_RNA) where: Base-Base interactions energy: -484.893 where: short stacking energy: -202.405 Base-Backbone interact. energy: -0.973 local terms energy: -235.069771 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -65.081 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -687.848429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.848429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.848429 (E_RNA) where: Base-Base interactions energy: -412.240 where: short stacking energy: -172.781 Base-Backbone interact. energy: -0.023 local terms energy: -176.585690 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: -99.000 (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: 335 Temperature: 1.250000 Total energy: -657.621453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.621453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.821453 (E_RNA) where: Base-Base interactions energy: -356.683 where: short stacking energy: -148.188 Base-Backbone interact. energy: -0.256 local terms energy: -199.882548 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -614.274815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.274815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.474815 (E_RNA) where: Base-Base interactions energy: -319.718 where: short stacking energy: -126.943 Base-Backbone interact. energy: 0.084 local terms energy: -193.841561 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -590.435793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.435793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.035793 (E_RNA) where: Base-Base interactions energy: -334.616 where: short stacking energy: -136.841 Base-Backbone interact. energy: 1.572 local terms energy: -161.991650 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -927.440639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.440639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.640639 (E_RNA) where: Base-Base interactions energy: -559.887 where: short stacking energy: -255.224 Base-Backbone interact. energy: -0.022 local terms energy: -266.731746 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -76.388 Dist. restrs. and SS energy: -100.800 (S_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: 336 Temperature: 0.950000 Total energy: -926.303943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.303943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.303943 (E_RNA) where: Base-Base interactions energy: -547.845 where: short stacking energy: -245.289 Base-Backbone interact. energy: -0.044 local terms energy: -279.415802 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -83.231 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -863.312050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.312050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.512050 (E_RNA) where: Base-Base interactions energy: -529.505 where: short stacking energy: -207.093 Base-Backbone interact. energy: -0.101 local terms energy: -232.906627 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -65.229 Dist. restrs. and SS energy: -100.800 (S_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: 336 Temperature: 1.050000 Total energy: -867.125493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.125493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.125493 (E_RNA) where: Base-Base interactions energy: -513.794 where: short stacking energy: -235.165 Base-Backbone interact. energy: -0.327 local terms energy: -254.003725 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -78.168 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -849.686810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.686810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.886810 (E_RNA) where: Base-Base interactions energy: -494.522 where: short stacking energy: -217.426 Base-Backbone interact. energy: -0.409 local terms energy: -253.956370 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -74.739 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -835.204974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.204974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.404974 (E_RNA) where: Base-Base interactions energy: -508.172 where: short stacking energy: -215.246 Base-Backbone interact. energy: -0.642 local terms energy: -225.591278 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -75.020 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -712.639985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.639985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.639985 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.758 local terms energy: -221.565953 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: -99.000 (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: 336 Temperature: 1.250000 Total energy: -644.332229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.332229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.732229 (E_RNA) where: Base-Base interactions energy: -361.369 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.369 local terms energy: -188.994539 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: -93.600 (S_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: 336 Temperature: 1.300000 Total energy: -568.513775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.513775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.513775 (E_RNA) where: Base-Base interactions energy: -302.532 where: short stacking energy: -112.415 Base-Backbone interact. energy: -0.513 local terms energy: -166.468501 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -584.306842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.306842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.306842 (E_RNA) where: Base-Base interactions energy: -316.691 where: short stacking energy: -133.063 Base-Backbone interact. energy: 0.530 local terms energy: -169.145820 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: -99.000 (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: 337 Temperature: 0.900000 Total energy: -936.361677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.361677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.561677 (E_RNA) where: Base-Base interactions energy: -566.146 where: short stacking energy: -254.419 Base-Backbone interact. energy: -0.340 local terms energy: -269.075554 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -78.449 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -879.683871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.683871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.483871 (E_RNA) where: Base-Base interactions energy: -543.042 where: short stacking energy: -226.790 Base-Backbone interact. energy: -0.426 local terms energy: -239.015996 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -66.264 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -918.765943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.765943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.965943 (E_RNA) where: Base-Base interactions energy: -558.860 where: short stacking energy: -247.609 Base-Backbone interact. energy: -0.178 local terms energy: -258.928451 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -82.611 Dist. restrs. and SS energy: -100.800 (S_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: 337 Temperature: 1.050000 Total energy: -891.090911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.090911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.290911 (E_RNA) where: Base-Base interactions energy: -531.512 where: short stacking energy: -222.003 Base-Backbone interact. energy: -0.618 local terms energy: -258.161513 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -53.071 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -66.879 Dist. restrs. and SS energy: -100.800 (S_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: 337 Temperature: 1.100000 Total energy: -871.367080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.367080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.967080 (E_RNA) where: Base-Base interactions energy: -531.554 where: short stacking energy: -245.714 Base-Backbone interact. energy: -1.377 local terms energy: -243.036677 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -76.061 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -826.789966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.789966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.789966 (E_RNA) where: Base-Base interactions energy: -494.686 where: short stacking energy: -212.490 Base-Backbone interact. energy: -0.270 local terms energy: -232.833646 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -66.535 Dist. restrs. and SS energy: -99.000 (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: 337 Temperature: 1.200000 Total energy: -731.945662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.945662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.745662 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.501 local terms energy: -211.640343 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -662.459807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.459807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.459807 (E_RNA) where: Base-Base interactions energy: -368.826 where: short stacking energy: -169.818 Base-Backbone interact. energy: -0.322 local terms energy: -194.312543 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -549.975428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.975428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.975428 (E_RNA) where: Base-Base interactions energy: -293.233 where: short stacking energy: -134.983 Base-Backbone interact. energy: 1.518 local terms energy: -159.260257 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -575.613693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.613693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.413693 (E_RNA) where: Base-Base interactions energy: -310.061 where: short stacking energy: -134.545 Base-Backbone interact. energy: -0.404 local terms energy: -167.948193 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -934.318188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.318188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.518188 (E_RNA) where: Base-Base interactions energy: -557.004 where: short stacking energy: -238.663 Base-Backbone interact. energy: -0.572 local terms energy: -275.942358 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -81.586 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -913.734977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.734977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.934977 (E_RNA) where: Base-Base interactions energy: -553.724 where: short stacking energy: -235.373 Base-Backbone interact. energy: -0.202 local terms energy: -259.008788 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -74.638 Dist. restrs. and SS energy: -100.800 (S_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: 338 Temperature: 1.000000 Total energy: -896.526460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.526460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.726460 (E_RNA) where: Base-Base interactions energy: -533.040 where: short stacking energy: -231.657 Base-Backbone interact. energy: -0.386 local terms energy: -262.299916 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -79.184 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -871.454252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.454252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.654252 (E_RNA) where: Base-Base interactions energy: -531.718 where: short stacking energy: -213.552 Base-Backbone interact. energy: -0.431 local terms energy: -238.505207 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -79.185 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -846.485185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.485185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.685185 (E_RNA) where: Base-Base interactions energy: -503.537 where: short stacking energy: -211.695 Base-Backbone interact. energy: 0.270 local terms energy: -242.418128 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -71.109 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -843.860103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.860103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.860103 (E_RNA) where: Base-Base interactions energy: -512.018 where: short stacking energy: -224.544 Base-Backbone interact. energy: -0.651 local terms energy: -232.190575 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -73.115 Dist. restrs. and SS energy: -99.000 (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: 338 Temperature: 1.200000 Total energy: -757.548118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.548118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.348118 (E_RNA) where: Base-Base interactions energy: -437.844 where: short stacking energy: -187.162 Base-Backbone interact. energy: -1.123 local terms energy: -221.381599 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -60.750 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -659.756645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.756645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.356645 (E_RNA) where: Base-Base interactions energy: -387.440 where: short stacking energy: -147.213 Base-Backbone interact. energy: 0.528 local terms energy: -177.444637 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -594.153732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.153732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.753732 (E_RNA) where: Base-Base interactions energy: -313.812 where: short stacking energy: -138.053 Base-Backbone interact. energy: -1.131 local terms energy: -183.811604 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -565.928121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.928121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.928121 (E_RNA) where: Base-Base interactions energy: -302.603 where: short stacking energy: -129.967 Base-Backbone interact. energy: 6.697 local terms energy: -171.022097 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: -99.000 (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: 339 Temperature: 0.900000 Total energy: -937.501055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.501055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.701055 (E_RNA) where: Base-Base interactions energy: -569.496 where: short stacking energy: -250.285 Base-Backbone interact. energy: -0.601 local terms energy: -266.603667 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -76.181 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -902.316925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.316925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.516925 (E_RNA) where: Base-Base interactions energy: -534.972 where: short stacking energy: -228.594 Base-Backbone interact. energy: -0.007 local terms energy: -266.538027 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -70.642 Dist. restrs. and SS energy: -100.800 (S_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: 339 Temperature: 1.000000 Total energy: -896.683283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.683283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.883283 (E_RNA) where: Base-Base interactions energy: -539.890 where: short stacking energy: -232.495 Base-Backbone interact. energy: -1.303 local terms energy: -254.691079 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -79.842 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -884.913041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.913041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.113041 (E_RNA) where: Base-Base interactions energy: -532.416 where: short stacking energy: -229.140 Base-Backbone interact. energy: 0.158 local terms energy: -251.855396 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -74.092 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -875.191482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.191482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.391482 (E_RNA) where: Base-Base interactions energy: -518.467 where: short stacking energy: -226.269 Base-Backbone interact. energy: -0.313 local terms energy: -255.611794 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -70.460 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -813.614417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.614417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.414417 (E_RNA) where: Base-Base interactions energy: -498.980 where: short stacking energy: -215.308 Base-Backbone interact. energy: 0.452 local terms energy: -217.886341 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -68.963 Dist. restrs. and SS energy: -97.200 (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: 339 Temperature: 1.200000 Total energy: -763.086888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.086888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.086888 (E_RNA) where: Base-Base interactions energy: -450.474 where: short stacking energy: -191.099 Base-Backbone interact. energy: -1.304 local terms energy: -212.308744 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -57.994 Dist. restrs. and SS energy: -99.000 (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: 339 Temperature: 1.250000 Total energy: -637.829993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.829993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.829993 (E_RNA) where: Base-Base interactions energy: -329.661 where: short stacking energy: -146.507 Base-Backbone interact. energy: -1.511 local terms energy: -207.658456 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -587.115203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.115203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.315203 (E_RNA) where: Base-Base interactions energy: -309.635 where: short stacking energy: -131.535 Base-Backbone interact. energy: 2.854 local terms energy: -179.534301 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -572.093256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.093256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.093256 (E_RNA) where: Base-Base interactions energy: -300.940 where: short stacking energy: -127.980 Base-Backbone interact. energy: 4.514 local terms energy: -176.667477 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: -99.000 (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: 340 Temperature: 0.900000 Total energy: -940.720601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.720601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.920601 (E_RNA) where: Base-Base interactions energy: -557.915 where: short stacking energy: -251.367 Base-Backbone interact. energy: -0.697 local terms energy: -281.309035 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -80.419 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -889.832864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.832864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.032864 (E_RNA) where: Base-Base interactions energy: -541.175 where: short stacking energy: -233.028 Base-Backbone interact. energy: 2.309 local terms energy: -250.166271 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -56.080 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -72.070 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -882.024354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.024354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.224354 (E_RNA) where: Base-Base interactions energy: -526.367 where: short stacking energy: -225.212 Base-Backbone interact. energy: -0.465 local terms energy: -254.392451 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -78.988 Dist. restrs. and SS energy: -100.800 (S_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: 340 Temperature: 1.050000 Total energy: -888.926108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.926108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.126108 (E_RNA) where: Base-Base interactions energy: -536.792 where: short stacking energy: -215.053 Base-Backbone interact. energy: -0.723 local terms energy: -250.611544 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -56.576 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -73.446 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -837.222935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.222935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.022935 (E_RNA) where: Base-Base interactions energy: -503.170 where: short stacking energy: -208.662 Base-Backbone interact. energy: -0.300 local terms energy: -236.552500 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -73.362 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -786.291339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.291339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.091339 (E_RNA) where: Base-Base interactions energy: -479.126 where: short stacking energy: -200.512 Base-Backbone interact. energy: -1.115 local terms energy: -208.850179 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -60.780 Dist. restrs. and SS energy: -97.200 (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: 340 Temperature: 1.200000 Total energy: -752.946205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.946205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.746205 (E_RNA) where: Base-Base interactions energy: -449.445 where: short stacking energy: -185.847 Base-Backbone interact. energy: -0.309 local terms energy: -205.991998 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -58.495 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -614.662998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.662998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.662998 (E_RNA) where: Base-Base interactions energy: -326.377 where: short stacking energy: -144.150 Base-Backbone interact. energy: 2.047 local terms energy: -191.332651 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -588.542331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.542331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.742331 (E_RNA) where: Base-Base interactions energy: -319.714 where: short stacking energy: -133.614 Base-Backbone interact. energy: -0.617 local terms energy: -167.410869 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -595.901431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.901431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.101431 (E_RNA) where: Base-Base interactions energy: -321.724 where: short stacking energy: -138.584 Base-Backbone interact. energy: -0.507 local terms energy: -172.869914 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: -100.800 (S_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: 341 Temperature: 0.900000 Total energy: -925.149639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.149639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.349639 (E_RNA) where: Base-Base interactions energy: -562.526 where: short stacking energy: -243.183 Base-Backbone interact. energy: -0.615 local terms energy: -261.208682 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -76.493 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -900.213284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.213284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.413284 (E_RNA) where: Base-Base interactions energy: -539.666 where: short stacking energy: -238.917 Base-Backbone interact. energy: -0.672 local terms energy: -259.075152 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -54.299 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -76.897 Dist. restrs. and SS energy: -100.800 (S_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: 341 Temperature: 1.000000 Total energy: -887.749646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.749646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.749646 (E_RNA) where: Base-Base interactions energy: -523.223 where: short stacking energy: -225.813 Base-Backbone interact. energy: -1.048 local terms energy: -264.479355 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -74.774 Dist. restrs. and SS energy: -99.000 (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: 341 Temperature: 1.050000 Total energy: -880.971644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.971644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.971644 (E_RNA) where: Base-Base interactions energy: -542.406 where: short stacking energy: -238.273 Base-Backbone interact. energy: -1.891 local terms energy: -237.674548 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -77.766 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -836.213754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.213754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.413754 (E_RNA) where: Base-Base interactions energy: -499.546 where: short stacking energy: -196.255 Base-Backbone interact. energy: -1.376 local terms energy: -234.491732 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -56.342 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -801.383112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.383112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.583112 (E_RNA) where: Base-Base interactions energy: -482.968 where: short stacking energy: -204.578 Base-Backbone interact. energy: -0.794 local terms energy: -216.821831 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -61.181 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -741.189450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.189450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.789450 (E_RNA) where: Base-Base interactions energy: -431.755 where: short stacking energy: -176.438 Base-Backbone interact. energy: -0.181 local terms energy: -213.853431 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -55.717 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -623.139897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.139897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.139897 (E_RNA) where: Base-Base interactions energy: -326.626 where: short stacking energy: -145.360 Base-Backbone interact. energy: 1.866 local terms energy: -199.379693 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: -99.000 (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: 341 Temperature: 1.300000 Total energy: -620.988715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.988715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.988715 (E_RNA) where: Base-Base interactions energy: -351.579 where: short stacking energy: -151.317 Base-Backbone interact. energy: 0.414 local terms energy: -170.823423 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -602.877942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.877942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.077942 (E_RNA) where: Base-Base interactions energy: -329.050 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.471 local terms energy: -172.557371 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -936.094869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.094869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.094869 (E_RNA) where: Base-Base interactions energy: -580.542 where: short stacking energy: -252.728 Base-Backbone interact. energy: -0.728 local terms energy: -255.824689 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -81.229 Dist. restrs. and SS energy: -99.000 (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: 342 Temperature: 0.950000 Total energy: -916.670655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.670655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.670655 (E_RNA) where: Base-Base interactions energy: -557.006 where: short stacking energy: -232.767 Base-Backbone interact. energy: -0.755 local terms energy: -259.910081 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -81.017 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -891.443320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.443320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.243320 (E_RNA) where: Base-Base interactions energy: -527.410 where: short stacking energy: -231.605 Base-Backbone interact. energy: 1.592 local terms energy: -268.426030 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -76.986 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -854.147591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.147591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.347591 (E_RNA) where: Base-Base interactions energy: -501.934 where: short stacking energy: -215.728 Base-Backbone interact. energy: -0.151 local terms energy: -251.262509 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -74.454 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -849.621618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.621618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.621618 (E_RNA) where: Base-Base interactions energy: -514.894 where: short stacking energy: -218.066 Base-Backbone interact. energy: -0.584 local terms energy: -235.143402 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -68.599 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -834.536850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.536850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.536850 (E_RNA) where: Base-Base interactions energy: -516.872 where: short stacking energy: -198.791 Base-Backbone interact. energy: 0.774 local terms energy: -219.438474 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -64.903 Dist. restrs. and SS energy: -99.000 (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: 342 Temperature: 1.200000 Total energy: -766.271182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.271182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.471182 (E_RNA) where: Base-Base interactions energy: -436.616 where: short stacking energy: -179.542 Base-Backbone interact. energy: -0.481 local terms energy: -228.373983 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -56.373 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -629.892498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.892498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.292498 (E_RNA) where: Base-Base interactions energy: -345.647 where: short stacking energy: -145.939 Base-Backbone interact. energy: 1.698 local terms energy: -192.343291 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: -93.600 (S_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: 342 Temperature: 1.300000 Total energy: -632.457302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.457302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.657302 (E_RNA) where: Base-Base interactions energy: -346.125 where: short stacking energy: -161.030 Base-Backbone interact. energy: 0.002 local terms energy: -185.534226 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -586.668879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.668879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.868879 (E_RNA) where: Base-Base interactions energy: -320.930 where: short stacking energy: -113.921 Base-Backbone interact. energy: -0.793 local terms energy: -164.145831 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -936.934634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.934634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.134634 (E_RNA) where: Base-Base interactions energy: -563.719 where: short stacking energy: -248.448 Base-Backbone interact. energy: -0.601 local terms energy: -271.814344 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -80.767 Dist. restrs. and SS energy: -100.800 (S_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: 343 Temperature: 0.950000 Total energy: -926.602596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.602596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.802596 (E_RNA) where: Base-Base interactions energy: -545.298 where: short stacking energy: -259.043 Base-Backbone interact. energy: -1.293 local terms energy: -279.211405 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -83.693 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -906.500335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.500335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.700335 (E_RNA) where: Base-Base interactions energy: -558.288 where: short stacking energy: -232.915 Base-Backbone interact. energy: -0.372 local terms energy: -247.039572 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -68.841 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -873.123991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.123991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.323991 (E_RNA) where: Base-Base interactions energy: -541.934 where: short stacking energy: -233.085 Base-Backbone interact. energy: -0.351 local terms energy: -230.038212 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -74.049 Dist. restrs. and SS energy: -100.800 (S_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: 343 Temperature: 1.100000 Total energy: -851.290210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.290210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.290210 (E_RNA) where: Base-Base interactions energy: -509.874 where: short stacking energy: -210.917 Base-Backbone interact. energy: 2.194 local terms energy: -244.609633 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -75.022 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -795.368394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.368394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.368394 (E_RNA) where: Base-Base interactions energy: -465.863 where: short stacking energy: -197.396 Base-Backbone interact. energy: -0.571 local terms energy: -229.935250 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -66.376 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -831.683051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.683051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.883051 (E_RNA) where: Base-Base interactions energy: -510.733 where: short stacking energy: -217.899 Base-Backbone interact. energy: -0.904 local terms energy: -219.246283 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -68.051 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -631.503302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.503302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.303302 (E_RNA) where: Base-Base interactions energy: -342.103 where: short stacking energy: -146.921 Base-Backbone interact. energy: -1.659 local terms energy: -190.540339 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: -97.200 (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: 343 Temperature: 1.300000 Total energy: -608.947426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.947426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.947426 (E_RNA) where: Base-Base interactions energy: -331.481 where: short stacking energy: -130.989 Base-Backbone interact. energy: -1.010 local terms energy: -177.455571 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -565.672908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.672908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.672908 (E_RNA) where: Base-Base interactions energy: -312.530 where: short stacking energy: -116.759 Base-Backbone interact. energy: -0.038 local terms energy: -154.105479 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -933.057825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.057825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.057825 (E_RNA) where: Base-Base interactions energy: -572.784 where: short stacking energy: -235.752 Base-Backbone interact. energy: -0.613 local terms energy: -260.660417 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -74.208 Dist. restrs. and SS energy: -99.000 (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: 344 Temperature: 0.950000 Total energy: -924.565021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.565021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.765021 (E_RNA) where: Base-Base interactions energy: -557.826 where: short stacking energy: -239.005 Base-Backbone interact. energy: -0.675 local terms energy: -265.264289 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -83.857 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -918.260440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.260440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.460440 (E_RNA) where: Base-Base interactions energy: -559.979 where: short stacking energy: -233.723 Base-Backbone interact. energy: -1.410 local terms energy: -256.071347 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -74.358 Dist. restrs. and SS energy: -100.800 (S_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: 344 Temperature: 1.050000 Total energy: -873.150220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.150220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.150220 (E_RNA) where: Base-Base interactions energy: -539.136 where: short stacking energy: -229.649 Base-Backbone interact. energy: 1.417 local terms energy: -236.431239 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -849.539090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.539090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.739090 (E_RNA) where: Base-Base interactions energy: -502.330 where: short stacking energy: -212.232 Base-Backbone interact. energy: -0.288 local terms energy: -246.121333 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -69.942 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -786.110128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.110128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.510128 (E_RNA) where: Base-Base interactions energy: -474.592 where: short stacking energy: -205.244 Base-Backbone interact. energy: 1.973 local terms energy: -219.891146 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -61.826 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -776.960642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.960642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.160642 (E_RNA) where: Base-Base interactions energy: -461.363 where: short stacking energy: -188.543 Base-Backbone interact. energy: -0.287 local terms energy: -214.510673 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -637.473378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.473378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.073378 (E_RNA) where: Base-Base interactions energy: -345.866 where: short stacking energy: -146.247 Base-Backbone interact. energy: -3.009 local terms energy: -193.197628 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -609.058153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.058153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.458153 (E_RNA) where: Base-Base interactions energy: -345.983 where: short stacking energy: -142.111 Base-Backbone interact. energy: 2.513 local terms energy: -171.988017 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -549.811871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.811871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.011871 (E_RNA) where: Base-Base interactions energy: -289.346 where: short stacking energy: -108.220 Base-Backbone interact. energy: 0.502 local terms energy: -169.167472 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: -91.800 (S_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: 345 Temperature: 0.900000 Total energy: -934.594124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.594124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.794124 (E_RNA) where: Base-Base interactions energy: -574.350 where: short stacking energy: -242.019 Base-Backbone interact. energy: -0.278 local terms energy: -259.166341 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -74.155 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -933.136606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.136606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.336606 (E_RNA) where: Base-Base interactions energy: -567.767 where: short stacking energy: -233.804 Base-Backbone interact. energy: -0.510 local terms energy: -264.059250 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -75.205 Dist. restrs. and SS energy: -100.800 (S_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: 345 Temperature: 1.000000 Total energy: -917.164617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.164617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.164617 (E_RNA) where: Base-Base interactions energy: -551.148 where: short stacking energy: -232.961 Base-Backbone interact. energy: -0.235 local terms energy: -266.781489 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -79.485 Dist. restrs. and SS energy: -99.000 (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: 345 Temperature: 1.050000 Total energy: -838.492464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.492464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.692464 (E_RNA) where: Base-Base interactions energy: -502.773 where: short stacking energy: -200.347 Base-Backbone interact. energy: -0.811 local terms energy: -234.107819 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -67.948 Dist. restrs. and SS energy: -100.800 (S_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: 345 Temperature: 1.100000 Total energy: -850.326701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.326701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.326701 (E_RNA) where: Base-Base interactions energy: -509.788 where: short stacking energy: -226.008 Base-Backbone interact. energy: -0.559 local terms energy: -240.979778 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -73.163 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -784.335762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.335762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.535762 (E_RNA) where: Base-Base interactions energy: -466.496 where: short stacking energy: -206.143 Base-Backbone interact. energy: 0.102 local terms energy: -217.142119 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -59.250 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -775.482076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.482076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.082076 (E_RNA) where: Base-Base interactions energy: -456.968 where: short stacking energy: -188.124 Base-Backbone interact. energy: -0.362 local terms energy: -222.752464 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -57.264 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -645.464338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.464338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.464338 (E_RNA) where: Base-Base interactions energy: -359.895 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.156 local terms energy: -186.412712 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: -99.000 (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: 345 Temperature: 1.300000 Total energy: -610.559379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.559379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.559379 (E_RNA) where: Base-Base interactions energy: -332.159 where: short stacking energy: -142.508 Base-Backbone interact. energy: -1.511 local terms energy: -177.889368 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -612.228369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.228369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.028369 (E_RNA) where: Base-Base interactions energy: -350.374 where: short stacking energy: -143.961 Base-Backbone interact. energy: -0.632 local terms energy: -164.021686 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -950.274257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.274257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.274257 (E_RNA) where: Base-Base interactions energy: -579.584 where: short stacking energy: -235.603 Base-Backbone interact. energy: -0.164 local terms energy: -271.526352 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -75.312 Dist. restrs. and SS energy: -99.000 (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: 346 Temperature: 0.950000 Total energy: -930.979005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.979005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.179005 (E_RNA) where: Base-Base interactions energy: -564.601 where: short stacking energy: -232.749 Base-Backbone interact. energy: -0.182 local terms energy: -265.396692 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -76.024 Dist. restrs. and SS energy: -100.800 (S_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: -917.901827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.901827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.101827 (E_RNA) where: Base-Base interactions energy: -550.497 where: short stacking energy: -225.923 Base-Backbone interact. energy: -0.075 local terms energy: -266.529569 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -78.328 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -865.096023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.096023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.696023 (E_RNA) where: Base-Base interactions energy: -515.936 where: short stacking energy: -223.489 Base-Backbone interact. energy: -0.169 local terms energy: -253.590558 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -68.189 Dist. restrs. and SS energy: -95.400 (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: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -858.351102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.351102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.951102 (E_RNA) where: Base-Base interactions energy: -521.312 where: short stacking energy: -224.991 Base-Backbone interact. energy: -0.556 local terms energy: -241.082617 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -69.402 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -798.147750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.147750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.147750 (E_RNA) where: Base-Base interactions energy: -456.820 where: short stacking energy: -199.550 Base-Backbone interact. energy: -0.112 local terms energy: -242.215305 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -66.845 Dist. restrs. and SS energy: -99.000 (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: 346 Temperature: 1.200000 Total energy: -765.071387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.071387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.071387 (E_RNA) where: Base-Base interactions energy: -452.421 where: short stacking energy: -190.103 Base-Backbone interact. energy: -0.627 local terms energy: -213.023448 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -59.930 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -657.078910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.078910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.278910 (E_RNA) where: Base-Base interactions energy: -360.601 where: short stacking energy: -148.643 Base-Backbone interact. energy: 0.258 local terms energy: -195.935721 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -609.630672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.630672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.030672 (E_RNA) where: Base-Base interactions energy: -331.560 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.749 local terms energy: -183.721648 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -602.292664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.292664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.092664 (E_RNA) where: Base-Base interactions energy: -334.077 where: short stacking energy: -142.148 Base-Backbone interact. energy: -0.513 local terms energy: -170.502287 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -947.847630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.847630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.847630 (E_RNA) where: Base-Base interactions energy: -588.291 where: short stacking energy: -242.016 Base-Backbone interact. energy: -0.545 local terms energy: -260.012397 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -77.327 Dist. restrs. and SS energy: -99.000 (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: 347 Temperature: 0.950000 Total energy: -922.700733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.700733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.700733 (E_RNA) where: Base-Base interactions energy: -554.682 where: short stacking energy: -230.312 Base-Backbone interact. energy: -0.338 local terms energy: -268.680233 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -78.476 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -907.789286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.789286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.789286 (E_RNA) where: Base-Base interactions energy: -546.897 where: short stacking energy: -221.220 Base-Backbone interact. energy: -0.572 local terms energy: -261.320906 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -74.086 Dist. restrs. and SS energy: -99.000 (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: 347 Temperature: 1.050000 Total energy: -860.873451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.873451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.073451 (E_RNA) where: Base-Base interactions energy: -528.601 where: short stacking energy: -212.434 Base-Backbone interact. energy: -0.363 local terms energy: -231.109976 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -69.959 Dist. restrs. and SS energy: -100.800 (S_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: 347 Temperature: 1.100000 Total energy: -846.397944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.397944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.597944 (E_RNA) where: Base-Base interactions energy: -517.969 where: short stacking energy: -195.082 Base-Backbone interact. energy: 0.832 local terms energy: -228.460558 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -57.909 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -790.433506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.433506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.233506 (E_RNA) where: Base-Base interactions energy: -472.381 where: short stacking energy: -212.540 Base-Backbone interact. energy: 0.686 local terms energy: -221.538828 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -60.185 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -759.199812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.199812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.999812 (E_RNA) where: Base-Base interactions energy: -448.214 where: short stacking energy: -189.270 Base-Backbone interact. energy: -0.647 local terms energy: -213.138623 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -654.434936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.434936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.234936 (E_RNA) where: Base-Base interactions energy: -356.108 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.032 local terms energy: -201.095104 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -637.281421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.281421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.281421 (E_RNA) where: Base-Base interactions energy: -352.033 where: short stacking energy: -162.514 Base-Backbone interact. energy: 0.444 local terms energy: -186.691997 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: -99.000 (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: 347 Temperature: 1.350000 Total energy: -619.353984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.353984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.153984 (E_RNA) where: Base-Base interactions energy: -326.580 where: short stacking energy: -135.780 Base-Backbone interact. energy: -0.259 local terms energy: -195.314356 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -937.569687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.569687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.769687 (E_RNA) where: Base-Base interactions energy: -580.003 where: short stacking energy: -242.378 Base-Backbone interact. energy: -1.085 local terms energy: -255.681113 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -71.457 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -925.285506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.285506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.685506 (E_RNA) where: Base-Base interactions energy: -568.175 where: short stacking energy: -247.405 Base-Backbone interact. energy: -0.006 local terms energy: -263.503975 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -74.811 Dist. restrs. and SS energy: -93.600 (S_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: -901.595830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.595830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.595830 (E_RNA) where: Base-Base interactions energy: -543.919 where: short stacking energy: -226.091 Base-Backbone interact. energy: -0.643 local terms energy: -258.033859 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -76.931 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -882.984080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.984080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.184080 (E_RNA) where: Base-Base interactions energy: -548.222 where: short stacking energy: -223.698 Base-Backbone interact. energy: -0.374 local terms energy: -233.587743 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -71.698 Dist. restrs. and SS energy: -100.800 (S_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: 348 Temperature: 1.100000 Total energy: -852.778482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.778482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.578482 (E_RNA) where: Base-Base interactions energy: -529.541 where: short stacking energy: -206.031 Base-Backbone interact. energy: -0.565 local terms energy: -225.473043 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -62.820 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -814.037990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.037990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.237990 (E_RNA) where: Base-Base interactions energy: -482.535 where: short stacking energy: -205.309 Base-Backbone interact. energy: -0.869 local terms energy: -229.833346 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -66.908 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -643.356001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.356001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.356001 (E_RNA) where: Base-Base interactions energy: -343.198 where: short stacking energy: -145.578 Base-Backbone interact. energy: -0.761 local terms energy: -200.397066 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -741.345279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.345279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.945279 (E_RNA) where: Base-Base interactions energy: -444.829 where: short stacking energy: -180.149 Base-Backbone interact. energy: -0.145 local terms energy: -200.972017 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: -95.400 (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: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -605.188702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.188702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.788702 (E_RNA) where: Base-Base interactions energy: -322.727 where: short stacking energy: -138.341 Base-Backbone interact. energy: -2.015 local terms energy: -185.046381 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -590.146640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.146640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.346640 (E_RNA) where: Base-Base interactions energy: -314.461 where: short stacking energy: -125.845 Base-Backbone interact. energy: 0.408 local terms energy: -175.293289 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: -100.800 (S_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: 349 Temperature: 0.900000 Total energy: -928.951726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.951726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.151726 (E_RNA) where: Base-Base interactions energy: -561.196 where: short stacking energy: -247.231 Base-Backbone interact. energy: 0.122 local terms energy: -267.078108 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -77.304 Dist. restrs. and SS energy: -100.800 (S_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: 349 Temperature: 0.950000 Total energy: -938.989950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.989950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.189950 (E_RNA) where: Base-Base interactions energy: -574.242 where: short stacking energy: -247.672 Base-Backbone interact. energy: -0.094 local terms energy: -263.853973 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -44.204 tors. eta vs tors. theta energy: -81.852 Dist. restrs. and SS energy: -100.800 (S_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: -909.628719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.628719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.628719 (E_RNA) where: Base-Base interactions energy: -546.551 where: short stacking energy: -238.890 Base-Backbone interact. energy: -0.166 local terms energy: -263.911965 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -73.279 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -855.414811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.414811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.214811 (E_RNA) where: Base-Base interactions energy: -510.459 where: short stacking energy: -203.007 Base-Backbone interact. energy: -0.902 local terms energy: -246.854296 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -60.714 Dist. restrs. and SS energy: -97.200 (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: 349 Temperature: 1.100000 Total energy: -868.504363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.504363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.104363 (E_RNA) where: Base-Base interactions energy: -536.990 where: short stacking energy: -226.442 Base-Backbone interact. energy: 0.471 local terms energy: -236.585543 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -70.043 Dist. restrs. and SS energy: -95.400 (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: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -777.263425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.263425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.263425 (E_RNA) where: Base-Base interactions energy: -461.125 where: short stacking energy: -195.958 Base-Backbone interact. energy: 1.699 local terms energy: -218.837833 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -58.757 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -663.695532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.695532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.895532 (E_RNA) where: Base-Base interactions energy: -358.366 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.645 local terms energy: -203.884218 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -735.531355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.531355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.131355 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -177.238 Base-Backbone interact. energy: 1.885 local terms energy: -219.243803 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -59.397 Dist. restrs. and SS energy: -95.400 (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: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -592.985754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.985754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.185754 (E_RNA) where: Base-Base interactions energy: -317.891 where: short stacking energy: -126.817 Base-Backbone interact. energy: -0.973 local terms energy: -173.321549 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -576.728189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.728189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.728189 (E_RNA) where: Base-Base interactions energy: -306.771 where: short stacking energy: -122.629 Base-Backbone interact. energy: 0.935 local terms energy: -171.892364 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: -99.000 (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: 350 Temperature: 0.900000 Total energy: -943.779836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.779836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.979836 (E_RNA) where: Base-Base interactions energy: -569.452 where: short stacking energy: -247.560 Base-Backbone interact. energy: 0.563 local terms energy: -274.090223 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -59.001 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -77.287 Dist. restrs. and SS energy: -100.800 (S_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: 350 Temperature: 0.950000 Total energy: -923.826423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.826423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.026423 (E_RNA) where: Base-Base interactions energy: -566.211 where: short stacking energy: -232.716 Base-Backbone interact. energy: -0.547 local terms energy: -256.268298 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -70.914 Dist. restrs. and SS energy: -100.800 (S_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: 350 Temperature: 1.000000 Total energy: -896.530459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.530459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.330459 (E_RNA) where: Base-Base interactions energy: -552.160 where: short stacking energy: -239.349 Base-Backbone interact. energy: 4.646 local terms energy: -251.816222 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -77.048 Dist. restrs. and SS energy: -97.200 (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: 350 Temperature: 1.050000 Total energy: -844.912492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.912492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.912492 (E_RNA) where: Base-Base interactions energy: -514.448 where: short stacking energy: -209.022 Base-Backbone interact. energy: -0.871 local terms energy: -230.594029 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -67.957 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -868.198789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.198789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.398789 (E_RNA) where: Base-Base interactions energy: -524.516 where: short stacking energy: -227.500 Base-Backbone interact. energy: 0.911 local terms energy: -243.793494 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -74.759 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -782.730588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.730588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.730588 (E_RNA) where: Base-Base interactions energy: -462.763 where: short stacking energy: -218.983 Base-Backbone interact. energy: -0.022 local terms energy: -220.945683 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -63.143 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -789.631688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.631688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.831688 (E_RNA) where: Base-Base interactions energy: -474.096 where: short stacking energy: -190.636 Base-Backbone interact. energy: -0.269 local terms energy: -214.466244 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -59.293 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -640.902515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.902515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.902515 (E_RNA) where: Base-Base interactions energy: -337.692 where: short stacking energy: -151.944 Base-Backbone interact. energy: 0.229 local terms energy: -204.439688 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: -99.000 (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: 350 Temperature: 1.300000 Total energy: -581.783360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.783360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.983360 (E_RNA) where: Base-Base interactions energy: -305.776 where: short stacking energy: -125.956 Base-Backbone interact. energy: -0.969 local terms energy: -174.238744 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -546.678887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.678887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.478887 (E_RNA) where: Base-Base interactions energy: -289.629 where: short stacking energy: -118.284 Base-Backbone interact. energy: -1.658 local terms energy: -158.192144 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -928.652561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.652561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.652561 (E_RNA) where: Base-Base interactions energy: -558.559 where: short stacking energy: -244.830 Base-Backbone interact. energy: 0.650 local terms energy: -271.743476 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -43.681 tors. eta vs tors. theta energy: -80.777 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -922.487142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.487142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.687142 (E_RNA) where: Base-Base interactions energy: -554.860 where: short stacking energy: -236.005 Base-Backbone interact. energy: -0.533 local terms energy: -266.293753 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -79.467 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -897.879106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.879106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.879106 (E_RNA) where: Base-Base interactions energy: -551.023 where: short stacking energy: -230.449 Base-Backbone interact. energy: -0.680 local terms energy: -247.176322 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -70.228 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -887.655258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.655258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.855258 (E_RNA) where: Base-Base interactions energy: -533.142 where: short stacking energy: -225.419 Base-Backbone interact. energy: -0.255 local terms energy: -253.458554 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -45.122 tors. eta vs tors. theta energy: -73.020 Dist. restrs. and SS energy: -100.800 (S_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: 351 Temperature: 1.100000 Total energy: -836.318346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.318346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.118346 (E_RNA) where: Base-Base interactions energy: -507.816 where: short stacking energy: -216.115 Base-Backbone interact. energy: -1.432 local terms energy: -229.870774 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -75.537 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -828.990358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.990358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.190358 (E_RNA) where: Base-Base interactions energy: -505.617 where: short stacking energy: -214.938 Base-Backbone interact. energy: -0.099 local terms energy: -222.473642 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -72.733 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -755.385748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.385748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.385748 (E_RNA) where: Base-Base interactions energy: -458.564 where: short stacking energy: -184.401 Base-Backbone interact. energy: -0.367 local terms energy: -197.454661 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -57.495 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -614.423598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.423598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.023598 (E_RNA) where: Base-Base interactions energy: -338.481 where: short stacking energy: -140.257 Base-Backbone interact. energy: -0.704 local terms energy: -179.838921 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -624.468883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.468883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.668883 (E_RNA) where: Base-Base interactions energy: -333.902 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.233 local terms energy: -189.533125 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -559.180902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.180902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.180902 (E_RNA) where: Base-Base interactions energy: -288.011 where: short stacking energy: -121.767 Base-Backbone interact. energy: -1.644 local terms energy: -170.526595 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: -99.000 (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: 352 Temperature: 0.900000 Total energy: -950.668900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.668900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.868900 (E_RNA) where: Base-Base interactions energy: -584.445 where: short stacking energy: -259.747 Base-Backbone interact. energy: -0.476 local terms energy: -264.947541 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -84.218 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -917.833382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.833382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.033382 (E_RNA) where: Base-Base interactions energy: -548.406 where: short stacking energy: -235.038 Base-Backbone interact. energy: -0.503 local terms energy: -268.124507 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -60.632 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -72.865 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -903.722289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.722289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.922289 (E_RNA) where: Base-Base interactions energy: -547.268 where: short stacking energy: -234.832 Base-Backbone interact. energy: 0.173 local terms energy: -255.827392 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -80.190 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -881.255379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.255379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.255379 (E_RNA) where: Base-Base interactions energy: -549.995 where: short stacking energy: -250.545 Base-Backbone interact. energy: -0.406 local terms energy: -231.854444 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -73.707 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -874.443185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.443185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.443185 (E_RNA) where: Base-Base interactions energy: -526.413 where: short stacking energy: -230.560 Base-Backbone interact. energy: -0.115 local terms energy: -248.914611 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -74.906 Dist. restrs. and SS energy: -99.000 (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: 352 Temperature: 1.150000 Total energy: -802.371432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.371432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.571432 (E_RNA) where: Base-Base interactions energy: -452.212 where: short stacking energy: -197.719 Base-Backbone interact. energy: -1.186 local terms energy: -248.173080 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -77.108 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -767.181580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.181580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.381580 (E_RNA) where: Base-Base interactions energy: -443.427 where: short stacking energy: -189.768 Base-Backbone interact. energy: 0.456 local terms energy: -223.410417 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -59.510 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -684.748313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.748313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.748313 (E_RNA) where: Base-Base interactions energy: -406.797 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.316 local terms energy: -178.634566 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -624.480693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.480693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.480693 (E_RNA) where: Base-Base interactions energy: -328.226 where: short stacking energy: -144.553 Base-Backbone interact. energy: -0.335 local terms energy: -196.920211 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: -99.000 (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: 352 Temperature: 1.350000 Total energy: -564.146852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.146852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.946852 (E_RNA) where: Base-Base interactions energy: -281.170 where: short stacking energy: -109.998 Base-Backbone interact. energy: -0.739 local terms energy: -185.038203 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -946.398187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.398187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.598187 (E_RNA) where: Base-Base interactions energy: -573.046 where: short stacking energy: -256.573 Base-Backbone interact. energy: -0.146 local terms energy: -272.406074 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -83.938 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -905.918051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.918051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.118051 (E_RNA) where: Base-Base interactions energy: -561.113 where: short stacking energy: -231.844 Base-Backbone interact. energy: -0.478 local terms energy: -243.527337 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -69.977 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -904.068531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.068531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.268531 (E_RNA) where: Base-Base interactions energy: -536.854 where: short stacking energy: -247.582 Base-Backbone interact. energy: 0.522 local terms energy: -266.936684 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -82.809 Dist. restrs. and SS energy: -100.800 (S_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: 353 Temperature: 1.050000 Total energy: -881.236582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.236582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.436582 (E_RNA) where: Base-Base interactions energy: -533.257 where: short stacking energy: -221.776 Base-Backbone interact. energy: -1.249 local terms energy: -245.929695 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -71.390 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -828.101587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.101587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.901587 (E_RNA) where: Base-Base interactions energy: -508.670 where: short stacking energy: -222.376 Base-Backbone interact. energy: -0.264 local terms energy: -221.967929 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -66.652 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -795.576880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.576880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.776880 (E_RNA) where: Base-Base interactions energy: -478.766 where: short stacking energy: -208.072 Base-Backbone interact. energy: 0.702 local terms energy: -216.713499 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -65.188 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -746.772061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.772061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.772061 (E_RNA) where: Base-Base interactions energy: -431.094 where: short stacking energy: -175.694 Base-Backbone interact. energy: 0.788 local terms energy: -217.466553 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -57.363 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -681.391500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.391500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.591500 (E_RNA) where: Base-Base interactions energy: -395.323 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.689 local terms energy: -184.579159 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -609.938563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.938563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.738563 (E_RNA) where: Base-Base interactions energy: -317.263 where: short stacking energy: -147.103 Base-Backbone interact. energy: -1.039 local terms energy: -194.436646 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -539.380562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.380562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.580562 (E_RNA) where: Base-Base interactions energy: -276.593 where: short stacking energy: -120.840 Base-Backbone interact. energy: -0.534 local terms energy: -170.453740 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: -91.800 (S_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: 354 Temperature: 0.900000 Total energy: -932.484784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.484784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.484784 (E_RNA) where: Base-Base interactions energy: -562.125 where: short stacking energy: -247.307 Base-Backbone interact. energy: -0.201 local terms energy: -271.158773 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -56.676 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -83.321 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -919.157869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.157869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.157869 (E_RNA) where: Base-Base interactions energy: -555.656 where: short stacking energy: -226.439 Base-Backbone interact. energy: -0.461 local terms energy: -264.040454 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -82.441 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -905.450824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.450824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.650824 (E_RNA) where: Base-Base interactions energy: -543.547 where: short stacking energy: -226.084 Base-Backbone interact. energy: -0.639 local terms energy: -260.465605 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -867.677642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.677642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.877642 (E_RNA) where: Base-Base interactions energy: -532.828 where: short stacking energy: -218.815 Base-Backbone interact. energy: 3.952 local terms energy: -238.002266 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -67.746 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -865.195235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.195235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.395235 (E_RNA) where: Base-Base interactions energy: -518.746 where: short stacking energy: -226.289 Base-Backbone interact. energy: 1.584 local terms energy: -247.232420 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -76.972 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -786.538717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.538717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.738717 (E_RNA) where: Base-Base interactions energy: -455.877 where: short stacking energy: -189.191 Base-Backbone interact. energy: -0.327 local terms energy: -229.534405 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -65.429 Dist. restrs. and SS energy: -100.800 (S_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: 354 Temperature: 1.200000 Total energy: -728.289478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.289478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.089478 (E_RNA) where: Base-Base interactions energy: -421.945 where: short stacking energy: -190.062 Base-Backbone interact. energy: -0.286 local terms energy: -208.858038 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -762.225518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.225518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.025518 (E_RNA) where: Base-Base interactions energy: -441.467 where: short stacking energy: -186.757 Base-Backbone interact. energy: -1.048 local terms energy: -222.511011 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -62.850 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -581.355748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.355748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.555748 (E_RNA) where: Base-Base interactions energy: -298.861 where: short stacking energy: -118.956 Base-Backbone interact. energy: -1.708 local terms energy: -179.986755 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -591.964801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.964801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.964801 (E_RNA) where: Base-Base interactions energy: -311.731 where: short stacking energy: -149.410 Base-Backbone interact. energy: 0.794 local terms energy: -182.027347 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: -99.000 (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: 355 Temperature: 0.900000 Total energy: -938.347579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.347579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.547579 (E_RNA) where: Base-Base interactions energy: -563.651 where: short stacking energy: -249.337 Base-Backbone interact. energy: -0.181 local terms energy: -273.715346 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -80.723 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -912.826732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.826732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.826732 (E_RNA) where: Base-Base interactions energy: -551.860 where: short stacking energy: -233.450 Base-Backbone interact. energy: -0.707 local terms energy: -261.259913 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -76.852 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -903.050021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.050021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.250021 (E_RNA) where: Base-Base interactions energy: -552.450 where: short stacking energy: -234.555 Base-Backbone interact. energy: -0.695 local terms energy: -249.105856 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -72.666 Dist. restrs. and SS energy: -100.800 (S_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: 355 Temperature: 1.050000 Total energy: -879.060108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.060108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.060108 (E_RNA) where: Base-Base interactions energy: -541.564 where: short stacking energy: -224.011 Base-Backbone interact. energy: -0.705 local terms energy: -237.790944 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -64.813 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -839.293654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.293654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.293654 (E_RNA) where: Base-Base interactions energy: -486.215 where: short stacking energy: -216.185 Base-Backbone interact. energy: -1.123 local terms energy: -252.955677 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -64.332 Dist. restrs. and SS energy: -99.000 (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: 355 Temperature: 1.150000 Total energy: -830.809394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.809394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.009394 (E_RNA) where: Base-Base interactions energy: -490.672 where: short stacking energy: -212.287 Base-Backbone interact. energy: -0.036 local terms energy: -239.300895 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -60.155 Dist. restrs. and SS energy: -100.800 (S_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: 355 Temperature: 1.200000 Total energy: -723.387032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.387032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.587032 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -180.987 Base-Backbone interact. energy: 1.142 local terms energy: -203.995655 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -751.367094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.367094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.367094 (E_RNA) where: Base-Base interactions energy: -440.599 where: short stacking energy: -174.403 Base-Backbone interact. energy: -0.183 local terms energy: -211.585095 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: -99.000 (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: 355 Temperature: 1.300000 Total energy: -580.503574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.503574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.503574 (E_RNA) where: Base-Base interactions energy: -316.285 where: short stacking energy: -131.006 Base-Backbone interact. energy: -0.940 local terms energy: -164.278688 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -569.537996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.537996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.537996 (E_RNA) where: Base-Base interactions energy: -312.778 where: short stacking energy: -134.845 Base-Backbone interact. energy: 5.194 local terms energy: -162.954018 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -930.675706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.675706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.875706 (E_RNA) where: Base-Base interactions energy: -562.226 where: short stacking energy: -232.209 Base-Backbone interact. energy: 2.569 local terms energy: -270.219216 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -79.121 Dist. restrs. and SS energy: -100.800 (S_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: 356 Temperature: 0.950000 Total energy: -909.120754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.120754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.320754 (E_RNA) where: Base-Base interactions energy: -548.651 where: short stacking energy: -221.787 Base-Backbone interact. energy: -0.043 local terms energy: -259.626912 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -76.285 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -912.191516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.191516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.391516 (E_RNA) where: Base-Base interactions energy: -540.903 where: short stacking energy: -234.084 Base-Backbone interact. energy: -0.150 local terms energy: -270.338467 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -79.526 Dist. restrs. and SS energy: -100.800 (S_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: 356 Temperature: 1.050000 Total energy: -893.228282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.228282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.428282 (E_RNA) where: Base-Base interactions energy: -532.715 where: short stacking energy: -236.757 Base-Backbone interact. energy: 0.542 local terms energy: -260.255132 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -75.855 Dist. restrs. and SS energy: -100.800 (S_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: 356 Temperature: 1.100000 Total energy: -822.461960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.461960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.261960 (E_RNA) where: Base-Base interactions energy: -489.822 where: short stacking energy: -206.508 Base-Backbone interact. energy: -0.510 local terms energy: -234.930072 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -70.179 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -827.164158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.164158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.964158 (E_RNA) where: Base-Base interactions energy: -503.975 where: short stacking energy: -218.848 Base-Backbone interact. energy: -0.281 local terms energy: -225.708728 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -73.032 Dist. restrs. and SS energy: -97.200 (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: 356 Temperature: 1.200000 Total energy: -798.076919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.076919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.876919 (E_RNA) where: Base-Base interactions energy: -467.364 where: short stacking energy: -196.442 Base-Backbone interact. energy: -0.215 local terms energy: -233.298558 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -60.130 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -705.909122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.909122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.109122 (E_RNA) where: Base-Base interactions energy: -396.749 where: short stacking energy: -160.009 Base-Backbone interact. energy: -1.576 local terms energy: -206.784589 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -54.617 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -588.499282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.499282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.499282 (E_RNA) where: Base-Base interactions energy: -305.104 where: short stacking energy: -119.702 Base-Backbone interact. energy: 1.216 local terms energy: -185.611649 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -586.541327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.541327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.541327 (E_RNA) where: Base-Base interactions energy: -301.811 where: short stacking energy: -124.289 Base-Backbone interact. energy: -0.676 local terms energy: -185.054056 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -929.431429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.431429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.631429 (E_RNA) where: Base-Base interactions energy: -570.529 where: short stacking energy: -231.954 Base-Backbone interact. energy: -1.297 local terms energy: -256.805467 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -77.266 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -910.012842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.012842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.212842 (E_RNA) where: Base-Base interactions energy: -549.250 where: short stacking energy: -240.028 Base-Backbone interact. energy: -0.125 local terms energy: -259.837496 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -75.415 Dist. restrs. and SS energy: -100.800 (S_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: -890.784605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.784605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.784605 (E_RNA) where: Base-Base interactions energy: -540.763 where: short stacking energy: -245.088 Base-Backbone interact. energy: -0.035 local terms energy: -250.985805 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -79.669 Dist. restrs. and SS energy: -99.000 (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: 357 Temperature: 1.050000 Total energy: -881.118382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.118382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.318382 (E_RNA) where: Base-Base interactions energy: -529.097 where: short stacking energy: -213.615 Base-Backbone interact. energy: -0.418 local terms energy: -250.802884 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -72.642 Dist. restrs. and SS energy: -100.800 (S_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: 357 Temperature: 1.100000 Total energy: -833.691904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.691904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.891904 (E_RNA) where: Base-Base interactions energy: -498.030 where: short stacking energy: -214.534 Base-Backbone interact. energy: -1.099 local terms energy: -233.762759 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -64.963 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -838.609560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.609560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.809560 (E_RNA) where: Base-Base interactions energy: -501.010 where: short stacking energy: -211.576 Base-Backbone interact. energy: 2.649 local terms energy: -239.448102 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -62.447 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -775.291148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.291148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.291148 (E_RNA) where: Base-Base interactions energy: -459.378 where: short stacking energy: -196.597 Base-Backbone interact. energy: -0.647 local terms energy: -216.266390 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -68.577 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -689.326276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.326276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.926276 (E_RNA) where: Base-Base interactions energy: -392.317 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.259 local terms energy: -201.349784 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: -95.400 (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: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -602.523655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.523655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.323655 (E_RNA) where: Base-Base interactions energy: -320.898 where: short stacking energy: -137.429 Base-Backbone interact. energy: -0.816 local terms energy: -183.610039 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -566.566181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.566181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.166181 (E_RNA) where: Base-Base interactions energy: -324.437 where: short stacking energy: -131.521 Base-Backbone interact. energy: 0.811 local terms energy: -147.539886 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -920.622590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.622590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.622590 (E_RNA) where: Base-Base interactions energy: -549.971 where: short stacking energy: -242.312 Base-Backbone interact. energy: -0.588 local terms energy: -271.063759 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -78.371 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -897.944910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.944910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.944910 (E_RNA) where: Base-Base interactions energy: -536.770 where: short stacking energy: -232.458 Base-Backbone interact. energy: -0.952 local terms energy: -261.222682 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -70.620 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -906.807353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.807353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.007353 (E_RNA) where: Base-Base interactions energy: -533.393 where: short stacking energy: -244.578 Base-Backbone interact. energy: 0.896 local terms energy: -273.510798 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -81.371 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -854.806463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.806463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.006463 (E_RNA) where: Base-Base interactions energy: -514.049 where: short stacking energy: -210.695 Base-Backbone interact. energy: 0.745 local terms energy: -240.702499 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -67.821 Dist. restrs. and SS energy: -100.800 (S_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: 358 Temperature: 1.100000 Total energy: -836.585475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.585475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.185475 (E_RNA) where: Base-Base interactions energy: -516.847 where: short stacking energy: -212.844 Base-Backbone interact. energy: -0.709 local terms energy: -223.628890 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -62.062 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -802.329638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.329638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.529638 (E_RNA) where: Base-Base interactions energy: -476.361 where: short stacking energy: -198.219 Base-Backbone interact. energy: -0.518 local terms energy: -224.650960 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -59.176 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -775.842619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.842619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.842620 (E_RNA) where: Base-Base interactions energy: -447.308 where: short stacking energy: -187.003 Base-Backbone interact. energy: 1.667 local terms energy: -231.201943 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -59.889 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -661.133679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.133679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.333679 (E_RNA) where: Base-Base interactions energy: -376.149 where: short stacking energy: -159.103 Base-Backbone interact. energy: 1.355 local terms energy: -185.539978 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -566.365572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.365572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.565572 (E_RNA) where: Base-Base interactions energy: -287.338 where: short stacking energy: -121.542 Base-Backbone interact. energy: 0.955 local terms energy: -179.182901 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -594.786826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.786826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.586826 (E_RNA) where: Base-Base interactions energy: -332.506 where: short stacking energy: -136.992 Base-Backbone interact. energy: -0.682 local terms energy: -164.399784 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -937.867886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.867886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.867886 (E_RNA) where: Base-Base interactions energy: -559.390 where: short stacking energy: -246.814 Base-Backbone interact. energy: -0.790 local terms energy: -278.687177 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -59.279 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -81.689 Dist. restrs. and SS energy: -99.000 (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: 359 Temperature: 0.950000 Total energy: -924.025974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.025974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.225974 (E_RNA) where: Base-Base interactions energy: -552.835 where: short stacking energy: -236.252 Base-Backbone interact. energy: -0.543 local terms energy: -269.848514 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -76.418 Dist. restrs. and SS energy: -100.800 (S_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: 359 Temperature: 1.000000 Total energy: -903.143829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.143829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.343829 (E_RNA) where: Base-Base interactions energy: -537.095 where: short stacking energy: -218.238 Base-Backbone interact. energy: -0.234 local terms energy: -265.014642 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -76.061 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -883.156208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.156208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.356208 (E_RNA) where: Base-Base interactions energy: -525.658 where: short stacking energy: -215.225 Base-Backbone interact. energy: -0.507 local terms energy: -256.190797 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -76.274 Dist. restrs. and SS energy: -100.800 (S_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: 359 Temperature: 1.100000 Total energy: -836.120662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.120662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.120662 (E_RNA) where: Base-Base interactions energy: -513.319 where: short stacking energy: -225.195 Base-Backbone interact. energy: -0.377 local terms energy: -223.425194 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -67.678 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -770.860378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.860378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.060378 (E_RNA) where: Base-Base interactions energy: -446.134 where: short stacking energy: -189.890 Base-Backbone interact. energy: -0.335 local terms energy: -223.591596 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -57.133 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -788.045871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.045871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.045871 (E_RNA) where: Base-Base interactions energy: -475.221 where: short stacking energy: -203.819 Base-Backbone interact. energy: -0.353 local terms energy: -213.471972 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -59.566 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -632.812020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.812020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.812020 (E_RNA) where: Base-Base interactions energy: -343.125 where: short stacking energy: -144.814 Base-Backbone interact. energy: -0.219 local terms energy: -190.467872 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -599.282413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.282413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.482413 (E_RNA) where: Base-Base interactions energy: -326.133 where: short stacking energy: -148.189 Base-Backbone interact. energy: 0.439 local terms energy: -181.788323 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -564.681591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.681591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.681591 (E_RNA) where: Base-Base interactions energy: -292.749 where: short stacking energy: -122.351 Base-Backbone interact. energy: -0.457 local terms energy: -172.475830 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -936.381628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.381628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.581628 (E_RNA) where: Base-Base interactions energy: -565.886 where: short stacking energy: -248.784 Base-Backbone interact. energy: -2.702 local terms energy: -266.994120 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -81.564 Dist. restrs. and SS energy: -100.800 (S_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: 360 Temperature: 0.950000 Total energy: -920.708240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.708240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.708240 (E_RNA) where: Base-Base interactions energy: -544.780 where: short stacking energy: -240.721 Base-Backbone interact. energy: -1.181 local terms energy: -275.747587 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -80.118 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -918.282130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.282130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.282130 (E_RNA) where: Base-Base interactions energy: -541.622 where: short stacking energy: -235.399 Base-Backbone interact. energy: -2.124 local terms energy: -275.536760 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -57.338 flat angles P-C4'-P energy: -42.571 tors. eta vs tors. theta energy: -78.305 Dist. restrs. and SS energy: -99.000 (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: 360 Temperature: 1.050000 Total energy: -858.539059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.539059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.739059 (E_RNA) where: Base-Base interactions energy: -527.827 where: short stacking energy: -218.070 Base-Backbone interact. energy: -0.225 local terms energy: -229.686718 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -70.972 Dist. restrs. and SS energy: -100.800 (S_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: 360 Temperature: 1.100000 Total energy: -839.902460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.902460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.102460 (E_RNA) where: Base-Base interactions energy: -505.535 where: short stacking energy: -202.931 Base-Backbone interact. energy: -0.138 local terms energy: -233.429317 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -70.478 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -795.470792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.470792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.670792 (E_RNA) where: Base-Base interactions energy: -463.246 where: short stacking energy: -213.997 Base-Backbone interact. energy: 0.639 local terms energy: -232.063836 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -61.418 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -773.777266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.777266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.777266 (E_RNA) where: Base-Base interactions energy: -450.074 where: short stacking energy: -192.215 Base-Backbone interact. energy: -1.051 local terms energy: -223.652588 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -54.337 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -655.273625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.273625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.473625 (E_RNA) where: Base-Base interactions energy: -368.960 where: short stacking energy: -152.091 Base-Backbone interact. energy: -1.448 local terms energy: -184.065284 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -613.718055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.718055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.518055 (E_RNA) where: Base-Base interactions energy: -341.194 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.870 local terms energy: -174.453656 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -581.428010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.428010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.428010 (E_RNA) where: Base-Base interactions energy: -300.565 where: short stacking energy: -136.211 Base-Backbone interact. energy: -0.054 local terms energy: -181.808858 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -925.753510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.753510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.953510 (E_RNA) where: Base-Base interactions energy: -555.729 where: short stacking energy: -239.412 Base-Backbone interact. energy: -0.042 local terms energy: -269.182967 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -43.208 tors. eta vs tors. theta energy: -79.249 Dist. restrs. and SS energy: -100.800 (S_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: 361 Temperature: 0.950000 Total energy: -919.297930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.297930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.297930 (E_RNA) where: Base-Base interactions energy: -560.533 where: short stacking energy: -237.453 Base-Backbone interact. energy: 0.873 local terms energy: -260.637769 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -81.196 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -899.435583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.435583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.435583 (E_RNA) where: Base-Base interactions energy: -538.475 where: short stacking energy: -240.007 Base-Backbone interact. energy: -0.890 local terms energy: -261.070691 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -44.580 tors. eta vs tors. theta energy: -81.455 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -881.382887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.382887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.382887 (E_RNA) where: Base-Base interactions energy: -527.445 where: short stacking energy: -224.059 Base-Backbone interact. energy: -0.122 local terms energy: -254.816351 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -70.382 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -849.575380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.575380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.575380 (E_RNA) where: Base-Base interactions energy: -497.984 where: short stacking energy: -225.358 Base-Backbone interact. energy: -0.188 local terms energy: -252.403565 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -41.930 tors. eta vs tors. theta energy: -72.082 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -836.301333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.301333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.501333 (E_RNA) where: Base-Base interactions energy: -498.000 where: short stacking energy: -216.956 Base-Backbone interact. energy: -1.624 local terms energy: -235.877183 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -63.966 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -749.243687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.243687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.443687 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -185.817 Base-Backbone interact. energy: -0.091 local terms energy: -208.577375 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -632.000906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.000906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.000906 (E_RNA) where: Base-Base interactions energy: -341.690 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.924 local terms energy: -190.386904 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: -99.000 (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: 361 Temperature: 1.300000 Total energy: -613.969498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.969498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.169498 (E_RNA) where: Base-Base interactions energy: -334.039 where: short stacking energy: -158.937 Base-Backbone interact. energy: 0.473 local terms energy: -179.603307 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -574.654514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.654514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.854514 (E_RNA) where: Base-Base interactions energy: -308.842 where: short stacking energy: -117.818 Base-Backbone interact. energy: -0.842 local terms energy: -164.170792 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: -100.800 (S_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: -935.231237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.231237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.431237 (E_RNA) where: Base-Base interactions energy: -561.482 where: short stacking energy: -256.887 Base-Backbone interact. energy: -0.736 local terms energy: -272.212565 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -78.984 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -917.291417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.291417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.491417 (E_RNA) where: Base-Base interactions energy: -539.413 where: short stacking energy: -234.619 Base-Backbone interact. energy: -0.353 local terms energy: -276.725426 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -77.466 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -902.606447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.606447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.806447 (E_RNA) where: Base-Base interactions energy: -531.285 where: short stacking energy: -232.751 Base-Backbone interact. energy: -0.158 local terms energy: -270.363197 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -78.973 Dist. restrs. and SS energy: -100.800 (S_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: 362 Temperature: 1.050000 Total energy: -875.197363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.197363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.197363 (E_RNA) where: Base-Base interactions energy: -508.663 where: short stacking energy: -215.350 Base-Backbone interact. energy: -0.114 local terms energy: -267.420207 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -77.763 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -831.080667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.080667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.280667 (E_RNA) where: Base-Base interactions energy: -488.601 where: short stacking energy: -211.953 Base-Backbone interact. energy: -0.153 local terms energy: -241.527112 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -68.651 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -782.225458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.225458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.225458 (E_RNA) where: Base-Base interactions energy: -463.070 where: short stacking energy: -194.074 Base-Backbone interact. energy: -0.720 local terms energy: -219.435317 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -54.387 Dist. restrs. and SS energy: -99.000 (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: 362 Temperature: 1.200000 Total energy: -722.715352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.715352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.315352 (E_RNA) where: Base-Base interactions energy: -419.851 where: short stacking energy: -184.882 Base-Backbone interact. energy: -0.835 local terms energy: -206.629576 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -639.800822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.800822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.600822 (E_RNA) where: Base-Base interactions energy: -343.399 where: short stacking energy: -133.204 Base-Backbone interact. energy: 0.604 local terms energy: -199.805980 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: -97.200 (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: 362 Temperature: 1.300000 Total energy: -612.604455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.604455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.604455 (E_RNA) where: Base-Base interactions energy: -327.159 where: short stacking energy: -138.150 Base-Backbone interact. energy: -1.270 local terms energy: -185.176168 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -586.444629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.444629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.044629 (E_RNA) where: Base-Base interactions energy: -322.163 where: short stacking energy: -134.091 Base-Backbone interact. energy: -0.890 local terms energy: -167.991794 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -925.603164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.603164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.403164 (E_RNA) where: Base-Base interactions energy: -572.318 where: short stacking energy: -249.805 Base-Backbone interact. energy: -0.137 local terms energy: -255.948634 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -83.060 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -899.103277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.103277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.103277 (E_RNA) where: Base-Base interactions energy: -545.049 where: short stacking energy: -239.693 Base-Backbone interact. energy: -1.043 local terms energy: -254.011280 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -78.527 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -888.332623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.332623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.532623 (E_RNA) where: Base-Base interactions energy: -529.758 where: short stacking energy: -233.484 Base-Backbone interact. energy: -0.177 local terms energy: -257.597847 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -76.828 Dist. restrs. and SS energy: -100.800 (S_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: 363 Temperature: 1.050000 Total energy: -887.881782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.881782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.081782 (E_RNA) where: Base-Base interactions energy: -532.836 where: short stacking energy: -231.791 Base-Backbone interact. energy: 1.064 local terms energy: -255.310058 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -78.001 Dist. restrs. and SS energy: -100.800 (S_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: 363 Temperature: 1.100000 Total energy: -845.880302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.880302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.480302 (E_RNA) where: Base-Base interactions energy: -500.019 where: short stacking energy: -198.576 Base-Backbone interact. energy: -0.142 local terms energy: -250.318931 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -70.309 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -796.146153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.146153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.146153 (E_RNA) where: Base-Base interactions energy: -477.511 where: short stacking energy: -214.371 Base-Backbone interact. energy: 1.199 local terms energy: -220.834845 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -71.464 Dist. restrs. and SS energy: -99.000 (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: 363 Temperature: 1.200000 Total energy: -734.782197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.782197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.782197 (E_RNA) where: Base-Base interactions energy: -421.590 where: short stacking energy: -161.343 Base-Backbone interact. energy: 0.580 local terms energy: -214.772271 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: -99.000 (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: 363 Temperature: 1.250000 Total energy: -603.515779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.515779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.515779 (E_RNA) where: Base-Base interactions energy: -308.995 where: short stacking energy: -144.289 Base-Backbone interact. energy: -0.209 local terms energy: -195.311605 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -625.337698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.337698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.537698 (E_RNA) where: Base-Base interactions energy: -342.514 where: short stacking energy: -138.213 Base-Backbone interact. energy: 1.549 local terms energy: -183.572680 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -600.701601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.701601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.701601 (E_RNA) where: Base-Base interactions energy: -327.372 where: short stacking energy: -134.903 Base-Backbone interact. energy: -0.811 local terms energy: -173.519088 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: -99.000 (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: 364 Temperature: 0.900000 Total energy: -919.492539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.492539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.692539 (E_RNA) where: Base-Base interactions energy: -554.214 where: short stacking energy: -241.589 Base-Backbone interact. energy: -0.064 local terms energy: -264.414865 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -79.576 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -894.964334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.964334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.964334 (E_RNA) where: Base-Base interactions energy: -549.397 where: short stacking energy: -231.214 Base-Backbone interact. energy: -1.209 local terms energy: -245.357944 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -71.547 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -893.805533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.805533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.805533 (E_RNA) where: Base-Base interactions energy: -533.454 where: short stacking energy: -231.249 Base-Backbone interact. energy: -0.495 local terms energy: -260.856356 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -79.209 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -878.989460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.989460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.989460 (E_RNA) where: Base-Base interactions energy: -533.381 where: short stacking energy: -218.676 Base-Backbone interact. energy: 0.596 local terms energy: -247.203705 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -74.290 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -856.470121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.470121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.470121 (E_RNA) where: Base-Base interactions energy: -538.151 where: short stacking energy: -227.484 Base-Backbone interact. energy: 0.100 local terms energy: -219.419641 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -69.222 Dist. restrs. and SS energy: -99.000 (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: 364 Temperature: 1.150000 Total energy: -776.728556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.728556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.928556 (E_RNA) where: Base-Base interactions energy: -447.051 where: short stacking energy: -189.055 Base-Backbone interact. energy: 0.212 local terms energy: -229.089001 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -58.996 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -751.526375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.526375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.726375 (E_RNA) where: Base-Base interactions energy: -431.971 where: short stacking energy: -186.368 Base-Backbone interact. energy: 0.741 local terms energy: -219.496837 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -618.155142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.155142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.355142 (E_RNA) where: Base-Base interactions energy: -326.854 where: short stacking energy: -147.300 Base-Backbone interact. energy: -0.748 local terms energy: -189.752698 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -619.714168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.714168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.514168 (E_RNA) where: Base-Base interactions energy: -346.828 where: short stacking energy: -139.632 Base-Backbone interact. energy: 2.425 local terms energy: -178.111226 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -588.072202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.072202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.072202 (E_RNA) where: Base-Base interactions energy: -299.291 where: short stacking energy: -114.705 Base-Backbone interact. energy: -1.506 local terms energy: -188.275065 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: -99.000 (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: 365 Temperature: 0.900000 Total energy: -925.446886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.446886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.646886 (E_RNA) where: Base-Base interactions energy: -559.565 where: short stacking energy: -240.966 Base-Backbone interact. energy: -0.019 local terms energy: -265.062183 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -79.086 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -934.157395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.157395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.157395 (E_RNA) where: Base-Base interactions energy: -570.309 where: short stacking energy: -247.833 Base-Backbone interact. energy: -0.178 local terms energy: -264.670657 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -82.745 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -883.756198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.756198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.956198 (E_RNA) where: Base-Base interactions energy: -521.948 where: short stacking energy: -229.951 Base-Backbone interact. energy: -0.166 local terms energy: -260.842671 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -74.857 Dist. restrs. and SS energy: -100.800 (S_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: 365 Temperature: 1.050000 Total energy: -850.371830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.371830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.571830 (E_RNA) where: Base-Base interactions energy: -509.303 where: short stacking energy: -201.980 Base-Backbone interact. energy: -0.050 local terms energy: -240.218291 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -69.656 Dist. restrs. and SS energy: -100.800 (S_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: 365 Temperature: 1.100000 Total energy: -866.093022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.093022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.293022 (E_RNA) where: Base-Base interactions energy: -526.847 where: short stacking energy: -222.260 Base-Backbone interact. energy: 0.424 local terms energy: -238.870290 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -71.068 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -757.065290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.065290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.065290 (E_RNA) where: Base-Base interactions energy: -439.324 where: short stacking energy: -173.861 Base-Backbone interact. energy: -0.258 local terms energy: -218.483357 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -763.838506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.838506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.638506 (E_RNA) where: Base-Base interactions energy: -452.515 where: short stacking energy: -206.054 Base-Backbone interact. energy: 0.676 local terms energy: -214.799511 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -67.627 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -618.205267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.205267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.405267 (E_RNA) where: Base-Base interactions energy: -322.548 where: short stacking energy: -135.346 Base-Backbone interact. energy: -0.627 local terms energy: -194.230445 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -577.179088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.179088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.379088 (E_RNA) where: Base-Base interactions energy: -307.655 where: short stacking energy: -128.584 Base-Backbone interact. energy: 0.211 local terms energy: -168.934779 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -589.266891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.266891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.866891 (E_RNA) where: Base-Base interactions energy: -323.208 where: short stacking energy: -114.407 Base-Backbone interact. energy: -1.287 local terms energy: -169.371677 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -950.709392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.709392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.709392 (E_RNA) where: Base-Base interactions energy: -564.718 where: short stacking energy: -247.718 Base-Backbone interact. energy: -0.164 local terms energy: -286.827304 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -59.123 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -86.195 Dist. restrs. and SS energy: -99.000 (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: 366 Temperature: 0.950000 Total energy: -911.642922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.642922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.842922 (E_RNA) where: Base-Base interactions energy: -552.650 where: short stacking energy: -239.609 Base-Backbone interact. energy: 0.384 local terms energy: -258.577452 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -75.750 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -885.896439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.896439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.696439 (E_RNA) where: Base-Base interactions energy: -537.584 where: short stacking energy: -227.983 Base-Backbone interact. energy: -0.277 local terms energy: -250.835509 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -76.349 Dist. restrs. and SS energy: -97.200 (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: 366 Temperature: 1.050000 Total energy: -880.542334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.542334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.542334 (E_RNA) where: Base-Base interactions energy: -532.682 where: short stacking energy: -223.812 Base-Backbone interact. energy: -0.101 local terms energy: -248.759540 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -70.212 Dist. restrs. and SS energy: -99.000 (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: 366 Temperature: 1.100000 Total energy: -844.226445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.226445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.226445 (E_RNA) where: Base-Base interactions energy: -497.788 where: short stacking energy: -218.240 Base-Backbone interact. energy: -0.202 local terms energy: -247.236331 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -72.257 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -770.455061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.455061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.255061 (E_RNA) where: Base-Base interactions energy: -449.769 where: short stacking energy: -207.866 Base-Backbone interact. energy: -0.168 local terms energy: -223.318209 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -61.517 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -805.044649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.044649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.844649 (E_RNA) where: Base-Base interactions energy: -473.646 where: short stacking energy: -193.031 Base-Backbone interact. energy: -2.069 local terms energy: -232.129191 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -60.425 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -615.675125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.675125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.275125 (E_RNA) where: Base-Base interactions energy: -337.515 where: short stacking energy: -149.361 Base-Backbone interact. energy: -1.180 local terms energy: -181.579722 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -627.317615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.317615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.317615 (E_RNA) where: Base-Base interactions energy: -346.179 where: short stacking energy: -145.457 Base-Backbone interact. energy: -1.671 local terms energy: -180.468225 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: -99.000 (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: 366 Temperature: 1.350000 Total energy: -552.540267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.540267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.540267 (E_RNA) where: Base-Base interactions energy: -287.690 where: short stacking energy: -101.572 Base-Backbone interact. energy: -0.355 local terms energy: -165.495361 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -939.350303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.350303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.550303 (E_RNA) where: Base-Base interactions energy: -573.867 where: short stacking energy: -245.938 Base-Backbone interact. energy: -0.324 local terms energy: -264.359779 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -57.742 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -82.759 Dist. restrs. and SS energy: -100.800 (S_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: -912.100308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.100308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.300308 (E_RNA) where: Base-Base interactions energy: -538.125 where: short stacking energy: -221.846 Base-Backbone interact. energy: -0.730 local terms energy: -272.445000 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -77.488 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -898.743623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.743623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.743623 (E_RNA) where: Base-Base interactions energy: -543.787 where: short stacking energy: -218.720 Base-Backbone interact. energy: -0.260 local terms energy: -255.696667 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -71.554 Dist. restrs. and SS energy: -99.000 (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: 367 Temperature: 1.050000 Total energy: -887.336122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.336122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.536122 (E_RNA) where: Base-Base interactions energy: -552.283 where: short stacking energy: -230.244 Base-Backbone interact. energy: -0.143 local terms energy: -234.110931 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -72.547 Dist. restrs. and SS energy: -100.800 (S_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: 367 Temperature: 1.100000 Total energy: -861.206517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.206517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.406517 (E_RNA) where: Base-Base interactions energy: -520.329 where: short stacking energy: -209.912 Base-Backbone interact. energy: -0.476 local terms energy: -239.601921 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -61.129 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -772.879743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.879743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.279743 (E_RNA) where: Base-Base interactions energy: -448.362 where: short stacking energy: -183.783 Base-Backbone interact. energy: -0.607 local terms energy: -230.310514 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -59.486 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -763.878274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.878274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.878274 (E_RNA) where: Base-Base interactions energy: -446.316 where: short stacking energy: -199.778 Base-Backbone interact. energy: -0.208 local terms energy: -218.354292 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -61.394 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -614.924935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.924935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.724935 (E_RNA) where: Base-Base interactions energy: -347.301 where: short stacking energy: -147.129 Base-Backbone interact. energy: 0.793 local terms energy: -171.217193 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: -97.200 (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: 367 Temperature: 1.300000 Total energy: -615.494240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.494240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.094240 (E_RNA) where: Base-Base interactions energy: -329.307 where: short stacking energy: -133.733 Base-Backbone interact. energy: -0.233 local terms energy: -190.554224 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -560.327246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.327246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.527246 (E_RNA) where: Base-Base interactions energy: -287.295 where: short stacking energy: -118.933 Base-Backbone interact. energy: -0.754 local terms energy: -171.478487 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: -100.800 (S_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: 368 Temperature: 0.900000 Total energy: -927.939404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.939404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.539404 (E_RNA) where: Base-Base interactions energy: -571.661 where: short stacking energy: -236.718 Base-Backbone interact. energy: -0.394 local terms energy: -260.484354 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -74.726 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -925.242810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.242810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.242810 (E_RNA) where: Base-Base interactions energy: -556.245 where: short stacking energy: -231.135 Base-Backbone interact. energy: -1.242 local terms energy: -268.756006 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -79.477 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -901.240832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.240832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.440832 (E_RNA) where: Base-Base interactions energy: -551.486 where: short stacking energy: -230.666 Base-Backbone interact. energy: -0.482 local terms energy: -248.473578 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -72.961 Dist. restrs. and SS energy: -100.800 (S_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: 368 Temperature: 1.050000 Total energy: -851.782807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.782807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.782807 (E_RNA) where: Base-Base interactions energy: -504.964 where: short stacking energy: -218.745 Base-Backbone interact. energy: -0.694 local terms energy: -247.124903 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -79.049 Dist. restrs. and SS energy: -99.000 (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: 368 Temperature: 1.100000 Total energy: -851.524498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.524498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.324498 (E_RNA) where: Base-Base interactions energy: -507.830 where: short stacking energy: -212.674 Base-Backbone interact. energy: -0.245 local terms energy: -246.249294 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -65.498 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -767.658850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.658850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.858850 (E_RNA) where: Base-Base interactions energy: -450.699 where: short stacking energy: -186.184 Base-Backbone interact. energy: -0.693 local terms energy: -215.466531 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -57.018 Dist. restrs. and SS energy: -100.800 (S_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: 368 Temperature: 1.200000 Total energy: -752.728919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.728919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.328919 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -187.076 Base-Backbone interact. energy: -0.435 local terms energy: -225.698917 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -63.668 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -604.270363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.270363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.470363 (E_RNA) where: Base-Base interactions energy: -334.672 where: short stacking energy: -143.004 Base-Backbone interact. energy: -0.010 local terms energy: -168.788982 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -609.804641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.804641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.804641 (E_RNA) where: Base-Base interactions energy: -318.933 where: short stacking energy: -142.481 Base-Backbone interact. energy: -0.746 local terms energy: -191.124767 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: -99.000 (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: 368 Temperature: 1.350000 Total energy: -553.650358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.650358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.250358 (E_RNA) where: Base-Base interactions energy: -295.234 where: short stacking energy: -114.093 Base-Backbone interact. energy: -1.269 local terms energy: -161.747356 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -934.372780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.372780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.372780 (E_RNA) where: Base-Base interactions energy: -577.813 where: short stacking energy: -236.751 Base-Backbone interact. energy: -0.549 local terms energy: -257.010470 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -74.308 Dist. restrs. and SS energy: -99.000 (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: 369 Temperature: 0.950000 Total energy: -904.379403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.379403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.379403 (E_RNA) where: Base-Base interactions energy: -544.251 where: short stacking energy: -237.339 Base-Backbone interact. energy: -0.165 local terms energy: -260.962738 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -79.726 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -909.031920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.031920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.231920 (E_RNA) where: Base-Base interactions energy: -563.223 where: short stacking energy: -237.057 Base-Backbone interact. energy: -0.844 local terms energy: -244.165343 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -75.523 Dist. restrs. and SS energy: -100.800 (S_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: 369 Temperature: 1.050000 Total energy: -890.261287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.261287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.261287 (E_RNA) where: Base-Base interactions energy: -534.545 where: short stacking energy: -233.166 Base-Backbone interact. energy: -0.248 local terms energy: -256.469020 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -55.713 flat angles P-C4'-P energy: -41.255 tors. eta vs tors. theta energy: -74.634 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -840.458263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.458263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.258263 (E_RNA) where: Base-Base interactions energy: -493.365 where: short stacking energy: -214.626 Base-Backbone interact. energy: 0.155 local terms energy: -250.048483 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -74.841 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -783.951663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.951663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.151663 (E_RNA) where: Base-Base interactions energy: -457.054 where: short stacking energy: -197.524 Base-Backbone interact. energy: 0.390 local terms energy: -226.487535 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -755.660172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.660172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.660172 (E_RNA) where: Base-Base interactions energy: -459.243 where: short stacking energy: -184.643 Base-Backbone interact. energy: -0.508 local terms energy: -196.909284 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -672.815503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.815503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.415503 (E_RNA) where: Base-Base interactions energy: -372.054 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.476 local terms energy: -204.885780 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: -95.400 (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: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -591.304243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.304243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.104243 (E_RNA) where: Base-Base interactions energy: -334.704 where: short stacking energy: -115.391 Base-Backbone interact. energy: 0.348 local terms energy: -159.748055 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -579.608943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.608943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.208943 (E_RNA) where: Base-Base interactions energy: -313.429 where: short stacking energy: -132.701 Base-Backbone interact. energy: -1.134 local terms energy: -169.645801 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -926.289960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.289960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.289960 (E_RNA) where: Base-Base interactions energy: -562.201 where: short stacking energy: -214.229 Base-Backbone interact. energy: -1.186 local terms energy: -263.903329 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -57.421 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -76.414 Dist. restrs. and SS energy: -99.000 (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: 370 Temperature: 0.950000 Total energy: -903.489505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.489505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.489505 (E_RNA) where: Base-Base interactions energy: -558.555 where: short stacking energy: -229.852 Base-Backbone interact. energy: -0.553 local terms energy: -245.381660 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -67.561 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -896.631970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.631970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.831970 (E_RNA) where: Base-Base interactions energy: -542.933 where: short stacking energy: -232.908 Base-Backbone interact. energy: -0.541 local terms energy: -252.358683 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -41.022 tors. eta vs tors. theta energy: -71.907 Dist. restrs. and SS energy: -100.800 (S_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: 370 Temperature: 1.050000 Total energy: -866.278798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.278798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.078798 (E_RNA) where: Base-Base interactions energy: -532.707 where: short stacking energy: -239.915 Base-Backbone interact. energy: 0.316 local terms energy: -236.688244 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -78.000 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -849.115307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.115307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.115307 (E_RNA) where: Base-Base interactions energy: -508.767 where: short stacking energy: -215.788 Base-Backbone interact. energy: -0.552 local terms energy: -240.796100 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -74.710 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -825.898272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.898272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.498272 (E_RNA) where: Base-Base interactions energy: -494.924 where: short stacking energy: -212.584 Base-Backbone interact. energy: -0.449 local terms energy: -235.125326 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -69.121 Dist. restrs. and SS energy: -95.400 (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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -702.040048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.040048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.040048 (E_RNA) where: Base-Base interactions energy: -404.119 where: short stacking energy: -175.500 Base-Backbone interact. energy: 1.785 local terms energy: -200.705709 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -748.657593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.657593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.657593 (E_RNA) where: Base-Base interactions energy: -436.906 where: short stacking energy: -179.520 Base-Backbone interact. energy: 1.578 local terms energy: -214.330433 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -62.371 Dist. restrs. and SS energy: -99.000 (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: 370 Temperature: 1.300000 Total energy: -571.559111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.559111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.159111 (E_RNA) where: Base-Base interactions energy: -292.835 where: short stacking energy: -126.389 Base-Backbone interact. energy: -0.785 local terms energy: -182.539646 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -532.432165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.432165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.632165 (E_RNA) where: Base-Base interactions energy: -277.476 where: short stacking energy: -106.408 Base-Backbone interact. energy: 1.679 local terms energy: -155.834307 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: -100.800 (S_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: 371 Temperature: 0.900000 Total energy: -934.904012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.904012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.904012 (E_RNA) where: Base-Base interactions energy: -567.004 where: short stacking energy: -226.996 Base-Backbone interact. energy: -0.121 local terms energy: -268.779093 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -58.369 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -73.185 Dist. restrs. and SS energy: -99.000 (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: 371 Temperature: 0.950000 Total energy: -914.228735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.228735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.228735 (E_RNA) where: Base-Base interactions energy: -551.238 where: short stacking energy: -244.873 Base-Backbone interact. energy: -0.221 local terms energy: -263.769899 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -78.631 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -893.015061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.015061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.215061 (E_RNA) where: Base-Base interactions energy: -543.331 where: short stacking energy: -234.547 Base-Backbone interact. energy: -0.229 local terms energy: -248.654842 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -76.783 Dist. restrs. and SS energy: -100.800 (S_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: 371 Temperature: 1.050000 Total energy: -885.065920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.065920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.265920 (E_RNA) where: Base-Base interactions energy: -527.966 where: short stacking energy: -215.439 Base-Backbone interact. energy: -0.127 local terms energy: -256.172695 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -73.410 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -851.261291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.261291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.061291 (E_RNA) where: Base-Base interactions energy: -519.114 where: short stacking energy: -207.432 Base-Backbone interact. energy: -0.092 local terms energy: -234.854899 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -66.599 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -842.445300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.445300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.645300 (E_RNA) where: Base-Base interactions energy: -502.877 where: short stacking energy: -214.881 Base-Backbone interact. energy: -0.712 local terms energy: -238.055965 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -73.609 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -714.681338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.681338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.681338 (E_RNA) where: Base-Base interactions energy: -393.971 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.294 local terms energy: -221.416084 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -733.569113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.569113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.969113 (E_RNA) where: Base-Base interactions energy: -423.154 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.682 local terms energy: -216.132939 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: -93.600 (S_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: 371 Temperature: 1.300000 Total energy: -575.351216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.351216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.951216 (E_RNA) where: Base-Base interactions energy: -301.287 where: short stacking energy: -122.554 Base-Backbone interact. energy: -1.335 local terms energy: -177.329064 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -565.960087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.960087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.560087 (E_RNA) where: Base-Base interactions energy: -311.353 where: short stacking energy: -117.247 Base-Backbone interact. energy: -1.021 local terms energy: -158.185958 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -939.213874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.213874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.413874 (E_RNA) where: Base-Base interactions energy: -554.540 where: short stacking energy: -249.431 Base-Backbone interact. energy: -0.095 local terms energy: -283.778891 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -44.887 tors. eta vs tors. theta energy: -82.532 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -910.667392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.667392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.867392 (E_RNA) where: Base-Base interactions energy: -565.756 where: short stacking energy: -249.945 Base-Backbone interact. energy: 3.263 local terms energy: -247.374445 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -76.627 Dist. restrs. and SS energy: -100.800 (S_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: 372 Temperature: 1.000000 Total energy: -891.909206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.909206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.109206 (E_RNA) where: Base-Base interactions energy: -548.460 where: short stacking energy: -229.472 Base-Backbone interact. energy: -0.111 local terms energy: -242.538022 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -75.199 Dist. restrs. and SS energy: -100.800 (S_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: 372 Temperature: 1.050000 Total energy: -874.563535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.563535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.763535 (E_RNA) where: Base-Base interactions energy: -516.857 where: short stacking energy: -228.169 Base-Backbone interact. energy: -0.257 local terms energy: -256.649843 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -73.651 Dist. restrs. and SS energy: -100.800 (S_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: 372 Temperature: 1.100000 Total energy: -857.772208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.772208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.372208 (E_RNA) where: Base-Base interactions energy: -519.389 where: short stacking energy: -233.427 Base-Backbone interact. energy: -0.501 local terms energy: -242.482506 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -79.513 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -849.569986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.569986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.569986 (E_RNA) where: Base-Base interactions energy: -504.814 where: short stacking energy: -210.007 Base-Backbone interact. energy: -1.713 local terms energy: -244.042513 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -70.968 Dist. restrs. and SS energy: -99.000 (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: 372 Temperature: 1.200000 Total energy: -701.731667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.731667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.731667 (E_RNA) where: Base-Base interactions energy: -397.738 where: short stacking energy: -158.922 Base-Backbone interact. energy: 1.036 local terms energy: -206.029452 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -652.271256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.271256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.271256 (E_RNA) where: Base-Base interactions energy: -363.094 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.328 local terms energy: -189.848802 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: -99.000 (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: 372 Temperature: 1.300000 Total energy: -583.323590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.323590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.523590 (E_RNA) where: Base-Base interactions energy: -331.876 where: short stacking energy: -122.992 Base-Backbone interact. energy: -0.492 local terms energy: -150.156364 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -550.164260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.164260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.764260 (E_RNA) where: Base-Base interactions energy: -295.402 where: short stacking energy: -118.814 Base-Backbone interact. energy: -0.293 local terms energy: -159.068295 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -932.409664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.409664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.609664 (E_RNA) where: Base-Base interactions energy: -568.101 where: short stacking energy: -249.613 Base-Backbone interact. energy: 0.297 local terms energy: -263.804965 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -81.975 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -912.219052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.219052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.019052 (E_RNA) where: Base-Base interactions energy: -555.039 where: short stacking energy: -238.561 Base-Backbone interact. energy: -1.810 local terms energy: -258.170100 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -70.851 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -911.454619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.454619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.254619 (E_RNA) where: Base-Base interactions energy: -553.744 where: short stacking energy: -243.173 Base-Backbone interact. energy: -0.039 local terms energy: -260.471807 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -80.595 Dist. restrs. and SS energy: -97.200 (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: 373 Temperature: 1.050000 Total energy: -841.469260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.469260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.469260 (E_RNA) where: Base-Base interactions energy: -508.694 where: short stacking energy: -204.043 Base-Backbone interact. energy: -0.261 local terms energy: -233.514382 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -59.329 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -855.345609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.345609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.145609 (E_RNA) where: Base-Base interactions energy: -507.483 where: short stacking energy: -209.521 Base-Backbone interact. energy: -0.059 local terms energy: -250.603586 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -73.906 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -820.291443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.291443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.691443 (E_RNA) where: Base-Base interactions energy: -487.176 where: short stacking energy: -209.607 Base-Backbone interact. energy: -0.064 local terms energy: -239.452105 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -66.259 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -682.758769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.758769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.358769 (E_RNA) where: Base-Base interactions energy: -393.912 where: short stacking energy: -156.251 Base-Backbone interact. energy: 0.192 local terms energy: -193.637976 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -625.710003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.710003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.310003 (E_RNA) where: Base-Base interactions energy: -344.434 where: short stacking energy: -144.415 Base-Backbone interact. energy: -0.097 local terms energy: -185.778687 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: -95.400 (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: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -594.213866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.213866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.413866 (E_RNA) where: Base-Base interactions energy: -306.945 where: short stacking energy: -126.698 Base-Backbone interact. energy: -0.476 local terms energy: -194.992666 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -588.775440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.775440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.375440 (E_RNA) where: Base-Base interactions energy: -314.504 where: short stacking energy: -123.111 Base-Backbone interact. energy: -0.669 local terms energy: -178.202089 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -937.462710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.462710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.662710 (E_RNA) where: Base-Base interactions energy: -557.530 where: short stacking energy: -236.425 Base-Backbone interact. energy: 0.149 local terms energy: -279.281555 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -71.713 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -911.767784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.767784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.767784 (E_RNA) where: Base-Base interactions energy: -557.329 where: short stacking energy: -244.457 Base-Backbone interact. energy: 0.412 local terms energy: -255.851072 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -79.272 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -896.039444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.039444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.039444 (E_RNA) where: Base-Base interactions energy: -557.671 where: short stacking energy: -231.285 Base-Backbone interact. energy: -0.118 local terms energy: -239.250700 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -72.483 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -882.296236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.296236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.496236 (E_RNA) where: Base-Base interactions energy: -536.272 where: short stacking energy: -230.069 Base-Backbone interact. energy: -0.914 local terms energy: -244.310330 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -69.363 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -860.391985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.391985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.191985 (E_RNA) where: Base-Base interactions energy: -519.259 where: short stacking energy: -232.078 Base-Backbone interact. energy: 1.085 local terms energy: -245.017970 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -71.741 Dist. restrs. and SS energy: -97.200 (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: 374 Temperature: 1.150000 Total energy: -822.292355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.292355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.492355 (E_RNA) where: Base-Base interactions energy: -485.181 where: short stacking energy: -198.314 Base-Backbone interact. energy: -1.112 local terms energy: -235.198819 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -63.324 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -711.082289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.082289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.882289 (E_RNA) where: Base-Base interactions energy: -417.773 where: short stacking energy: -174.960 Base-Backbone interact. energy: 1.346 local terms energy: -197.455540 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -660.863701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.863701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.663701 (E_RNA) where: Base-Base interactions energy: -367.432 where: short stacking energy: -151.814 Base-Backbone interact. energy: -1.367 local terms energy: -194.864696 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -606.779206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.779206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.779206 (E_RNA) where: Base-Base interactions energy: -348.378 where: short stacking energy: -159.399 Base-Backbone interact. energy: -1.788 local terms energy: -157.613386 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -602.836954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.836954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.836954 (E_RNA) where: Base-Base interactions energy: -335.586 where: short stacking energy: -143.561 Base-Backbone interact. energy: 0.220 local terms energy: -168.471041 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -936.549178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.549178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.549178 (E_RNA) where: Base-Base interactions energy: -568.080 where: short stacking energy: -233.718 Base-Backbone interact. energy: -0.963 local terms energy: -268.505991 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -75.232 Dist. restrs. and SS energy: -99.000 (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: 375 Temperature: 0.950000 Total energy: -905.532699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.532699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.732699 (E_RNA) where: Base-Base interactions energy: -538.602 where: short stacking energy: -227.445 Base-Backbone interact. energy: -0.027 local terms energy: -266.103476 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -78.671 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -893.238337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.238337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.238337 (E_RNA) where: Base-Base interactions energy: -538.920 where: short stacking energy: -230.719 Base-Backbone interact. energy: -0.855 local terms energy: -254.464069 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -879.251128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.251128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.251128 (E_RNA) where: Base-Base interactions energy: -520.894 where: short stacking energy: -222.179 Base-Backbone interact. energy: -0.872 local terms energy: -258.485006 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -80.283 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -840.774041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.774041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.774041 (E_RNA) where: Base-Base interactions energy: -501.219 where: short stacking energy: -217.630 Base-Backbone interact. energy: -0.458 local terms energy: -240.096702 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -72.197 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -828.003240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.003240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.203240 (E_RNA) where: Base-Base interactions energy: -500.632 where: short stacking energy: -209.103 Base-Backbone interact. energy: 3.166 local terms energy: -229.737374 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -65.242 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -714.093662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.093662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.093662 (E_RNA) where: Base-Base interactions energy: -407.106 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.979 local terms energy: -207.008110 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: -99.000 (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: 375 Temperature: 1.250000 Total energy: -690.018547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.018547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.218547 (E_RNA) where: Base-Base interactions energy: -385.442 where: short stacking energy: -166.690 Base-Backbone interact. energy: 1.750 local terms energy: -205.526179 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -53.609 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -619.425337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.425337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.625337 (E_RNA) where: Base-Base interactions energy: -352.560 where: short stacking energy: -141.258 Base-Backbone interact. energy: 5.458 local terms energy: -171.522653 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -566.644576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.644576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.444576 (E_RNA) where: Base-Base interactions energy: -303.556 where: short stacking energy: -123.083 Base-Backbone interact. energy: -0.463 local terms energy: -165.425305 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -17.833 Dist. restrs. and SS energy: -97.200 (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: 376 Temperature: 0.900000 Total energy: -941.597502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.597502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.797502 (E_RNA) where: Base-Base interactions energy: -562.588 where: short stacking energy: -245.784 Base-Backbone interact. energy: -1.151 local terms energy: -277.058650 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -84.917 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -919.294170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.294170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.294170 (E_RNA) where: Base-Base interactions energy: -556.687 where: short stacking energy: -230.382 Base-Backbone interact. energy: 0.408 local terms energy: -264.014920 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -78.390 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -898.833616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.833616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.833616 (E_RNA) where: Base-Base interactions energy: -538.881 where: short stacking energy: -233.465 Base-Backbone interact. energy: -0.244 local terms energy: -260.708459 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -81.943 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -899.768023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.768023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.568023 (E_RNA) where: Base-Base interactions energy: -534.408 where: short stacking energy: -225.346 Base-Backbone interact. energy: -0.897 local terms energy: -267.262795 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -74.988 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -810.340719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.340719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.140719 (E_RNA) where: Base-Base interactions energy: -481.662 where: short stacking energy: -195.810 Base-Backbone interact. energy: -0.303 local terms energy: -231.175218 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -56.770 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -831.782493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.782493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.782493 (E_RNA) where: Base-Base interactions energy: -503.220 where: short stacking energy: -225.372 Base-Backbone interact. energy: 3.437 local terms energy: -232.998897 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -73.234 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -771.178354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.178354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.378354 (E_RNA) where: Base-Base interactions energy: -455.099 where: short stacking energy: -186.663 Base-Backbone interact. energy: -0.454 local terms energy: -214.825800 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -723.375459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.375459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.175459 (E_RNA) where: Base-Base interactions energy: -421.590 where: short stacking energy: -185.377 Base-Backbone interact. energy: 1.078 local terms energy: -205.663227 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -58.172 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -625.865381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.865381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.665381 (E_RNA) where: Base-Base interactions energy: -350.894 where: short stacking energy: -140.417 Base-Backbone interact. energy: -0.617 local terms energy: -177.154201 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -598.409259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.409259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.609259 (E_RNA) where: Base-Base interactions energy: -324.131 where: short stacking energy: -128.965 Base-Backbone interact. energy: -1.293 local terms energy: -181.185564 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -938.715597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.715597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.915597 (E_RNA) where: Base-Base interactions energy: -571.356 where: short stacking energy: -232.549 Base-Backbone interact. energy: -0.319 local terms energy: -266.240287 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -57.015 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -72.685 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -920.728456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.728456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.728456 (E_RNA) where: Base-Base interactions energy: -570.572 where: short stacking energy: -236.697 Base-Backbone interact. energy: -0.339 local terms energy: -250.816573 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -76.286 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -881.260466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.260466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.460466 (E_RNA) where: Base-Base interactions energy: -524.465 where: short stacking energy: -227.033 Base-Backbone interact. energy: -0.133 local terms energy: -255.862352 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -69.282 Dist. restrs. and SS energy: -100.800 (S_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: -889.997991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.997991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.197991 (E_RNA) where: Base-Base interactions energy: -531.259 where: short stacking energy: -228.413 Base-Backbone interact. energy: -0.367 local terms energy: -257.572525 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -78.907 Dist. restrs. and SS energy: -100.800 (S_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: 377 Temperature: 1.100000 Total energy: -835.606278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.606278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.606278 (E_RNA) where: Base-Base interactions energy: -496.751 where: short stacking energy: -212.939 Base-Backbone interact. energy: 0.873 local terms energy: -240.728760 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -78.170 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -836.378225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.378225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.778225 (E_RNA) where: Base-Base interactions energy: -510.310 where: short stacking energy: -221.426 Base-Backbone interact. energy: -0.589 local terms energy: -231.879135 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -70.343 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -791.468453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.468453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.268453 (E_RNA) where: Base-Base interactions energy: -469.574 where: short stacking energy: -185.348 Base-Backbone interact. energy: -0.792 local terms energy: -223.902958 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -60.569 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -714.849707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.849707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.049707 (E_RNA) where: Base-Base interactions energy: -417.277 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.766 local terms energy: -196.007578 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -609.489527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.489527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.689527 (E_RNA) where: Base-Base interactions energy: -317.113 where: short stacking energy: -141.153 Base-Backbone interact. energy: 0.528 local terms energy: -192.104817 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -572.811328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.811328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.811328 (E_RNA) where: Base-Base interactions energy: -323.033 where: short stacking energy: -131.407 Base-Backbone interact. energy: 0.704 local terms energy: -151.482345 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: -99.000 (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: 378 Temperature: 0.900000 Total energy: -939.460488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.460488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.660488 (E_RNA) where: Base-Base interactions energy: -568.447 where: short stacking energy: -244.459 Base-Backbone interact. energy: -0.805 local terms energy: -269.408852 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -85.087 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -928.608895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.608895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.808895 (E_RNA) where: Base-Base interactions energy: -567.206 where: short stacking energy: -229.274 Base-Backbone interact. energy: 0.345 local terms energy: -260.947450 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -77.955 Dist. restrs. and SS energy: -100.800 (S_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: 378 Temperature: 1.000000 Total energy: -903.828921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.828921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.028921 (E_RNA) where: Base-Base interactions energy: -541.382 where: short stacking energy: -235.064 Base-Backbone interact. energy: -0.150 local terms energy: -261.497829 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -60.208 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -77.432 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -881.129302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.129302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.129302 (E_RNA) where: Base-Base interactions energy: -517.008 where: short stacking energy: -224.132 Base-Backbone interact. energy: -0.257 local terms energy: -264.865229 where: bonds (distance) C4'-P energy: -52.953 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -72.411 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -820.838206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.838206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.638206 (E_RNA) where: Base-Base interactions energy: -486.639 where: short stacking energy: -206.245 Base-Backbone interact. energy: -2.505 local terms energy: -234.494186 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: -97.200 (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: 378 Temperature: 1.150000 Total energy: -816.097636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.097636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.097636 (E_RNA) where: Base-Base interactions energy: -487.206 where: short stacking energy: -210.765 Base-Backbone interact. energy: -0.002 local terms energy: -229.889775 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -64.556 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -761.337943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.337943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.537943 (E_RNA) where: Base-Base interactions energy: -450.506 where: short stacking energy: -196.955 Base-Backbone interact. energy: -0.807 local terms energy: -209.224652 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -56.411 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -733.091596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.091596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.091596 (E_RNA) where: Base-Base interactions energy: -435.879 where: short stacking energy: -180.900 Base-Backbone interact. energy: -1.043 local terms energy: -197.169926 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -55.398 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -607.020703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.020703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.220703 (E_RNA) where: Base-Base interactions energy: -326.459 where: short stacking energy: -139.530 Base-Backbone interact. energy: -1.206 local terms energy: -187.555210 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -578.035703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.035703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.235703 (E_RNA) where: Base-Base interactions energy: -317.474 where: short stacking energy: -138.996 Base-Backbone interact. energy: 0.653 local terms energy: -160.414795 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: -100.800 (S_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: 379 Temperature: 0.900000 Total energy: -930.219648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.219648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.219648 (E_RNA) where: Base-Base interactions energy: -549.722 where: short stacking energy: -237.260 Base-Backbone interact. energy: -0.308 local terms energy: -281.189919 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -79.397 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -915.063163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.063163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.063163 (E_RNA) where: Base-Base interactions energy: -558.928 where: short stacking energy: -237.701 Base-Backbone interact. energy: 2.200 local terms energy: -259.335173 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -79.893 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -930.572461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.572461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.572461 (E_RNA) where: Base-Base interactions energy: -565.396 where: short stacking energy: -235.414 Base-Backbone interact. energy: -2.471 local terms energy: -263.704693 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -78.611 Dist. restrs. and SS energy: -99.000 (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: 379 Temperature: 1.050000 Total energy: -885.362146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.362146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.962146 (E_RNA) where: Base-Base interactions energy: -551.003 where: short stacking energy: -224.700 Base-Backbone interact. energy: -0.258 local terms energy: -238.700893 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -75.373 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -862.840293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.840293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.440293 (E_RNA) where: Base-Base interactions energy: -534.572 where: short stacking energy: -238.563 Base-Backbone interact. energy: -0.316 local terms energy: -232.552840 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -67.218 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -825.694661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.694661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.694661 (E_RNA) where: Base-Base interactions energy: -516.967 where: short stacking energy: -197.288 Base-Backbone interact. energy: -0.029 local terms energy: -209.698391 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -60.367 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -774.224840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.224840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.424840 (E_RNA) where: Base-Base interactions energy: -464.569 where: short stacking energy: -187.471 Base-Backbone interact. energy: -1.003 local terms energy: -207.852352 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -59.751 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -739.034230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.034230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.234230 (E_RNA) where: Base-Base interactions energy: -442.257 where: short stacking energy: -181.065 Base-Backbone interact. energy: 0.271 local terms energy: -196.248965 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -594.497331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.497331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.297331 (E_RNA) where: Base-Base interactions energy: -326.561 where: short stacking energy: -146.336 Base-Backbone interact. energy: -0.463 local terms energy: -170.272680 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -577.647973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.647973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.447973 (E_RNA) where: Base-Base interactions energy: -319.363 where: short stacking energy: -117.124 Base-Backbone interact. energy: -1.670 local terms energy: -159.414972 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -942.200110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.200110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.400110 (E_RNA) where: Base-Base interactions energy: -562.549 where: short stacking energy: -250.742 Base-Backbone interact. energy: -1.827 local terms energy: -277.024153 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -87.379 Dist. restrs. and SS energy: -100.800 (S_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: -929.573930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.573930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.573930 (E_RNA) where: Base-Base interactions energy: -560.594 where: short stacking energy: -233.206 Base-Backbone interact. energy: -1.536 local terms energy: -268.444201 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -81.147 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -899.585429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.585429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.585429 (E_RNA) where: Base-Base interactions energy: -540.744 where: short stacking energy: -223.726 Base-Backbone interact. energy: -0.423 local terms energy: -259.418168 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -75.292 Dist. restrs. and SS energy: -99.000 (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: 380 Temperature: 1.050000 Total energy: -887.403405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.403405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.603405 (E_RNA) where: Base-Base interactions energy: -535.051 where: short stacking energy: -231.142 Base-Backbone interact. energy: -0.597 local terms energy: -250.955181 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -75.506 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -857.075233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.075233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.275233 (E_RNA) where: Base-Base interactions energy: -509.479 where: short stacking energy: -215.183 Base-Backbone interact. energy: -0.503 local terms energy: -246.292893 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -73.690 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -823.510254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.510254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.710254 (E_RNA) where: Base-Base interactions energy: -513.504 where: short stacking energy: -209.815 Base-Backbone interact. energy: -0.308 local terms energy: -208.897894 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -57.914 Dist. restrs. and SS energy: -100.800 (S_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: 380 Temperature: 1.200000 Total energy: -762.875491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.875491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.875491 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -185.382 Base-Backbone interact. energy: -2.016 local terms energy: -228.751933 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -739.565753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.565753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.765753 (E_RNA) where: Base-Base interactions energy: -439.372 where: short stacking energy: -169.298 Base-Backbone interact. energy: -1.109 local terms energy: -198.284813 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -54.121 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -616.210664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.210664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.210664 (E_RNA) where: Base-Base interactions energy: -348.528 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.879 local terms energy: -167.803208 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -588.462484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.462484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.262484 (E_RNA) where: Base-Base interactions energy: -323.689 where: short stacking energy: -134.958 Base-Backbone interact. energy: 1.290 local terms energy: -168.863776 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -947.170338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.170338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.370338 (E_RNA) where: Base-Base interactions energy: -565.608 where: short stacking energy: -244.058 Base-Backbone interact. energy: -1.292 local terms energy: -279.470701 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -83.130 Dist. restrs. and SS energy: -100.800 (S_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: 381 Temperature: 0.950000 Total energy: -923.682557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.682557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.682557 (E_RNA) where: Base-Base interactions energy: -552.491 where: short stacking energy: -233.080 Base-Backbone interact. energy: 0.775 local terms energy: -272.965859 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -82.498 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -908.104597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.104597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.304597 (E_RNA) where: Base-Base interactions energy: -553.677 where: short stacking energy: -231.294 Base-Backbone interact. energy: -0.484 local terms energy: -253.143422 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -78.015 Dist. restrs. and SS energy: -100.800 (S_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: 381 Temperature: 1.050000 Total energy: -859.354132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.354132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.554132 (E_RNA) where: Base-Base interactions energy: -522.510 where: short stacking energy: -214.545 Base-Backbone interact. energy: -0.694 local terms energy: -235.350012 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -66.985 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -869.718412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.718412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.918412 (E_RNA) where: Base-Base interactions energy: -518.043 where: short stacking energy: -228.936 Base-Backbone interact. energy: 2.325 local terms energy: -253.200791 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -84.456 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -814.915822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.915822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.715822 (E_RNA) where: Base-Base interactions energy: -487.195 where: short stacking energy: -218.611 Base-Backbone interact. energy: -0.865 local terms energy: -229.656437 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -69.516 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -778.006626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.006626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.206626 (E_RNA) where: Base-Base interactions energy: -457.038 where: short stacking energy: -192.283 Base-Backbone interact. energy: -0.042 local terms energy: -220.126847 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -61.584 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -734.661665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.661665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.661665 (E_RNA) where: Base-Base interactions energy: -441.284 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.331 local terms energy: -194.046763 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: -99.000 (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: 381 Temperature: 1.300000 Total energy: -637.535410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.535410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.335410 (E_RNA) where: Base-Base interactions energy: -348.694 where: short stacking energy: -147.431 Base-Backbone interact. energy: 1.709 local terms energy: -193.349883 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -585.238005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.238005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.038005 (E_RNA) where: Base-Base interactions energy: -300.589 where: short stacking energy: -117.852 Base-Backbone interact. energy: 0.363 local terms energy: -187.811975 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -937.154144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.154144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.354144 (E_RNA) where: Base-Base interactions energy: -560.182 where: short stacking energy: -237.658 Base-Backbone interact. energy: 0.125 local terms energy: -276.297208 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -83.004 Dist. restrs. and SS energy: -100.800 (S_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: 382 Temperature: 0.950000 Total energy: -932.548050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.548050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.748050 (E_RNA) where: Base-Base interactions energy: -564.431 where: short stacking energy: -245.203 Base-Backbone interact. energy: -1.441 local terms energy: -265.875854 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -79.345 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -889.573303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.573303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.773303 (E_RNA) where: Base-Base interactions energy: -530.489 where: short stacking energy: -224.118 Base-Backbone interact. energy: -0.610 local terms energy: -257.674541 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -41.577 tors. eta vs tors. theta energy: -76.712 Dist. restrs. and SS energy: -100.800 (S_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: 382 Temperature: 1.050000 Total energy: -891.333502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.333502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.533502 (E_RNA) where: Base-Base interactions energy: -541.990 where: short stacking energy: -248.110 Base-Backbone interact. energy: -0.147 local terms energy: -248.396704 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -82.195 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -854.934379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.934379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.934379 (E_RNA) where: Base-Base interactions energy: -500.895 where: short stacking energy: -218.965 Base-Backbone interact. energy: -0.688 local terms energy: -254.351863 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -68.043 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -792.785225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.785225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.785225 (E_RNA) where: Base-Base interactions energy: -478.937 where: short stacking energy: -198.577 Base-Backbone interact. energy: -1.481 local terms energy: -213.366893 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -60.978 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -777.189450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.189450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.989450 (E_RNA) where: Base-Base interactions energy: -456.857 where: short stacking energy: -190.788 Base-Backbone interact. energy: -1.021 local terms energy: -222.111231 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -758.760082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.760082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.760082 (E_RNA) where: Base-Base interactions energy: -451.994 where: short stacking energy: -185.761 Base-Backbone interact. energy: -0.171 local terms energy: -207.594307 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -61.068 Dist. restrs. and SS energy: -99.000 (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: 382 Temperature: 1.300000 Total energy: -594.460765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.460765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.660765 (E_RNA) where: Base-Base interactions energy: -325.745 where: short stacking energy: -133.911 Base-Backbone interact. energy: 1.034 local terms energy: -168.949503 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -571.601155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.601155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.601155 (E_RNA) where: Base-Base interactions energy: -304.416 where: short stacking energy: -121.766 Base-Backbone interact. energy: -1.154 local terms energy: -167.030558 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -946.211031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.211031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.411031 (E_RNA) where: Base-Base interactions energy: -567.163 where: short stacking energy: -237.502 Base-Backbone interact. energy: -0.444 local terms energy: -277.803206 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -84.685 Dist. restrs. and SS energy: -100.800 (S_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: 383 Temperature: 0.950000 Total energy: -901.326586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.326586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.526586 (E_RNA) where: Base-Base interactions energy: -557.990 where: short stacking energy: -236.586 Base-Backbone interact. energy: -1.761 local terms energy: -240.776256 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -79.493 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -884.341772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.341772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.341772 (E_RNA) where: Base-Base interactions energy: -532.286 where: short stacking energy: -234.146 Base-Backbone interact. energy: -0.183 local terms energy: -252.873502 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -74.017 Dist. restrs. and SS energy: -99.000 (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: 383 Temperature: 1.050000 Total energy: -886.348672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.348672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.348672 (E_RNA) where: Base-Base interactions energy: -546.584 where: short stacking energy: -238.915 Base-Backbone interact. energy: -0.840 local terms energy: -239.925234 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -73.341 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -869.883213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.883213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.083213 (E_RNA) where: Base-Base interactions energy: -511.653 where: short stacking energy: -230.314 Base-Backbone interact. energy: 0.926 local terms energy: -258.356301 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -81.287 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -817.534855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.534855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.534855 (E_RNA) where: Base-Base interactions energy: -489.400 where: short stacking energy: -212.789 Base-Backbone interact. energy: -0.318 local terms energy: -228.817398 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -74.829 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -791.045173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.045173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.045173 (E_RNA) where: Base-Base interactions energy: -478.169 where: short stacking energy: -204.018 Base-Backbone interact. energy: 0.309 local terms energy: -214.184924 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -63.485 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -789.868607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.868607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.068607 (E_RNA) where: Base-Base interactions energy: -476.309 where: short stacking energy: -195.866 Base-Backbone interact. energy: -0.382 local terms energy: -212.378452 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -59.058 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -594.816674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.816674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.816674 (E_RNA) where: Base-Base interactions energy: -305.972 where: short stacking energy: -139.458 Base-Backbone interact. energy: -0.376 local terms energy: -189.468575 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -595.256703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.256703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.056703 (E_RNA) where: Base-Base interactions energy: -327.341 where: short stacking energy: -145.586 Base-Backbone interact. energy: 2.502 local terms energy: -173.217737 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -933.922655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.922655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.122655 (E_RNA) where: Base-Base interactions energy: -559.399 where: short stacking energy: -245.344 Base-Backbone interact. energy: -0.237 local terms energy: -273.487498 where: bonds (distance) C4'-P energy: -56.782 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -78.933 Dist. restrs. and SS energy: -100.800 (S_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: 384 Temperature: 0.950000 Total energy: -914.158214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.158214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.158214 (E_RNA) where: Base-Base interactions energy: -553.304 where: short stacking energy: -233.547 Base-Backbone interact. energy: -0.516 local terms energy: -261.338246 where: bonds (distance) C4'-P energy: -52.987 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -75.369 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -884.697005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.697005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.897005 (E_RNA) where: Base-Base interactions energy: -531.536 where: short stacking energy: -239.705 Base-Backbone interact. energy: 1.347 local terms energy: -253.707775 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -67.108 Dist. restrs. and SS energy: -100.800 (S_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: -867.328518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.328518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.528518 (E_RNA) where: Base-Base interactions energy: -520.842 where: short stacking energy: -209.111 Base-Backbone interact. energy: -0.365 local terms energy: -245.321490 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -64.588 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -855.697763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.697763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.897763 (E_RNA) where: Base-Base interactions energy: -502.615 where: short stacking energy: -214.602 Base-Backbone interact. energy: -1.178 local terms energy: -251.104371 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -42.444 tors. eta vs tors. theta energy: -71.768 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -823.295425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.295425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.495425 (E_RNA) where: Base-Base interactions energy: -481.693 where: short stacking energy: -207.955 Base-Backbone interact. energy: 0.182 local terms energy: -240.984071 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -70.784 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -811.549011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.549011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.149011 (E_RNA) where: Base-Base interactions energy: -468.856 where: short stacking energy: -194.757 Base-Backbone interact. energy: -2.999 local terms energy: -244.294099 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -68.585 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -708.447078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.447078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.247078 (E_RNA) where: Base-Base interactions energy: -401.015 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.725 local terms energy: -209.507064 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: -97.200 (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: 384 Temperature: 1.300000 Total energy: -611.802557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.802557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.002557 (E_RNA) where: Base-Base interactions energy: -337.937 where: short stacking energy: -142.397 Base-Backbone interact. energy: 4.122 local terms energy: -177.186609 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -564.074784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.074784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.874784 (E_RNA) where: Base-Base interactions energy: -303.879 where: short stacking energy: -128.640 Base-Backbone interact. energy: 1.136 local terms energy: -164.132074 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -943.686954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.686954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.686954 (E_RNA) where: Base-Base interactions energy: -572.038 where: short stacking energy: -250.462 Base-Backbone interact. energy: -0.191 local terms energy: -272.457382 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -79.604 Dist. restrs. and SS energy: -99.000 (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: 385 Temperature: 0.950000 Total energy: -917.344724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.344724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.344724 (E_RNA) where: Base-Base interactions energy: -544.939 where: short stacking energy: -241.452 Base-Backbone interact. energy: -1.280 local terms energy: -272.125679 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -78.676 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -887.000465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.000465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.200465 (E_RNA) where: Base-Base interactions energy: -555.995 where: short stacking energy: -229.958 Base-Backbone interact. energy: -0.710 local terms energy: -229.495499 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -68.511 Dist. restrs. and SS energy: -100.800 (S_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: 385 Temperature: 1.050000 Total energy: -830.210644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.210644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.410644 (E_RNA) where: Base-Base interactions energy: -493.503 where: short stacking energy: -211.445 Base-Backbone interact. energy: 0.377 local terms energy: -236.284933 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -66.556 Dist. restrs. and SS energy: -100.800 (S_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: -839.487962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.487962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.287962 (E_RNA) where: Base-Base interactions energy: -492.425 where: short stacking energy: -210.420 Base-Backbone interact. energy: -0.910 local terms energy: -248.953876 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -70.221 Dist. restrs. and SS energy: -97.200 (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: 385 Temperature: 1.150000 Total energy: -811.046838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.046838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.246838 (E_RNA) where: Base-Base interactions energy: -489.795 where: short stacking energy: -214.578 Base-Backbone interact. energy: 1.534 local terms energy: -221.985557 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -65.587 Dist. restrs. and SS energy: -100.800 (S_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: 385 Temperature: 1.200000 Total energy: -801.169346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.169346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.169346 (E_RNA) where: Base-Base interactions energy: -480.752 where: short stacking energy: -188.811 Base-Backbone interact. energy: -0.303 local terms energy: -221.113374 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -61.959 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -650.323485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.323485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.123485 (E_RNA) where: Base-Base interactions energy: -348.070 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.730 local terms energy: -204.323425 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -669.310398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.310398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.510398 (E_RNA) where: Base-Base interactions energy: -389.357 where: short stacking energy: -152.613 Base-Backbone interact. energy: -0.336 local terms energy: -178.817225 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -564.264826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.264826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.864826 (E_RNA) where: Base-Base interactions energy: -313.568 where: short stacking energy: -117.681 Base-Backbone interact. energy: -1.377 local terms energy: -153.920020 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -938.973501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.973501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.173501 (E_RNA) where: Base-Base interactions energy: -564.201 where: short stacking energy: -241.258 Base-Backbone interact. energy: 1.100 local terms energy: -275.072414 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -81.471 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -914.917111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.917111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.117111 (E_RNA) where: Base-Base interactions energy: -559.206 where: short stacking energy: -225.216 Base-Backbone interact. energy: -2.300 local terms energy: -252.610956 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -74.747 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -852.728345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.728345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.528345 (E_RNA) where: Base-Base interactions energy: -508.551 where: short stacking energy: -232.581 Base-Backbone interact. energy: -0.150 local terms energy: -246.826982 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -78.131 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -882.283635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.283635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.283635 (E_RNA) where: Base-Base interactions energy: -528.202 where: short stacking energy: -227.969 Base-Backbone interact. energy: -0.158 local terms energy: -254.922765 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -54.902 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -73.474 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -811.835679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.835679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.835679 (E_RNA) where: Base-Base interactions energy: -495.134 where: short stacking energy: -196.220 Base-Backbone interact. energy: -0.263 local terms energy: -217.438729 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -62.088 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -844.709958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.709958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.909958 (E_RNA) where: Base-Base interactions energy: -497.696 where: short stacking energy: -200.542 Base-Backbone interact. energy: 0.891 local terms energy: -247.104781 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -71.415 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -769.849706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.849706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.649706 (E_RNA) where: Base-Base interactions energy: -461.587 where: short stacking energy: -178.941 Base-Backbone interact. energy: 2.219 local terms energy: -213.282024 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -664.682536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.682536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.082536 (E_RNA) where: Base-Base interactions energy: -371.025 where: short stacking energy: -161.012 Base-Backbone interact. energy: -1.086 local terms energy: -198.972084 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -701.482320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.482320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.482320 (E_RNA) where: Base-Base interactions energy: -422.890 where: short stacking energy: -163.032 Base-Backbone interact. energy: 0.474 local terms energy: -180.066674 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -553.363351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.363351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.963351 (E_RNA) where: Base-Base interactions energy: -291.327 where: short stacking energy: -121.478 Base-Backbone interact. energy: -0.571 local terms energy: -166.064870 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -926.273576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.273576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.873576 (E_RNA) where: Base-Base interactions energy: -560.810 where: short stacking energy: -246.046 Base-Backbone interact. energy: -0.178 local terms energy: -269.885441 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -78.355 Dist. restrs. and SS energy: -95.400 (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: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -912.172409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.172409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.372409 (E_RNA) where: Base-Base interactions energy: -555.804 where: short stacking energy: -236.571 Base-Backbone interact. energy: -0.020 local terms energy: -255.548449 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -78.138 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -847.236762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.236762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.436762 (E_RNA) where: Base-Base interactions energy: -487.505 where: short stacking energy: -212.492 Base-Backbone interact. energy: -0.645 local terms energy: -258.286725 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -76.048 Dist. restrs. and SS energy: -100.800 (S_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: 387 Temperature: 1.050000 Total energy: -855.372134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.372134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.572134 (E_RNA) where: Base-Base interactions energy: -509.251 where: short stacking energy: -222.115 Base-Backbone interact. energy: -0.642 local terms energy: -244.679298 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -72.687 Dist. restrs. and SS energy: -100.800 (S_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: -834.425239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.425239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.625239 (E_RNA) where: Base-Base interactions energy: -497.002 where: short stacking energy: -222.198 Base-Backbone interact. energy: -0.039 local terms energy: -236.583796 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -65.203 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -829.444091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.444091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.644091 (E_RNA) where: Base-Base interactions energy: -500.482 where: short stacking energy: -207.933 Base-Backbone interact. energy: 2.461 local terms energy: -230.622705 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -65.046 Dist. restrs. and SS energy: -100.800 (S_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: 387 Temperature: 1.200000 Total energy: -769.476877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.476877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.676877 (E_RNA) where: Base-Base interactions energy: -460.343 where: short stacking energy: -195.668 Base-Backbone interact. energy: -0.910 local terms energy: -207.423922 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -57.509 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -727.187549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.187549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.987549 (E_RNA) where: Base-Base interactions energy: -431.184 where: short stacking energy: -175.416 Base-Backbone interact. energy: -1.077 local terms energy: -197.726311 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -53.385 Dist. restrs. and SS energy: -97.200 (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: 387 Temperature: 1.300000 Total energy: -631.360399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.360399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.560399 (E_RNA) where: Base-Base interactions energy: -357.177 where: short stacking energy: -155.950 Base-Backbone interact. energy: -1.209 local terms energy: -172.174184 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -576.675966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.675966 (E_RNA) where: Base-Base interactions energy: -321.092 where: short stacking energy: -134.208 Base-Backbone interact. energy: -1.370 local terms energy: -155.214337 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -923.851565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.851565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.051565 (E_RNA) where: Base-Base interactions energy: -559.263 where: short stacking energy: -243.160 Base-Backbone interact. energy: 1.141 local terms energy: -264.929078 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -56.507 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -73.660 Dist. restrs. and SS energy: -100.800 (S_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: 388 Temperature: 0.950000 Total energy: -921.213622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.213622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.413622 (E_RNA) where: Base-Base interactions energy: -557.503 where: short stacking energy: -233.448 Base-Backbone interact. energy: 0.053 local terms energy: -262.963779 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -77.695 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -863.592159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.592159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.792159 (E_RNA) where: Base-Base interactions energy: -517.074 where: short stacking energy: -212.139 Base-Backbone interact. energy: 0.448 local terms energy: -246.166179 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -70.865 Dist. restrs. and SS energy: -100.800 (S_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: 388 Temperature: 1.050000 Total energy: -861.444257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.444257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.644257 (E_RNA) where: Base-Base interactions energy: -511.394 where: short stacking energy: -221.134 Base-Backbone interact. energy: 0.477 local terms energy: -249.727037 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -71.358 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -858.083751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.083751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.083751 (E_RNA) where: Base-Base interactions energy: -514.273 where: short stacking energy: -213.322 Base-Backbone interact. energy: -0.025 local terms energy: -244.786007 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: -99.000 (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: 388 Temperature: 1.150000 Total energy: -848.221593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.221593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.221593 (E_RNA) where: Base-Base interactions energy: -507.804 where: short stacking energy: -227.532 Base-Backbone interact. energy: 0.906 local terms energy: -242.323546 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -75.820 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -759.698453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.698453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.698453 (E_RNA) where: Base-Base interactions energy: -449.910 where: short stacking energy: -183.713 Base-Backbone interact. energy: 0.339 local terms energy: -211.126965 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -704.893724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.893724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.693724 (E_RNA) where: Base-Base interactions energy: -406.465 where: short stacking energy: -172.965 Base-Backbone interact. energy: 0.071 local terms energy: -201.299314 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -604.829825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.829825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.029825 (E_RNA) where: Base-Base interactions energy: -313.799 where: short stacking energy: -128.447 Base-Backbone interact. energy: -2.075 local terms energy: -188.155721 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -595.070907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.070907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.870907 (E_RNA) where: Base-Base interactions energy: -321.491 where: short stacking energy: -145.375 Base-Backbone interact. energy: -1.265 local terms energy: -175.114832 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -949.074358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.074358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.074358 (E_RNA) where: Base-Base interactions energy: -586.938 where: short stacking energy: -251.711 Base-Backbone interact. energy: -0.280 local terms energy: -262.856251 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -82.054 Dist. restrs. and SS energy: -99.000 (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: 389 Temperature: 0.950000 Total energy: -919.717347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.717347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.717347 (E_RNA) where: Base-Base interactions energy: -555.681 where: short stacking energy: -246.015 Base-Backbone interact. energy: -0.410 local terms energy: -264.626787 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -80.526 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -906.209610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.209610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.409610 (E_RNA) where: Base-Base interactions energy: -545.342 where: short stacking energy: -237.661 Base-Backbone interact. energy: 0.764 local terms energy: -260.830829 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -76.401 Dist. restrs. and SS energy: -100.800 (S_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: 389 Temperature: 1.050000 Total energy: -868.433032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.433032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.433032 (E_RNA) where: Base-Base interactions energy: -529.521 where: short stacking energy: -225.835 Base-Backbone interact. energy: -0.115 local terms energy: -239.797428 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -77.313 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -839.722121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.722121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.722121 (E_RNA) where: Base-Base interactions energy: -489.168 where: short stacking energy: -206.196 Base-Backbone interact. energy: -0.741 local terms energy: -250.812597 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -70.013 Dist. restrs. and SS energy: -99.000 (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: 389 Temperature: 1.150000 Total energy: -824.730650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.730650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.930650 (E_RNA) where: Base-Base interactions energy: -502.757 where: short stacking energy: -201.518 Base-Backbone interact. energy: -0.382 local terms energy: -220.791641 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -65.534 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -755.306473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.306473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.306473 (E_RNA) where: Base-Base interactions energy: -452.229 where: short stacking energy: -185.224 Base-Backbone interact. energy: -0.725 local terms energy: -203.353070 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -705.239705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.239705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.239705 (E_RNA) where: Base-Base interactions energy: -401.013 where: short stacking energy: -160.283 Base-Backbone interact. energy: -1.158 local terms energy: -204.068769 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: -99.000 (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: 389 Temperature: 1.300000 Total energy: -598.337747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.337747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.337747 (E_RNA) where: Base-Base interactions energy: -342.501 where: short stacking energy: -141.524 Base-Backbone interact. energy: 0.396 local terms energy: -157.233422 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -582.930092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.930092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.730092 (E_RNA) where: Base-Base interactions energy: -301.021 where: short stacking energy: -124.696 Base-Backbone interact. energy: 0.886 local terms energy: -185.595007 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -943.133306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.133306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.933306 (E_RNA) where: Base-Base interactions energy: -567.237 where: short stacking energy: -246.280 Base-Backbone interact. energy: -1.017 local terms energy: -277.680168 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -80.154 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -929.169622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.169622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.369622 (E_RNA) where: Base-Base interactions energy: -542.826 where: short stacking energy: -245.153 Base-Backbone interact. energy: -0.145 local terms energy: -285.399039 where: bonds (distance) C4'-P energy: -53.677 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -58.820 flat angles P-C4'-P energy: -45.174 tors. eta vs tors. theta energy: -80.270 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -917.405238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.405238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.605238 (E_RNA) where: Base-Base interactions energy: -547.926 where: short stacking energy: -240.929 Base-Backbone interact. energy: -0.152 local terms energy: -268.527200 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -76.260 Dist. restrs. and SS energy: -100.800 (S_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: 390 Temperature: 1.050000 Total energy: -871.191509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.191509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.391509 (E_RNA) where: Base-Base interactions energy: -520.714 where: short stacking energy: -225.937 Base-Backbone interact. energy: -0.146 local terms energy: -249.532118 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -76.067 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -820.632864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.632864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.632864 (E_RNA) where: Base-Base interactions energy: -494.939 where: short stacking energy: -217.200 Base-Backbone interact. energy: 0.401 local terms energy: -227.094827 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: -99.000 (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: 390 Temperature: 1.150000 Total energy: -830.266443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.266443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.466443 (E_RNA) where: Base-Base interactions energy: -506.176 where: short stacking energy: -215.224 Base-Backbone interact. energy: -1.377 local terms energy: -221.913919 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -61.342 Dist. restrs. and SS energy: -100.800 (S_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: 390 Temperature: 1.200000 Total energy: -781.461034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.461034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.661034 (E_RNA) where: Base-Base interactions energy: -472.397 where: short stacking energy: -196.061 Base-Backbone interact. energy: 2.022 local terms energy: -210.286522 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -58.251 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -730.930130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.930130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.130130 (E_RNA) where: Base-Base interactions energy: -421.644 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.367 local terms energy: -208.118280 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -618.705273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.705273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.505273 (E_RNA) where: Base-Base interactions energy: -337.696 where: short stacking energy: -167.081 Base-Backbone interact. energy: -1.189 local terms energy: -182.620495 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -588.203993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.203993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.203993 (E_RNA) where: Base-Base interactions energy: -319.972 where: short stacking energy: -137.561 Base-Backbone interact. energy: 0.511 local terms energy: -169.742112 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: -99.000 (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: 391 Temperature: 0.900000 Total energy: -953.721960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.721960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.921960 (E_RNA) where: Base-Base interactions energy: -581.360 where: short stacking energy: -261.493 Base-Backbone interact. energy: -1.053 local terms energy: -270.509653 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -80.672 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -916.306580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.306580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.506580 (E_RNA) where: Base-Base interactions energy: -562.479 where: short stacking energy: -244.598 Base-Backbone interact. energy: 0.124 local terms energy: -253.152126 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -77.745 Dist. restrs. and SS energy: -100.800 (S_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: 391 Temperature: 1.000000 Total energy: -929.917994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.917994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.117994 (E_RNA) where: Base-Base interactions energy: -553.334 where: short stacking energy: -245.349 Base-Backbone interact. energy: -0.138 local terms energy: -275.646222 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -80.414 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -839.549396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.549396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.749396 (E_RNA) where: Base-Base interactions energy: -488.633 where: short stacking energy: -216.439 Base-Backbone interact. energy: -1.298 local terms energy: -248.818560 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -72.003 Dist. restrs. and SS energy: -100.800 (S_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: 391 Temperature: 1.100000 Total energy: -851.484723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.484723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.484723 (E_RNA) where: Base-Base interactions energy: -522.076 where: short stacking energy: -203.410 Base-Backbone interact. energy: 0.591 local terms energy: -231.000430 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -63.627 Dist. restrs. and SS energy: -99.000 (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: 391 Temperature: 1.150000 Total energy: -832.373818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.373818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.373818 (E_RNA) where: Base-Base interactions energy: -508.438 where: short stacking energy: -203.552 Base-Backbone interact. energy: -0.367 local terms energy: -224.567990 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -60.779 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -764.257274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.257274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.057274 (E_RNA) where: Base-Base interactions energy: -447.532 where: short stacking energy: -181.927 Base-Backbone interact. energy: -0.017 local terms energy: -219.507829 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -734.373639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.373639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.173639 (E_RNA) where: Base-Base interactions energy: -422.930 where: short stacking energy: -158.867 Base-Backbone interact. energy: -1.211 local terms energy: -213.032515 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: -97.200 (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: 391 Temperature: 1.300000 Total energy: -605.523701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.523701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.123701 (E_RNA) where: Base-Base interactions energy: -313.621 where: short stacking energy: -138.779 Base-Backbone interact. energy: -0.416 local terms energy: -196.086525 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -546.721198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.721198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.521198 (E_RNA) where: Base-Base interactions energy: -281.286 where: short stacking energy: -122.805 Base-Backbone interact. energy: -0.722 local terms energy: -167.513786 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -936.698360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.698360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.698360 (E_RNA) where: Base-Base interactions energy: -558.070 where: short stacking energy: -255.911 Base-Backbone interact. energy: -0.671 local terms energy: -278.957323 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -85.681 Dist. restrs. and SS energy: -99.000 (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: 392 Temperature: 0.950000 Total energy: -911.075433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.075433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.275433 (E_RNA) where: Base-Base interactions energy: -549.522 where: short stacking energy: -234.234 Base-Backbone interact. energy: -0.158 local terms energy: -260.595913 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -41.619 tors. eta vs tors. theta energy: -76.076 Dist. restrs. and SS energy: -100.800 (S_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: 392 Temperature: 1.000000 Total energy: -902.087792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.087792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.287792 (E_RNA) where: Base-Base interactions energy: -547.508 where: short stacking energy: -228.664 Base-Backbone interact. energy: 1.837 local terms energy: -255.616411 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -76.177 Dist. restrs. and SS energy: -100.800 (S_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: 392 Temperature: 1.050000 Total energy: -871.112486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.112486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.112486 (E_RNA) where: Base-Base interactions energy: -518.987 where: short stacking energy: -219.691 Base-Backbone interact. energy: 0.274 local terms energy: -253.399049 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -68.106 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -864.698910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.698910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.898910 (E_RNA) where: Base-Base interactions energy: -528.361 where: short stacking energy: -213.107 Base-Backbone interact. energy: -0.349 local terms energy: -235.188907 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -69.686 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -848.876696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.876696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.876696 (E_RNA) where: Base-Base interactions energy: -514.056 where: short stacking energy: -214.821 Base-Backbone interact. energy: -1.131 local terms energy: -234.690438 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -70.924 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -757.615426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.615426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.615426 (E_RNA) where: Base-Base interactions energy: -456.491 where: short stacking energy: -204.652 Base-Backbone interact. energy: -1.351 local terms energy: -200.773503 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -58.310 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -727.975218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.975218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.975218 (E_RNA) where: Base-Base interactions energy: -430.021 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.612 local terms energy: -198.342989 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -56.608 Dist. restrs. and SS energy: -99.000 (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: 392 Temperature: 1.300000 Total energy: -563.295832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.295832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.295832 (E_RNA) where: Base-Base interactions energy: -292.739 where: short stacking energy: -119.522 Base-Backbone interact. energy: -1.797 local terms energy: -169.760309 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -603.140310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.140310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.140310 (E_RNA) where: Base-Base interactions energy: -323.232 where: short stacking energy: -140.991 Base-Backbone interact. energy: -0.641 local terms energy: -180.267511 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: -99.000 (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: 393 Temperature: 0.900000 Total energy: -939.787442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.787442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.987442 (E_RNA) where: Base-Base interactions energy: -569.304 where: short stacking energy: -239.861 Base-Backbone interact. energy: -1.707 local terms energy: -267.975992 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -76.865 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -906.120977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.120977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.320977 (E_RNA) where: Base-Base interactions energy: -547.552 where: short stacking energy: -225.407 Base-Backbone interact. energy: -0.405 local terms energy: -257.364510 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -79.516 Dist. restrs. and SS energy: -100.800 (S_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: 393 Temperature: 1.000000 Total energy: -891.323890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.323890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.323890 (E_RNA) where: Base-Base interactions energy: -529.438 where: short stacking energy: -233.173 Base-Backbone interact. energy: -0.456 local terms energy: -262.430025 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -78.518 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -867.846787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.846787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.046787 (E_RNA) where: Base-Base interactions energy: -524.014 where: short stacking energy: -237.028 Base-Backbone interact. energy: -0.214 local terms energy: -242.818122 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -76.450 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -863.503269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.503269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.703269 (E_RNA) where: Base-Base interactions energy: -502.374 where: short stacking energy: -221.469 Base-Backbone interact. energy: 0.384 local terms energy: -260.713408 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -56.658 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -76.373 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -828.181787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.181787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.381787 (E_RNA) where: Base-Base interactions energy: -501.778 where: short stacking energy: -205.193 Base-Backbone interact. energy: -0.246 local terms energy: -225.357833 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -68.891 Dist. restrs. and SS energy: -100.800 (S_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: 393 Temperature: 1.200000 Total energy: -777.328921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.328921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.928921 (E_RNA) where: Base-Base interactions energy: -454.102 where: short stacking energy: -180.587 Base-Backbone interact. energy: 0.806 local terms energy: -228.632900 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -57.069 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -737.216917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.216917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.416917 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -187.835 Base-Backbone interact. energy: -0.084 local terms energy: -204.153861 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -616.257525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.257525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.257525 (E_RNA) where: Base-Base interactions energy: -329.074 where: short stacking energy: -142.538 Base-Backbone interact. energy: -0.529 local terms energy: -187.654864 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -575.264413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.264413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.264413 (E_RNA) where: Base-Base interactions energy: -285.124 where: short stacking energy: -116.235 Base-Backbone interact. energy: -0.891 local terms energy: -190.250114 where: bonds (distance) C4'-P energy: -54.439 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: -99.000 (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: 394 Temperature: 0.900000 Total energy: -953.270863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.270863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.270863 (E_RNA) where: Base-Base interactions energy: -572.199 where: short stacking energy: -252.099 Base-Backbone interact. energy: -0.816 local terms energy: -281.256662 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -82.754 Dist. restrs. and SS energy: -99.000 (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: 394 Temperature: 0.950000 Total energy: -940.215748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.215748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.215748 (E_RNA) where: Base-Base interactions energy: -574.785 where: short stacking energy: -252.902 Base-Backbone interact. energy: -0.524 local terms energy: -265.906931 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -82.164 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -886.842818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.842818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.042818 (E_RNA) where: Base-Base interactions energy: -521.791 where: short stacking energy: -226.053 Base-Backbone interact. energy: 0.153 local terms energy: -264.404885 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -74.248 Dist. restrs. and SS energy: -100.800 (S_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: 394 Temperature: 1.050000 Total energy: -857.344395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.344395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.544395 (E_RNA) where: Base-Base interactions energy: -527.404 where: short stacking energy: -222.854 Base-Backbone interact. energy: -0.659 local terms energy: -228.481663 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -70.701 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -867.287958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.287958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.287958 (E_RNA) where: Base-Base interactions energy: -524.665 where: short stacking energy: -221.555 Base-Backbone interact. energy: 3.480 local terms energy: -247.103163 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -75.005 Dist. restrs. and SS energy: -99.000 (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: 394 Temperature: 1.150000 Total energy: -838.567714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.567714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.567714 (E_RNA) where: Base-Base interactions energy: -498.713 where: short stacking energy: -209.831 Base-Backbone interact. energy: -0.233 local terms energy: -240.622119 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -72.541 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -806.078949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.078949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.878949 (E_RNA) where: Base-Base interactions energy: -477.760 where: short stacking energy: -207.262 Base-Backbone interact. energy: -0.165 local terms energy: -230.953992 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -69.860 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -712.892412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.892412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.892412 (E_RNA) where: Base-Base interactions energy: -414.494 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.320 local terms energy: -199.078133 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: -99.000 (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: 394 Temperature: 1.300000 Total energy: -614.097363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.097363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.297363 (E_RNA) where: Base-Base interactions energy: -324.118 where: short stacking energy: -141.882 Base-Backbone interact. energy: -0.716 local terms energy: -188.463597 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -561.433284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.433284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.433284 (E_RNA) where: Base-Base interactions energy: -300.467 where: short stacking energy: -125.937 Base-Backbone interact. energy: -0.460 local terms energy: -161.506947 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: -99.000 (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: 395 Temperature: 0.900000 Total energy: -949.680451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.680451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.680451 (E_RNA) where: Base-Base interactions energy: -584.123 where: short stacking energy: -239.176 Base-Backbone interact. energy: -0.423 local terms energy: -266.133991 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -82.910 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -898.248653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.248653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.248653 (E_RNA) where: Base-Base interactions energy: -541.850 where: short stacking energy: -235.495 Base-Backbone interact. energy: 1.007 local terms energy: -258.406043 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -56.411 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -75.235 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -893.759482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.759482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.759482 (E_RNA) where: Base-Base interactions energy: -533.092 where: short stacking energy: -220.938 Base-Backbone interact. energy: -0.743 local terms energy: -260.924887 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -78.064 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -858.456471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.456471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.456471 (E_RNA) where: Base-Base interactions energy: -533.086 where: short stacking energy: -214.925 Base-Backbone interact. energy: -2.009 local terms energy: -224.361680 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -66.510 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -827.259680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.259680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.259680 (E_RNA) where: Base-Base interactions energy: -482.897 where: short stacking energy: -195.781 Base-Backbone interact. energy: -1.131 local terms energy: -244.232105 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -69.673 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -828.603970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.603970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.803970 (E_RNA) where: Base-Base interactions energy: -481.535 where: short stacking energy: -191.181 Base-Backbone interact. energy: -0.696 local terms energy: -245.573205 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -65.445 Dist. restrs. and SS energy: -100.800 (S_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: 395 Temperature: 1.200000 Total energy: -795.548745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.548745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.748745 (E_RNA) where: Base-Base interactions energy: -473.007 where: short stacking energy: -198.430 Base-Backbone interact. energy: -0.847 local terms energy: -220.894566 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -69.001 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -755.319600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.319600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.519600 (E_RNA) where: Base-Base interactions energy: -459.562 where: short stacking energy: -195.802 Base-Backbone interact. energy: -0.328 local terms energy: -194.629610 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -613.029252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.029252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.829252 (E_RNA) where: Base-Base interactions energy: -323.575 where: short stacking energy: -141.961 Base-Backbone interact. energy: -1.218 local terms energy: -191.036128 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -579.736758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.736758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.736758 (E_RNA) where: Base-Base interactions energy: -291.430 where: short stacking energy: -119.450 Base-Backbone interact. energy: 1.359 local terms energy: -190.665618 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: -99.000 (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: 396 Temperature: 0.900000 Total energy: -952.758137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.758137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.958137 (E_RNA) where: Base-Base interactions energy: -590.131 where: short stacking energy: -248.075 Base-Backbone interact. energy: -0.302 local terms energy: -261.525083 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -79.627 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -916.604010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.604010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.604010 (E_RNA) where: Base-Base interactions energy: -548.017 where: short stacking energy: -226.454 Base-Backbone interact. energy: -0.957 local terms energy: -268.629317 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -74.685 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -899.775115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.775115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.975115 (E_RNA) where: Base-Base interactions energy: -546.439 where: short stacking energy: -244.911 Base-Backbone interact. energy: 2.252 local terms energy: -254.789011 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -80.476 Dist. restrs. and SS energy: -100.800 (S_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: 396 Temperature: 1.050000 Total energy: -885.852059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.852059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.052059 (E_RNA) where: Base-Base interactions energy: -536.427 where: short stacking energy: -224.363 Base-Backbone interact. energy: -0.092 local terms energy: -248.532683 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -75.672 Dist. restrs. and SS energy: -100.800 (S_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: 396 Temperature: 1.100000 Total energy: -846.765696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.765696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.565696 (E_RNA) where: Base-Base interactions energy: -511.073 where: short stacking energy: -213.471 Base-Backbone interact. energy: -0.477 local terms energy: -238.015028 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -65.024 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -813.634457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.634457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.634457 (E_RNA) where: Base-Base interactions energy: -497.379 where: short stacking energy: -222.697 Base-Backbone interact. energy: -0.324 local terms energy: -216.931730 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -67.575 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -811.764686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.764686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.964686 (E_RNA) where: Base-Base interactions energy: -485.268 where: short stacking energy: -203.404 Base-Backbone interact. energy: -0.026 local terms energy: -225.671286 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -60.554 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -697.011393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.011393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.211393 (E_RNA) where: Base-Base interactions energy: -406.077 where: short stacking energy: -165.685 Base-Backbone interact. energy: 1.428 local terms energy: -191.562087 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -613.462304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.462304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.462304 (E_RNA) where: Base-Base interactions energy: -327.378 where: short stacking energy: -128.389 Base-Backbone interact. energy: -2.426 local terms energy: -184.658735 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -572.992377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.992377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.592377 (E_RNA) where: Base-Base interactions energy: -307.461 where: short stacking energy: -131.811 Base-Backbone interact. energy: 0.473 local terms energy: -170.605105 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -929.531016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.531016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.531016 (E_RNA) where: Base-Base interactions energy: -571.706 where: short stacking energy: -241.732 Base-Backbone interact. energy: -0.893 local terms energy: -257.932155 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -78.863 Dist. restrs. and SS energy: -99.000 (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: 397 Temperature: 0.950000 Total energy: -890.000780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.000780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.200780 (E_RNA) where: Base-Base interactions energy: -534.148 where: short stacking energy: -221.678 Base-Backbone interact. energy: -0.942 local terms energy: -263.111084 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -78.164 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -873.191968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.191968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.391968 (E_RNA) where: Base-Base interactions energy: -529.801 where: short stacking energy: -217.273 Base-Backbone interact. energy: -0.272 local terms energy: -242.319614 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: -100.800 (S_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: 397 Temperature: 1.050000 Total energy: -870.617175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.617175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.817175 (E_RNA) where: Base-Base interactions energy: -518.726 where: short stacking energy: -216.373 Base-Backbone interact. energy: -0.126 local terms energy: -250.964383 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -73.889 Dist. restrs. and SS energy: -100.800 (S_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: 397 Temperature: 1.100000 Total energy: -867.159571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.159571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.359571 (E_RNA) where: Base-Base interactions energy: -521.698 where: short stacking energy: -226.184 Base-Backbone interact. energy: -0.704 local terms energy: -243.957318 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -77.931 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -811.213764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.213764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.213764 (E_RNA) where: Base-Base interactions energy: -462.649 where: short stacking energy: -203.435 Base-Backbone interact. energy: 1.534 local terms energy: -251.099407 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -65.818 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -781.094285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.094285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.294285 (E_RNA) where: Base-Base interactions energy: -449.846 where: short stacking energy: -182.321 Base-Backbone interact. energy: -0.045 local terms energy: -230.403716 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -58.660 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -741.942773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.942773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.942773 (E_RNA) where: Base-Base interactions energy: -419.848 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.363 local terms energy: -222.731116 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -60.752 Dist. restrs. and SS energy: -99.000 (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: 397 Temperature: 1.300000 Total energy: -603.682643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.682643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.682643 (E_RNA) where: Base-Base interactions energy: -322.684 where: short stacking energy: -133.091 Base-Backbone interact. energy: 0.736 local terms energy: -182.734520 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -614.114462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.114462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.314462 (E_RNA) where: Base-Base interactions energy: -325.141 where: short stacking energy: -139.180 Base-Backbone interact. energy: -1.273 local terms energy: -186.900306 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: -100.800 (S_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: 398 Temperature: 0.900000 Total energy: -922.065992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.065992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.065992 (E_RNA) where: Base-Base interactions energy: -559.755 where: short stacking energy: -239.466 Base-Backbone interact. energy: 0.343 local terms energy: -263.654010 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -81.138 Dist. restrs. and SS energy: -99.000 (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: 398 Temperature: 0.950000 Total energy: -899.289495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.289495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.289495 (E_RNA) where: Base-Base interactions energy: -541.744 where: short stacking energy: -224.489 Base-Backbone interact. energy: 0.153 local terms energy: -258.698947 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -71.405 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -887.387170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.387170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.587170 (E_RNA) where: Base-Base interactions energy: -537.181 where: short stacking energy: -232.694 Base-Backbone interact. energy: -0.390 local terms energy: -249.015880 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -75.254 Dist. restrs. and SS energy: -100.800 (S_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: 398 Temperature: 1.050000 Total energy: -875.339897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.339897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.339897 (E_RNA) where: Base-Base interactions energy: -529.888 where: short stacking energy: -233.534 Base-Backbone interact. energy: -0.603 local terms energy: -245.849718 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -74.018 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -845.675526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.675526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.675526 (E_RNA) where: Base-Base interactions energy: -496.525 where: short stacking energy: -212.136 Base-Backbone interact. energy: -0.999 local terms energy: -249.152137 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -73.005 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -791.877784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.877784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.877784 (E_RNA) where: Base-Base interactions energy: -474.202 where: short stacking energy: -196.464 Base-Backbone interact. energy: -0.082 local terms energy: -218.594097 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -68.587 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -803.413366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.413366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.413366 (E_RNA) where: Base-Base interactions energy: -479.783 where: short stacking energy: -202.554 Base-Backbone interact. energy: 1.300 local terms energy: -225.931169 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -70.320 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -757.254025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.254025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.254025 (E_RNA) where: Base-Base interactions energy: -450.294 where: short stacking energy: -180.671 Base-Backbone interact. energy: -0.632 local terms energy: -207.328550 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -61.301 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -624.040284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.040284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.640284 (E_RNA) where: Base-Base interactions energy: -337.560 where: short stacking energy: -148.977 Base-Backbone interact. energy: 1.826 local terms energy: -192.906808 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -587.463478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.463478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.663478 (E_RNA) where: Base-Base interactions energy: -321.756 where: short stacking energy: -131.369 Base-Backbone interact. energy: 0.227 local terms energy: -165.134647 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: -100.800 (S_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: 399 Temperature: 0.900000 Total energy: -951.065469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.065469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.265469 (E_RNA) where: Base-Base interactions energy: -576.274 where: short stacking energy: -235.397 Base-Backbone interact. energy: -1.130 local terms energy: -272.860830 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -75.835 Dist. restrs. and SS energy: -100.800 (S_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: 399 Temperature: 0.950000 Total energy: -908.195516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.195516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.795516 (E_RNA) where: Base-Base interactions energy: -537.766 where: short stacking energy: -229.156 Base-Backbone interact. energy: -0.096 local terms energy: -274.934292 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -73.787 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -880.985227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.985227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.985227 (E_RNA) where: Base-Base interactions energy: -540.517 where: short stacking energy: -226.644 Base-Backbone interact. energy: -1.051 local terms energy: -240.417112 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -69.347 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -880.327918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.327918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.327918 (E_RNA) where: Base-Base interactions energy: -532.835 where: short stacking energy: -228.143 Base-Backbone interact. energy: -0.220 local terms energy: -248.272834 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -70.593 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -874.053383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.053383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.053383 (E_RNA) where: Base-Base interactions energy: -519.731 where: short stacking energy: -224.942 Base-Backbone interact. energy: -1.764 local terms energy: -253.558401 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -74.303 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -822.785663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.785663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.785663 (E_RNA) where: Base-Base interactions energy: -480.764 where: short stacking energy: -195.627 Base-Backbone interact. energy: -1.097 local terms energy: -241.924727 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -67.115 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -799.944543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.944543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.744543 (E_RNA) where: Base-Base interactions energy: -472.224 where: short stacking energy: -193.132 Base-Backbone interact. energy: -0.761 local terms energy: -229.759346 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -61.722 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -766.339969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.339969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.539969 (E_RNA) where: Base-Base interactions energy: -455.568 where: short stacking energy: -190.485 Base-Backbone interact. energy: -2.402 local terms energy: -207.570519 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -57.951 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -567.680674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.680674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.680674 (E_RNA) where: Base-Base interactions energy: -289.864 where: short stacking energy: -117.311 Base-Backbone interact. energy: -0.826 local terms energy: -177.991042 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -616.509435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.509435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.309435 (E_RNA) where: Base-Base interactions energy: -302.586 where: short stacking energy: -146.535 Base-Backbone interact. energy: -0.637 local terms energy: -216.086157 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -942.433271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.433271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.633271 (E_RNA) where: Base-Base interactions energy: -579.531 where: short stacking energy: -238.948 Base-Backbone interact. energy: -0.199 local terms energy: -261.903873 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -81.492 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -907.086004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.086004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.286004 (E_RNA) where: Base-Base interactions energy: -553.427 where: short stacking energy: -222.794 Base-Backbone interact. energy: -0.353 local terms energy: -252.506376 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -72.641 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -895.436374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.436374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.636374 (E_RNA) where: Base-Base interactions energy: -540.867 where: short stacking energy: -221.530 Base-Backbone interact. energy: 0.008 local terms energy: -253.776855 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -73.811 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -889.050862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.050862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.050862 (E_RNA) where: Base-Base interactions energy: -543.257 where: short stacking energy: -221.017 Base-Backbone interact. energy: -2.090 local terms energy: -244.704006 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -71.157 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -831.668714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.668714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.868714 (E_RNA) where: Base-Base interactions energy: -485.025 where: short stacking energy: -221.774 Base-Backbone interact. energy: 1.087 local terms energy: -246.930548 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -71.883 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -854.211886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.211886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.211886 (E_RNA) where: Base-Base interactions energy: -522.579 where: short stacking energy: -196.690 Base-Backbone interact. energy: -0.640 local terms energy: -231.992172 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -60.724 Dist. restrs. and SS energy: -99.000 (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: 400 Temperature: 1.200000 Total energy: -742.795808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.795808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.995808 (E_RNA) where: Base-Base interactions energy: -430.615 where: short stacking energy: -164.459 Base-Backbone interact. energy: -1.309 local terms energy: -210.072018 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -773.595078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.595078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.195078 (E_RNA) where: Base-Base interactions energy: -453.536 where: short stacking energy: -186.120 Base-Backbone interact. energy: -0.554 local terms energy: -224.105215 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -59.303 Dist. restrs. and SS energy: -95.400 (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: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -625.602170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.602170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.202170 (E_RNA) where: Base-Base interactions energy: -336.014 where: short stacking energy: -146.717 Base-Backbone interact. energy: -1.216 local terms energy: -192.972357 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -603.865998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.865998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.065998 (E_RNA) where: Base-Base interactions energy: -335.534 where: short stacking energy: -144.215 Base-Backbone interact. energy: -0.707 local terms energy: -166.824514 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: -100.800 (S_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: 401 Temperature: 0.900000 Total energy: -935.218956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.218956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.418956 (E_RNA) where: Base-Base interactions energy: -567.726 where: short stacking energy: -250.621 Base-Backbone interact. energy: -0.661 local terms energy: -266.031847 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -58.754 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -81.024 Dist. restrs. and SS energy: -100.800 (S_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: -940.040786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.040786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.040786 (E_RNA) where: Base-Base interactions energy: -565.731 where: short stacking energy: -246.129 Base-Backbone interact. energy: -0.121 local terms energy: -275.188843 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -60.730 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -77.491 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -909.088480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.088480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.288480 (E_RNA) where: Base-Base interactions energy: -551.536 where: short stacking energy: -227.079 Base-Backbone interact. energy: -0.622 local terms energy: -256.130495 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -72.139 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -869.690631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.690631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.690631 (E_RNA) where: Base-Base interactions energy: -527.978 where: short stacking energy: -226.236 Base-Backbone interact. energy: -0.477 local terms energy: -242.235668 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -71.805 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -851.069031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.069031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.269031 (E_RNA) where: Base-Base interactions energy: -516.102 where: short stacking energy: -210.444 Base-Backbone interact. energy: -0.791 local terms energy: -233.375599 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -68.948 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -830.538785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.538785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.138785 (E_RNA) where: Base-Base interactions energy: -506.499 where: short stacking energy: -214.664 Base-Backbone interact. energy: -0.065 local terms energy: -228.574981 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -71.373 Dist. restrs. and SS energy: -95.400 (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: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -735.885485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.885485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.685485 (E_RNA) where: Base-Base interactions energy: -435.883 where: short stacking energy: -174.316 Base-Backbone interact. energy: -0.863 local terms energy: -201.939114 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -738.205498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.205498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.405498 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -161.299 Base-Backbone interact. energy: 1.292 local terms energy: -202.453725 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -674.125935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.125935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.325935 (E_RNA) where: Base-Base interactions energy: -395.314 where: short stacking energy: -161.391 Base-Backbone interact. energy: 3.200 local terms energy: -181.211984 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -607.776531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.776531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.376531 (E_RNA) where: Base-Base interactions energy: -324.265 where: short stacking energy: -121.234 Base-Backbone interact. energy: -1.931 local terms energy: -186.180913 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -931.573311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.573311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.773311 (E_RNA) where: Base-Base interactions energy: -565.711 where: short stacking energy: -255.932 Base-Backbone interact. energy: -0.402 local terms energy: -264.659922 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -78.932 Dist. restrs. and SS energy: -100.800 (S_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: -923.429230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.429230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.629230 (E_RNA) where: Base-Base interactions energy: -559.132 where: short stacking energy: -230.746 Base-Backbone interact. energy: -0.294 local terms energy: -263.203797 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -72.780 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -904.769682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.769682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.969682 (E_RNA) where: Base-Base interactions energy: -537.788 where: short stacking energy: -235.379 Base-Backbone interact. energy: -0.394 local terms energy: -265.787531 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -75.543 Dist. restrs. and SS energy: -100.800 (S_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: 402 Temperature: 1.050000 Total energy: -859.541788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.541788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.741788 (E_RNA) where: Base-Base interactions energy: -514.900 where: short stacking energy: -218.301 Base-Backbone interact. energy: -0.681 local terms energy: -243.160742 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -66.883 Dist. restrs. and SS energy: -100.800 (S_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: 402 Temperature: 1.100000 Total energy: -840.801911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.801911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.001911 (E_RNA) where: Base-Base interactions energy: -502.979 where: short stacking energy: -236.706 Base-Backbone interact. energy: -0.181 local terms energy: -236.841703 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -74.249 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -818.418266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.418266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.618266 (E_RNA) where: Base-Base interactions energy: -472.541 where: short stacking energy: -211.185 Base-Backbone interact. energy: -1.533 local terms energy: -243.544539 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: -100.800 (S_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: 402 Temperature: 1.200000 Total energy: -773.156098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.156098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.956098 (E_RNA) where: Base-Base interactions energy: -457.354 where: short stacking energy: -198.032 Base-Backbone interact. energy: -1.006 local terms energy: -217.596174 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -63.043 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -728.488283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.488283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.088283 (E_RNA) where: Base-Base interactions energy: -413.666 where: short stacking energy: -174.356 Base-Backbone interact. energy: -0.428 local terms energy: -218.994192 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -53.970 Dist. restrs. and SS energy: -95.400 (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: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -669.515064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.515064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.315064 (E_RNA) where: Base-Base interactions energy: -385.014 where: short stacking energy: -167.671 Base-Backbone interact. energy: -1.804 local terms energy: -185.497190 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -560.186103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.186103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.986103 (E_RNA) where: Base-Base interactions energy: -317.937 where: short stacking energy: -125.978 Base-Backbone interact. energy: -1.463 local terms energy: -143.586255 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -923.751073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.751073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.351073 (E_RNA) where: Base-Base interactions energy: -552.238 where: short stacking energy: -234.527 Base-Backbone interact. energy: -0.472 local terms energy: -275.641767 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -78.562 Dist. restrs. and SS energy: -95.400 (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: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -904.404973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.404973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.604973 (E_RNA) where: Base-Base interactions energy: -543.805 where: short stacking energy: -237.972 Base-Backbone interact. energy: 0.108 local terms energy: -259.907985 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -75.260 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -905.832212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.832212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.832212 (E_RNA) where: Base-Base interactions energy: -549.957 where: short stacking energy: -240.208 Base-Backbone interact. energy: -1.675 local terms energy: -255.199314 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -76.789 Dist. restrs. and SS energy: -99.000 (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: 403 Temperature: 1.050000 Total energy: -891.775387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.775387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.775387 (E_RNA) where: Base-Base interactions energy: -530.961 where: short stacking energy: -236.522 Base-Backbone interact. energy: -1.004 local terms energy: -260.810374 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -83.841 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -856.762366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.762366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.962366 (E_RNA) where: Base-Base interactions energy: -513.604 where: short stacking energy: -227.748 Base-Backbone interact. energy: 0.123 local terms energy: -242.480876 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -72.160 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -810.928449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.928449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.128449 (E_RNA) where: Base-Base interactions energy: -489.541 where: short stacking energy: -212.685 Base-Backbone interact. energy: 0.312 local terms energy: -220.898937 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -66.000 Dist. restrs. and SS energy: -100.800 (S_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: 403 Temperature: 1.200000 Total energy: -769.992444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.992444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.192444 (E_RNA) where: Base-Base interactions energy: -451.785 where: short stacking energy: -187.334 Base-Backbone interact. energy: -0.702 local terms energy: -216.705727 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -58.380 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -725.325943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.325943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.325943 (E_RNA) where: Base-Base interactions energy: -408.393 where: short stacking energy: -175.069 Base-Backbone interact. energy: -0.790 local terms energy: -217.142960 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: -99.000 (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: 403 Temperature: 1.300000 Total energy: -709.962392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.962392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.562392 (E_RNA) where: Base-Base interactions energy: -420.737 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.077 local terms energy: -193.748801 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -578.028715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.028715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.628715 (E_RNA) where: Base-Base interactions energy: -317.485 where: short stacking energy: -133.672 Base-Backbone interact. energy: 2.271 local terms energy: -167.414363 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -946.738858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.738858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.938858 (E_RNA) where: Base-Base interactions energy: -578.475 where: short stacking energy: -244.460 Base-Backbone interact. energy: -1.070 local terms energy: -266.393794 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -80.468 Dist. restrs. and SS energy: -100.800 (S_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: 404 Temperature: 0.950000 Total energy: -917.710986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.710986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.510986 (E_RNA) where: Base-Base interactions energy: -559.016 where: short stacking energy: -237.931 Base-Backbone interact. energy: 0.064 local terms energy: -261.559089 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -76.509 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -913.783928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.783928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.783928 (E_RNA) where: Base-Base interactions energy: -547.391 where: short stacking energy: -242.888 Base-Backbone interact. energy: -0.734 local terms energy: -266.659688 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -80.297 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -893.208886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.208886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.408886 (E_RNA) where: Base-Base interactions energy: -540.543 where: short stacking energy: -226.756 Base-Backbone interact. energy: 0.949 local terms energy: -252.814750 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -72.630 Dist. restrs. and SS energy: -100.800 (S_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: 404 Temperature: 1.100000 Total energy: -835.053939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.053939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.253939 (E_RNA) where: Base-Base interactions energy: -499.261 where: short stacking energy: -218.850 Base-Backbone interact. energy: -0.563 local terms energy: -234.430280 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -70.492 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -804.678771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.678771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.678771 (E_RNA) where: Base-Base interactions energy: -465.420 where: short stacking energy: -212.213 Base-Backbone interact. energy: -0.231 local terms energy: -240.027593 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -65.243 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -802.398053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.398053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.398053 (E_RNA) where: Base-Base interactions energy: -472.755 where: short stacking energy: -210.597 Base-Backbone interact. energy: -0.638 local terms energy: -230.005094 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -67.138 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -738.758451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.758451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.558451 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -187.533 Base-Backbone interact. energy: 0.143 local terms energy: -208.861427 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -702.241252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.241252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.841252 (E_RNA) where: Base-Base interactions energy: -417.321 where: short stacking energy: -184.235 Base-Backbone interact. energy: -0.385 local terms energy: -198.135756 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -56.019 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -564.024546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.024546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.024546 (E_RNA) where: Base-Base interactions energy: -295.043 where: short stacking energy: -118.791 Base-Backbone interact. energy: -0.490 local terms energy: -169.491401 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: -99.000 (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: 405 Temperature: 0.900000 Total energy: -937.774280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.774280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.774280 (E_RNA) where: Base-Base interactions energy: -566.544 where: short stacking energy: -239.099 Base-Backbone interact. energy: 0.805 local terms energy: -273.035634 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -80.538 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -938.979383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.979383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.979383 (E_RNA) where: Base-Base interactions energy: -568.779 where: short stacking energy: -252.721 Base-Backbone interact. energy: -0.012 local terms energy: -271.188945 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -82.064 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -893.640143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.640143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.640143 (E_RNA) where: Base-Base interactions energy: -545.620 where: short stacking energy: -236.398 Base-Backbone interact. energy: 0.308 local terms energy: -249.327747 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -70.500 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -863.553685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.553685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.753685 (E_RNA) where: Base-Base interactions energy: -507.397 where: short stacking energy: -218.253 Base-Backbone interact. energy: -0.676 local terms energy: -254.680476 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -71.540 Dist. restrs. and SS energy: -100.800 (S_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: 405 Temperature: 1.100000 Total energy: -895.005515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.005515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.405515 (E_RNA) where: Base-Base interactions energy: -542.835 where: short stacking energy: -230.955 Base-Backbone interact. energy: -0.150 local terms energy: -258.420575 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -76.284 Dist. restrs. and SS energy: -93.600 (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: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -822.807830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.807830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.007830 (E_RNA) where: Base-Base interactions energy: -486.929 where: short stacking energy: -210.302 Base-Backbone interact. energy: -0.481 local terms energy: -234.598323 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -65.097 Dist. restrs. and SS energy: -100.800 (S_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: 405 Temperature: 1.200000 Total energy: -774.891153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.891153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.891153 (E_RNA) where: Base-Base interactions energy: -459.878 where: short stacking energy: -195.234 Base-Backbone interact. energy: -1.840 local terms energy: -214.172941 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -733.897538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.897538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.097538 (E_RNA) where: Base-Base interactions energy: -427.793 where: short stacking energy: -191.057 Base-Backbone interact. energy: -1.323 local terms energy: -203.981267 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: -100.800 (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: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -733.155789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.155789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.355789 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -181.336 Base-Backbone interact. energy: 0.143 local terms energy: -206.266679 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -564.640900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.640900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.640900 (E_RNA) where: Base-Base interactions energy: -311.665 where: short stacking energy: -121.341 Base-Backbone interact. energy: -0.472 local terms energy: -153.504355 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -930.795287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.795287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.795287 (E_RNA) where: Base-Base interactions energy: -570.132 where: short stacking energy: -255.905 Base-Backbone interact. energy: -1.124 local terms energy: -260.539194 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -80.662 Dist. restrs. and SS energy: -99.000 (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: 406 Temperature: 0.950000 Total energy: -923.543644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.543644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.343644 (E_RNA) where: Base-Base interactions energy: -557.894 where: short stacking energy: -226.994 Base-Backbone interact. energy: -0.247 local terms energy: -268.202115 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -77.714 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -890.250736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.250736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.250736 (E_RNA) where: Base-Base interactions energy: -537.690 where: short stacking energy: -225.464 Base-Backbone interact. energy: 0.502 local terms energy: -254.062220 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -77.348 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -862.203951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.203951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.203951 (E_RNA) where: Base-Base interactions energy: -521.156 where: short stacking energy: -229.718 Base-Backbone interact. energy: -0.236 local terms energy: -241.812318 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -72.448 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -859.670613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.670613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.870613 (E_RNA) where: Base-Base interactions energy: -523.853 where: short stacking energy: -221.526 Base-Backbone interact. energy: -0.541 local terms energy: -234.476892 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -74.742 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -819.251161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.251161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.251161 (E_RNA) where: Base-Base interactions energy: -491.386 where: short stacking energy: -189.053 Base-Backbone interact. energy: -0.352 local terms energy: -228.512905 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -65.101 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -783.219329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.219329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.819329 (E_RNA) where: Base-Base interactions energy: -448.097 where: short stacking energy: -185.969 Base-Backbone interact. energy: -0.733 local terms energy: -238.989427 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -59.342 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -715.001786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.001786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.801786 (E_RNA) where: Base-Base interactions energy: -426.463 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.505 local terms energy: -190.834588 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -733.141721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.141721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.341721 (E_RNA) where: Base-Base interactions energy: -428.257 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.275 local terms energy: -203.809711 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -573.644013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.644013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.644013 (E_RNA) where: Base-Base interactions energy: -299.740 where: short stacking energy: -127.416 Base-Backbone interact. energy: -0.648 local terms energy: -174.255573 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -937.383812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.383812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.183812 (E_RNA) where: Base-Base interactions energy: -572.209 where: short stacking energy: -247.708 Base-Backbone interact. energy: -0.433 local terms energy: -267.542600 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -79.105 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -915.546447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.546447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.746447 (E_RNA) where: Base-Base interactions energy: -543.624 where: short stacking energy: -239.900 Base-Backbone interact. energy: -0.871 local terms energy: -270.251524 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -82.607 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -884.557734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.557734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.757734 (E_RNA) where: Base-Base interactions energy: -540.268 where: short stacking energy: -228.888 Base-Backbone interact. energy: -0.233 local terms energy: -243.256268 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -73.749 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -872.067538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.067538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.867538 (E_RNA) where: Base-Base interactions energy: -524.380 where: short stacking energy: -224.207 Base-Backbone interact. energy: -0.177 local terms energy: -250.311035 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -73.867 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -838.307811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.307811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.307811 (E_RNA) where: Base-Base interactions energy: -505.463 where: short stacking energy: -209.469 Base-Backbone interact. energy: -0.743 local terms energy: -233.101453 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -63.414 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -799.973282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.973282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.973282 (E_RNA) where: Base-Base interactions energy: -463.680 where: short stacking energy: -208.975 Base-Backbone interact. energy: -0.345 local terms energy: -236.948394 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -72.726 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -746.319257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.319257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.519257 (E_RNA) where: Base-Base interactions energy: -445.786 where: short stacking energy: -177.707 Base-Backbone interact. energy: -1.042 local terms energy: -198.691119 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -56.012 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -734.377228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.377228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.377228 (E_RNA) where: Base-Base interactions energy: -432.875 where: short stacking energy: -163.149 Base-Backbone interact. energy: -1.179 local terms energy: -201.324224 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -58.385 Dist. restrs. and SS energy: -99.000 (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: 407 Temperature: 1.300000 Total energy: -672.643174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.643174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.843174 (E_RNA) where: Base-Base interactions energy: -386.998 where: short stacking energy: -151.110 Base-Backbone interact. energy: 1.578 local terms energy: -195.423127 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: -91.800 (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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -561.136301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.136301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.136301 (E_RNA) where: Base-Base interactions energy: -297.920 where: short stacking energy: -116.667 Base-Backbone interact. energy: -1.621 local terms energy: -162.594797 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -951.667333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.667333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.867333 (E_RNA) where: Base-Base interactions energy: -575.092 where: short stacking energy: -247.303 Base-Backbone interact. energy: -1.365 local terms energy: -274.410191 where: bonds (distance) C4'-P energy: -55.408 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -80.232 Dist. restrs. and SS energy: -100.800 (S_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: 408 Temperature: 0.950000 Total energy: -914.010083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.010083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.810083 (E_RNA) where: Base-Base interactions energy: -537.575 where: short stacking energy: -242.884 Base-Backbone interact. energy: 0.251 local terms energy: -279.486696 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -61.183 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -86.848 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -907.903267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.903267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.903267 (E_RNA) where: Base-Base interactions energy: -549.331 where: short stacking energy: -236.086 Base-Backbone interact. energy: -0.088 local terms energy: -259.484424 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -76.803 Dist. restrs. and SS energy: -99.000 (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: 408 Temperature: 1.050000 Total energy: -880.489928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.489928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.489928 (E_RNA) where: Base-Base interactions energy: -540.176 where: short stacking energy: -214.322 Base-Backbone interact. energy: -1.626 local terms energy: -239.687029 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -76.593 Dist. restrs. and SS energy: -99.000 (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: 408 Temperature: 1.100000 Total energy: -822.067196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.067196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.067196 (E_RNA) where: Base-Base interactions energy: -489.564 where: short stacking energy: -199.912 Base-Backbone interact. energy: -0.389 local terms energy: -233.113582 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -58.361 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -790.134186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.134186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.334186 (E_RNA) where: Base-Base interactions energy: -458.943 where: short stacking energy: -204.467 Base-Backbone interact. energy: 0.886 local terms energy: -231.277331 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -61.870 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -778.223434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.223434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.223434 (E_RNA) where: Base-Base interactions energy: -472.812 where: short stacking energy: -182.351 Base-Backbone interact. energy: 0.828 local terms energy: -207.239020 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -56.029 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -727.075762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.075762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.075762 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -160.732 Base-Backbone interact. energy: 2.608 local terms energy: -210.183556 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -53.757 Dist. restrs. and SS energy: -99.000 (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: 408 Temperature: 1.300000 Total energy: -640.310390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.310390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.510390 (E_RNA) where: Base-Base interactions energy: -344.353 where: short stacking energy: -143.153 Base-Backbone interact. energy: -0.230 local terms energy: -194.927045 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -585.600896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.600896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.800896 (E_RNA) where: Base-Base interactions energy: -310.396 where: short stacking energy: -115.622 Base-Backbone interact. energy: -0.562 local terms energy: -173.842706 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: -100.800 (S_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: 409 Temperature: 0.900000 Total energy: -940.584718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.584718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.784718 (E_RNA) where: Base-Base interactions energy: -569.533 where: short stacking energy: -249.916 Base-Backbone interact. energy: -0.073 local terms energy: -270.178748 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -82.224 Dist. restrs. and SS energy: -100.800 (S_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: 409 Temperature: 0.950000 Total energy: -925.451407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.451407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.251407 (E_RNA) where: Base-Base interactions energy: -553.051 where: short stacking energy: -253.163 Base-Backbone interact. energy: -0.011 local terms energy: -275.189101 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -80.821 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -890.193040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.193040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.393040 (E_RNA) where: Base-Base interactions energy: -542.756 where: short stacking energy: -235.210 Base-Backbone interact. energy: -0.815 local terms energy: -245.822560 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -68.441 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -887.404700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.404700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.404700 (E_RNA) where: Base-Base interactions energy: -543.805 where: short stacking energy: -227.418 Base-Backbone interact. energy: 0.198 local terms energy: -244.797303 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -81.366 Dist. restrs. and SS energy: -99.000 (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: 409 Temperature: 1.100000 Total energy: -806.148855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.148855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.348855 (E_RNA) where: Base-Base interactions energy: -468.577 where: short stacking energy: -191.994 Base-Backbone interact. energy: -1.869 local terms energy: -234.902615 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -63.376 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -793.152952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.152952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.952952 (E_RNA) where: Base-Base interactions energy: -455.083 where: short stacking energy: -209.105 Base-Backbone interact. energy: -0.173 local terms energy: -240.696822 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -67.903 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -759.890988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.890988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.090988 (E_RNA) where: Base-Base interactions energy: -448.327 where: short stacking energy: -170.723 Base-Backbone interact. energy: 0.055 local terms energy: -210.818972 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -715.984377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.984377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.784377 (E_RNA) where: Base-Base interactions energy: -410.267 where: short stacking energy: -169.584 Base-Backbone interact. energy: -1.453 local terms energy: -207.064065 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -725.349808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.349808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.549808 (E_RNA) where: Base-Base interactions energy: -405.138 where: short stacking energy: -184.495 Base-Backbone interact. energy: -0.293 local terms energy: -219.119376 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -57.684 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -591.119997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.119997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.719997 (E_RNA) where: Base-Base interactions energy: -313.546 where: short stacking energy: -138.498 Base-Backbone interact. energy: 0.247 local terms energy: -182.421166 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -931.821772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.821772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.021772 (E_RNA) where: Base-Base interactions energy: -557.919 where: short stacking energy: -256.124 Base-Backbone interact. energy: -0.572 local terms energy: -272.531111 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -82.435 Dist. restrs. and SS energy: -100.800 (S_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: 410 Temperature: 0.950000 Total energy: -927.540623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.540623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.540623 (E_RNA) where: Base-Base interactions energy: -562.066 where: short stacking energy: -243.510 Base-Backbone interact. energy: -0.776 local terms energy: -265.699403 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -80.756 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -889.523409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.523409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.523409 (E_RNA) where: Base-Base interactions energy: -540.986 where: short stacking energy: -246.948 Base-Backbone interact. energy: 0.460 local terms energy: -249.997493 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -76.726 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -874.998731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.998731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.198731 (E_RNA) where: Base-Base interactions energy: -531.513 where: short stacking energy: -221.182 Base-Backbone interact. energy: -1.179 local terms energy: -241.506915 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -67.104 Dist. restrs. and SS energy: -100.800 (S_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: 410 Temperature: 1.100000 Total energy: -815.299693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.299693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.299693 (E_RNA) where: Base-Base interactions energy: -458.488 where: short stacking energy: -188.190 Base-Backbone interact. energy: -0.502 local terms energy: -257.309764 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -64.662 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -810.662233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.662233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.662233 (E_RNA) where: Base-Base interactions energy: -476.422 where: short stacking energy: -204.755 Base-Backbone interact. energy: 0.926 local terms energy: -236.165795 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -67.530 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -691.789150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.789150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.589150 (E_RNA) where: Base-Base interactions energy: -397.161 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.296 local terms energy: -197.132159 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -695.085594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.085594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.885594 (E_RNA) where: Base-Base interactions energy: -388.503 where: short stacking energy: -173.716 Base-Backbone interact. energy: -1.788 local terms energy: -207.594437 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -54.181 Dist. restrs. and SS energy: -97.200 (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: 410 Temperature: 1.300000 Total energy: -566.634496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.634496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.434496 (E_RNA) where: Base-Base interactions energy: -317.648 where: short stacking energy: -118.501 Base-Backbone interact. energy: -1.350 local terms energy: -150.435682 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -672.847767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.847767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.647767 (E_RNA) where: Base-Base interactions energy: -388.752 where: short stacking energy: -156.041 Base-Backbone interact. energy: 0.293 local terms energy: -187.188675 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -938.467115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.467115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.667115 (E_RNA) where: Base-Base interactions energy: -572.215 where: short stacking energy: -246.567 Base-Backbone interact. energy: -0.100 local terms energy: -265.351892 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -73.670 Dist. restrs. and SS energy: -100.800 (S_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: 411 Temperature: 0.950000 Total energy: -926.532508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.532508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.132508 (E_RNA) where: Base-Base interactions energy: -558.272 where: short stacking energy: -235.986 Base-Backbone interact. energy: 0.106 local terms energy: -272.966607 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -82.759 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -910.433886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.433886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.633886 (E_RNA) where: Base-Base interactions energy: -532.654 where: short stacking energy: -236.739 Base-Backbone interact. energy: -0.017 local terms energy: -276.962668 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -79.990 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -875.045033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.045033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.845033 (E_RNA) where: Base-Base interactions energy: -525.157 where: short stacking energy: -218.881 Base-Backbone interact. energy: 0.222 local terms energy: -252.910310 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -67.423 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -801.075016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.075016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.275016 (E_RNA) where: Base-Base interactions energy: -469.397 where: short stacking energy: -202.578 Base-Backbone interact. energy: -0.683 local terms energy: -230.194542 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -63.383 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -794.981327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.981327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.181327 (E_RNA) where: Base-Base interactions energy: -469.883 where: short stacking energy: -209.761 Base-Backbone interact. energy: -0.282 local terms energy: -224.015376 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -66.505 Dist. restrs. and SS energy: -100.800 (S_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: 411 Temperature: 1.200000 Total energy: -683.838183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.838183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.038183 (E_RNA) where: Base-Base interactions energy: -376.665 where: short stacking energy: -154.908 Base-Backbone interact. energy: -1.327 local terms energy: -205.045747 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -705.300654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.300654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.900654 (E_RNA) where: Base-Base interactions energy: -407.073 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.487 local terms energy: -202.340754 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -600.068164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.068164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.068164 (E_RNA) where: Base-Base interactions energy: -325.421 where: short stacking energy: -129.115 Base-Backbone interact. energy: -0.806 local terms energy: -174.841144 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -651.134931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.134931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.134931 (E_RNA) where: Base-Base interactions energy: -371.332 where: short stacking energy: -145.315 Base-Backbone interact. energy: 0.384 local terms energy: -181.186676 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: -99.000 (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: 412 Temperature: 0.900000 Total energy: -942.127013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.127013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.927013 (E_RNA) where: Base-Base interactions energy: -574.166 where: short stacking energy: -263.062 Base-Backbone interact. energy: -0.080 local terms energy: -270.680644 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -59.143 flat angles P-C4'-P energy: -40.592 tors. eta vs tors. theta energy: -81.446 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -903.467564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.467564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.667564 (E_RNA) where: Base-Base interactions energy: -545.806 where: short stacking energy: -240.357 Base-Backbone interact. energy: -0.477 local terms energy: -256.384809 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -58.239 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -76.750 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -896.839722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.839722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.839722 (E_RNA) where: Base-Base interactions energy: -526.508 where: short stacking energy: -224.797 Base-Backbone interact. energy: 0.202 local terms energy: -271.533833 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -75.158 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -878.653585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.653585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.853585 (E_RNA) where: Base-Base interactions energy: -530.802 where: short stacking energy: -234.526 Base-Backbone interact. energy: -0.462 local terms energy: -246.589586 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -76.965 Dist. restrs. and SS energy: -100.800 (S_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: 412 Temperature: 1.100000 Total energy: -827.294892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.294892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.494892 (E_RNA) where: Base-Base interactions energy: -478.627 where: short stacking energy: -214.098 Base-Backbone interact. energy: -0.107 local terms energy: -247.760270 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -68.734 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -774.448497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.448497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.248497 (E_RNA) where: Base-Base interactions energy: -436.312 where: short stacking energy: -189.008 Base-Backbone interact. energy: 1.587 local terms energy: -242.524238 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -55.669 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -707.328656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.328656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.528656 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -175.090 Base-Backbone interact. energy: -0.852 local terms energy: -209.437223 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -58.533 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -679.448212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.448212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.648212 (E_RNA) where: Base-Base interactions energy: -387.493 where: short stacking energy: -179.649 Base-Backbone interact. energy: 0.694 local terms energy: -200.848512 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -606.218170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.218170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.418170 (E_RNA) where: Base-Base interactions energy: -318.064 where: short stacking energy: -132.529 Base-Backbone interact. energy: -0.386 local terms energy: -195.967634 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: -91.800 (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: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -570.198334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.198334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.198334 (E_RNA) where: Base-Base interactions energy: -297.074 where: short stacking energy: -119.492 Base-Backbone interact. energy: -0.614 local terms energy: -173.510255 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: -99.000 (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: 413 Temperature: 0.900000 Total energy: -943.743648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.743648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.943648 (E_RNA) where: Base-Base interactions energy: -572.049 where: short stacking energy: -238.236 Base-Backbone interact. energy: -0.890 local terms energy: -270.004471 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -55.429 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -78.486 Dist. restrs. and SS energy: -100.800 (S_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: 413 Temperature: 0.950000 Total energy: -923.555907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.555907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.555907 (E_RNA) where: Base-Base interactions energy: -565.692 where: short stacking energy: -237.751 Base-Backbone interact. energy: -0.207 local terms energy: -258.656993 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -70.088 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -888.574832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.574832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.774832 (E_RNA) where: Base-Base interactions energy: -530.437 where: short stacking energy: -222.338 Base-Backbone interact. energy: -0.284 local terms energy: -257.053780 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -70.205 Dist. restrs. and SS energy: -100.800 (S_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: 413 Temperature: 1.050000 Total energy: -882.634450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.634450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.634450 (E_RNA) where: Base-Base interactions energy: -529.798 where: short stacking energy: -227.741 Base-Backbone interact. energy: 3.082 local terms energy: -256.918613 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -78.434 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -858.291921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.291921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.091921 (E_RNA) where: Base-Base interactions energy: -520.765 where: short stacking energy: -237.366 Base-Backbone interact. energy: -0.123 local terms energy: -240.203987 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -77.567 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -796.323236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.323236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.523236 (E_RNA) where: Base-Base interactions energy: -478.935 where: short stacking energy: -208.447 Base-Backbone interact. energy: 1.863 local terms energy: -218.450821 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: -100.800 (S_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: 413 Temperature: 1.200000 Total energy: -738.273589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.273589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.273589 (E_RNA) where: Base-Base interactions energy: -406.187 where: short stacking energy: -176.826 Base-Backbone interact. energy: 0.126 local terms energy: -233.212783 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -60.394 Dist. restrs. and SS energy: -99.000 (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: 413 Temperature: 1.250000 Total energy: -653.347913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.347913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.947913 (E_RNA) where: Base-Base interactions energy: -360.736 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.648 local terms energy: -196.564505 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -595.267722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.267722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.867722 (E_RNA) where: Base-Base interactions energy: -330.927 where: short stacking energy: -130.595 Base-Backbone interact. energy: -0.262 local terms energy: -168.678973 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -560.427803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.427803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.227803 (E_RNA) where: Base-Base interactions energy: -290.256 where: short stacking energy: -121.555 Base-Backbone interact. energy: -0.401 local terms energy: -172.570759 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -921.866835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.866835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.066835 (E_RNA) where: Base-Base interactions energy: -546.995 where: short stacking energy: -236.737 Base-Backbone interact. energy: -0.566 local terms energy: -273.506241 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -59.012 flat angles P-C4'-P energy: -44.072 tors. eta vs tors. theta energy: -81.811 Dist. restrs. and SS energy: -100.800 (S_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: 414 Temperature: 0.950000 Total energy: -919.153959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.153959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.753959 (E_RNA) where: Base-Base interactions energy: -564.232 where: short stacking energy: -247.562 Base-Backbone interact. energy: 1.269 local terms energy: -260.790433 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -79.474 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -879.566134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.566134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.366134 (E_RNA) where: Base-Base interactions energy: -531.144 where: short stacking energy: -220.894 Base-Backbone interact. energy: 1.574 local terms energy: -252.796143 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -74.628 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -877.717400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.717400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.517400 (E_RNA) where: Base-Base interactions energy: -528.449 where: short stacking energy: -232.909 Base-Backbone interact. energy: -0.735 local terms energy: -251.333254 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -73.272 Dist. restrs. and SS energy: -97.200 (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: 414 Temperature: 1.100000 Total energy: -825.791957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.791957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.791957 (E_RNA) where: Base-Base interactions energy: -483.449 where: short stacking energy: -193.232 Base-Backbone interact. energy: -0.944 local terms energy: -242.399300 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -56.977 Dist. restrs. and SS energy: -99.000 (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: 414 Temperature: 1.150000 Total energy: -801.132623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.132623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.332623 (E_RNA) where: Base-Base interactions energy: -461.519 where: short stacking energy: -193.024 Base-Backbone interact. energy: -0.286 local terms energy: -238.527499 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -59.676 Dist. restrs. and SS energy: -100.800 (S_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: 414 Temperature: 1.200000 Total energy: -721.817331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.817331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.217331 (E_RNA) where: Base-Base interactions energy: -411.360 where: short stacking energy: -174.232 Base-Backbone interact. energy: 0.219 local terms energy: -217.076134 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -653.647679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.647679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.847679 (E_RNA) where: Base-Base interactions energy: -366.020 where: short stacking energy: -137.420 Base-Backbone interact. energy: -0.538 local terms energy: -186.289723 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -615.528685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.528685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.528685 (E_RNA) where: Base-Base interactions energy: -334.499 where: short stacking energy: -133.909 Base-Backbone interact. energy: 1.662 local terms energy: -183.691317 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -561.372791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.372791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.772791 (E_RNA) where: Base-Base interactions energy: -292.266 where: short stacking energy: -113.496 Base-Backbone interact. energy: -0.080 local terms energy: -175.426707 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -925.570105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.570105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.570105 (E_RNA) where: Base-Base interactions energy: -545.972 where: short stacking energy: -251.595 Base-Backbone interact. energy: -0.017 local terms energy: -280.581190 where: bonds (distance) C4'-P energy: -54.107 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -80.783 Dist. restrs. and SS energy: -99.000 (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: 415 Temperature: 0.950000 Total energy: -914.151299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.151299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.351299 (E_RNA) where: Base-Base interactions energy: -536.758 where: short stacking energy: -221.386 Base-Backbone interact. energy: -0.036 local terms energy: -276.557090 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -55.844 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -76.338 Dist. restrs. and SS energy: -100.800 (S_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: 415 Temperature: 1.000000 Total energy: -890.113277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.113277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.313277 (E_RNA) where: Base-Base interactions energy: -534.861 where: short stacking energy: -242.493 Base-Backbone interact. energy: -0.266 local terms energy: -254.186842 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -74.351 Dist. restrs. and SS energy: -100.800 (S_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: -861.562653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.562653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.762653 (E_RNA) where: Base-Base interactions energy: -515.691 where: short stacking energy: -220.899 Base-Backbone interact. energy: -0.092 local terms energy: -244.979126 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -69.025 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -871.580950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.580950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.580950 (E_RNA) where: Base-Base interactions energy: -527.513 where: short stacking energy: -228.456 Base-Backbone interact. energy: -0.466 local terms energy: -244.601909 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -73.349 Dist. restrs. and SS energy: -99.000 (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: 415 Temperature: 1.150000 Total energy: -792.788616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.788616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.988616 (E_RNA) where: Base-Base interactions energy: -469.621 where: short stacking energy: -209.762 Base-Backbone interact. energy: -0.389 local terms energy: -221.979004 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: -100.800 (S_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: 415 Temperature: 1.200000 Total energy: -692.678537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.678537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.478537 (E_RNA) where: Base-Base interactions energy: -374.190 where: short stacking energy: -174.367 Base-Backbone interact. energy: -0.497 local terms energy: -220.791588 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -60.577 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -638.656201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.656201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.256201 (E_RNA) where: Base-Base interactions energy: -348.004 where: short stacking energy: -143.248 Base-Backbone interact. energy: 1.001 local terms energy: -196.253945 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: -95.400 (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: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -667.905323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.905323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.705323 (E_RNA) where: Base-Base interactions energy: -393.596 where: short stacking energy: -157.307 Base-Backbone interact. energy: 3.662 local terms energy: -180.770771 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -576.055092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.055092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.055092 (E_RNA) where: Base-Base interactions energy: -305.822 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.364 local terms energy: -170.869414 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -939.378843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.378843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.378843 (E_RNA) where: Base-Base interactions energy: -548.093 where: short stacking energy: -228.602 Base-Backbone interact. energy: -0.465 local terms energy: -291.821506 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -86.031 Dist. restrs. and SS energy: -99.000 (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: 416 Temperature: 0.950000 Total energy: -907.903011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.903011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.103011 (E_RNA) where: Base-Base interactions energy: -543.156 where: short stacking energy: -230.878 Base-Backbone interact. energy: 0.118 local terms energy: -264.064515 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -74.582 Dist. restrs. and SS energy: -100.800 (S_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: 416 Temperature: 1.000000 Total energy: -917.719012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.719012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.719012 (E_RNA) where: Base-Base interactions energy: -561.931 where: short stacking energy: -237.256 Base-Backbone interact. energy: 0.663 local terms energy: -257.450752 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -78.046 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -857.634838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.634838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.434838 (E_RNA) where: Base-Base interactions energy: -518.732 where: short stacking energy: -212.313 Base-Backbone interact. energy: -0.234 local terms energy: -241.468612 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -873.605144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.605144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.805144 (E_RNA) where: Base-Base interactions energy: -522.831 where: short stacking energy: -225.643 Base-Backbone interact. energy: -0.574 local terms energy: -249.400780 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -73.685 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -879.631980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.631980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.831980 (E_RNA) where: Base-Base interactions energy: -529.332 where: short stacking energy: -226.842 Base-Backbone interact. energy: -0.716 local terms energy: -248.784263 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -79.385 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -645.322631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.322631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.122631 (E_RNA) where: Base-Base interactions energy: -344.998 where: short stacking energy: -150.941 Base-Backbone interact. energy: -0.163 local terms energy: -202.961390 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -660.592514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.592514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.792514 (E_RNA) where: Base-Base interactions energy: -348.951 where: short stacking energy: -153.043 Base-Backbone interact. energy: -0.199 local terms energy: -210.643125 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -596.846172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.846172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.046172 (E_RNA) where: Base-Base interactions energy: -316.395 where: short stacking energy: -128.641 Base-Backbone interact. energy: -0.811 local terms energy: -178.839909 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -599.737222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.737222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.137222 (E_RNA) where: Base-Base interactions energy: -327.408 where: short stacking energy: -136.899 Base-Backbone interact. energy: -0.339 local terms energy: -178.390224 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -945.050120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.050120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.250120 (E_RNA) where: Base-Base interactions energy: -572.611 where: short stacking energy: -248.035 Base-Backbone interact. energy: 0.923 local terms energy: -272.562381 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -80.661 Dist. restrs. and SS energy: -100.800 (S_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: 417 Temperature: 0.950000 Total energy: -922.403513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.403513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.203513 (E_RNA) where: Base-Base interactions energy: -563.880 where: short stacking energy: -238.359 Base-Backbone interact. energy: -0.166 local terms energy: -261.156543 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -77.796 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -907.505404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.505404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.505404 (E_RNA) where: Base-Base interactions energy: -548.890 where: short stacking energy: -230.789 Base-Backbone interact. energy: 0.114 local terms energy: -259.729404 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -42.484 tors. eta vs tors. theta energy: -79.487 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -862.593388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.593388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.593388 (E_RNA) where: Base-Base interactions energy: -525.398 where: short stacking energy: -219.016 Base-Backbone interact. energy: -1.073 local terms energy: -237.121973 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -864.194120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.194120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.394120 (E_RNA) where: Base-Base interactions energy: -522.333 where: short stacking energy: -235.811 Base-Backbone interact. energy: -0.085 local terms energy: -240.975291 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -74.898 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -852.809396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.809396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.609396 (E_RNA) where: Base-Base interactions energy: -528.999 where: short stacking energy: -206.948 Base-Backbone interact. energy: -0.806 local terms energy: -225.803585 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -66.958 Dist. restrs. and SS energy: -97.200 (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: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -666.437160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.437160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.437160 (E_RNA) where: Base-Base interactions energy: -336.684 where: short stacking energy: -156.336 Base-Backbone interact. energy: -0.029 local terms energy: -230.723700 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -613.513361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.513361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.313361 (E_RNA) where: Base-Base interactions energy: -336.146 where: short stacking energy: -148.015 Base-Backbone interact. energy: 7.031 local terms energy: -187.197556 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -558.055341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.055341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.655341 (E_RNA) where: Base-Base interactions energy: -278.704 where: short stacking energy: -114.787 Base-Backbone interact. energy: -1.184 local terms energy: -182.767335 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -572.371727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.371727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.971727 (E_RNA) where: Base-Base interactions energy: -315.377 where: short stacking energy: -135.016 Base-Backbone interact. energy: -0.576 local terms energy: -161.019296 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -931.380991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.380991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.580991 (E_RNA) where: Base-Base interactions energy: -556.590 where: short stacking energy: -247.997 Base-Backbone interact. energy: -0.052 local terms energy: -273.938303 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -59.225 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -79.423 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -938.390905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.390905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.390905 (E_RNA) where: Base-Base interactions energy: -574.945 where: short stacking energy: -247.095 Base-Backbone interact. energy: 0.926 local terms energy: -265.371534 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -84.440 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -903.337957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.337957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.537957 (E_RNA) where: Base-Base interactions energy: -542.325 where: short stacking energy: -243.797 Base-Backbone interact. energy: -0.415 local terms energy: -259.798041 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -84.934 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -880.853723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.853723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.053723 (E_RNA) where: Base-Base interactions energy: -530.508 where: short stacking energy: -213.236 Base-Backbone interact. energy: -0.355 local terms energy: -249.190338 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -72.606 Dist. restrs. and SS energy: -100.800 (S_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: 418 Temperature: 1.100000 Total energy: -867.423520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.423520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.423520 (E_RNA) where: Base-Base interactions energy: -525.700 where: short stacking energy: -223.139 Base-Backbone interact. energy: -1.289 local terms energy: -241.434991 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -75.493 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -820.071871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.071871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.271871 (E_RNA) where: Base-Base interactions energy: -487.059 where: short stacking energy: -197.244 Base-Backbone interact. energy: -0.180 local terms energy: -232.033453 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -68.503 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -654.093896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.093896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.093896 (E_RNA) where: Base-Base interactions energy: -340.077 where: short stacking energy: -152.934 Base-Backbone interact. energy: 0.038 local terms energy: -215.054689 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -628.315849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.315849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.515849 (E_RNA) where: Base-Base interactions energy: -330.868 where: short stacking energy: -133.239 Base-Backbone interact. energy: -1.926 local terms energy: -194.721699 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -569.962092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.962092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.162092 (E_RNA) where: Base-Base interactions energy: -306.128 where: short stacking energy: -127.219 Base-Backbone interact. energy: -1.384 local terms energy: -161.650795 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -562.388132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.388132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.988132 (E_RNA) where: Base-Base interactions energy: -274.174 where: short stacking energy: -114.637 Base-Backbone interact. energy: 0.998 local terms energy: -193.812109 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -933.561752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.561752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.561752 (E_RNA) where: Base-Base interactions energy: -556.175 where: short stacking energy: -245.618 Base-Backbone interact. energy: -0.040 local terms energy: -278.346651 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -80.447 Dist. restrs. and SS energy: -99.000 (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: 419 Temperature: 0.950000 Total energy: -916.958463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.958463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.958463 (E_RNA) where: Base-Base interactions energy: -547.728 where: short stacking energy: -243.206 Base-Backbone interact. energy: -0.219 local terms energy: -270.010720 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -84.404 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -896.464119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.464119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.664119 (E_RNA) where: Base-Base interactions energy: -548.091 where: short stacking energy: -244.814 Base-Backbone interact. energy: -0.098 local terms energy: -247.474779 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -77.786 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -886.577796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.577796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.777796 (E_RNA) where: Base-Base interactions energy: -532.710 where: short stacking energy: -233.937 Base-Backbone interact. energy: -0.870 local terms energy: -252.197344 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -77.870 Dist. restrs. and SS energy: -100.800 (S_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: -841.749129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.749129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.349129 (E_RNA) where: Base-Base interactions energy: -510.271 where: short stacking energy: -206.216 Base-Backbone interact. energy: -0.015 local terms energy: -236.063406 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -71.099 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -826.372384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.372384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.372384 (E_RNA) where: Base-Base interactions energy: -483.775 where: short stacking energy: -197.879 Base-Backbone interact. energy: -0.147 local terms energy: -243.450498 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -70.512 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -672.406153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.406153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.406153 (E_RNA) where: Base-Base interactions energy: -363.555 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.371 local terms energy: -209.480177 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: -99.000 (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: 419 Temperature: 1.250000 Total energy: -618.900419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.900419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.900419 (E_RNA) where: Base-Base interactions energy: -333.159 where: short stacking energy: -140.898 Base-Backbone interact. energy: -0.026 local terms energy: -186.715407 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: -99.000 (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: 419 Temperature: 1.300000 Total energy: -612.851610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.851610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.851610 (E_RNA) where: Base-Base interactions energy: -322.212 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.572 local terms energy: -191.067697 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -577.986010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.986010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.986010 (E_RNA) where: Base-Base interactions energy: -322.127 where: short stacking energy: -131.752 Base-Backbone interact. energy: 0.715 local terms energy: -157.574380 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: -99.000 (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: 420 Temperature: 0.900000 Total energy: -931.528330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.528330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.728330 (E_RNA) where: Base-Base interactions energy: -568.787 where: short stacking energy: -237.743 Base-Backbone interact. energy: -0.017 local terms energy: -261.925127 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -78.750 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -922.201479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.201479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.401479 (E_RNA) where: Base-Base interactions energy: -564.763 where: short stacking energy: -252.969 Base-Backbone interact. energy: 1.142 local terms energy: -257.780231 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -79.871 Dist. restrs. and SS energy: -100.800 (S_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: 420 Temperature: 1.000000 Total energy: -896.338639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.338639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.338639 (E_RNA) where: Base-Base interactions energy: -538.441 where: short stacking energy: -225.750 Base-Backbone interact. energy: -0.480 local terms energy: -258.418113 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -79.675 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -884.300140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.300140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.300140 (E_RNA) where: Base-Base interactions energy: -527.546 where: short stacking energy: -229.056 Base-Backbone interact. energy: -0.907 local terms energy: -256.847955 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -55.831 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -77.971 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -852.232303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.232303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.432303 (E_RNA) where: Base-Base interactions energy: -519.495 where: short stacking energy: -220.133 Base-Backbone interact. energy: -0.659 local terms energy: -231.279282 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -65.599 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -802.335468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.335468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.535468 (E_RNA) where: Base-Base interactions energy: -473.376 where: short stacking energy: -200.355 Base-Backbone interact. energy: -1.150 local terms energy: -227.009730 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -63.491 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -662.455540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.455540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.655540 (E_RNA) where: Base-Base interactions energy: -362.638 where: short stacking energy: -167.432 Base-Backbone interact. energy: 3.148 local terms energy: -202.165703 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -637.986945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.986945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.986945 (E_RNA) where: Base-Base interactions energy: -342.492 where: short stacking energy: -136.322 Base-Backbone interact. energy: -1.762 local terms energy: -194.733014 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: -99.000 (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: 420 Temperature: 1.300000 Total energy: -594.929387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.929387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.929387 (E_RNA) where: Base-Base interactions energy: -321.931 where: short stacking energy: -127.135 Base-Backbone interact. energy: -1.132 local terms energy: -172.866356 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -551.019513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.019513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.819513 (E_RNA) where: Base-Base interactions energy: -292.581 where: short stacking energy: -116.745 Base-Backbone interact. energy: 0.034 local terms energy: -161.272632 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -957.940995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.940995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.140995 (E_RNA) where: Base-Base interactions energy: -589.732 where: short stacking energy: -258.249 Base-Backbone interact. energy: -0.069 local terms energy: -267.339926 where: bonds (distance) C4'-P energy: -51.826 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -77.948 Dist. restrs. and SS energy: -100.800 (S_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: 421 Temperature: 0.950000 Total energy: -899.051355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.051355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.251355 (E_RNA) where: Base-Base interactions energy: -533.176 where: short stacking energy: -234.616 Base-Backbone interact. energy: -0.725 local terms energy: -264.350215 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -75.471 Dist. restrs. and SS energy: -100.800 (S_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: 421 Temperature: 1.000000 Total energy: -896.662107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.662107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.662107 (E_RNA) where: Base-Base interactions energy: -540.996 where: short stacking energy: -230.623 Base-Backbone interact. energy: -0.187 local terms energy: -256.479199 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -77.659 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -861.399479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.399479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.399479 (E_RNA) where: Base-Base interactions energy: -518.921 where: short stacking energy: -228.534 Base-Backbone interact. energy: 0.718 local terms energy: -244.196717 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -67.058 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -843.407408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.407408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.407408 (E_RNA) where: Base-Base interactions energy: -498.771 where: short stacking energy: -202.468 Base-Backbone interact. energy: -0.868 local terms energy: -244.768639 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -67.350 Dist. restrs. and SS energy: -99.000 (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: 421 Temperature: 1.150000 Total energy: -795.417172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.417172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.217172 (E_RNA) where: Base-Base interactions energy: -470.749 where: short stacking energy: -194.414 Base-Backbone interact. energy: -0.215 local terms energy: -227.253838 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -65.076 Dist. restrs. and SS energy: -97.200 (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: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -639.005681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.005681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.005681 (E_RNA) where: Base-Base interactions energy: -357.738 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.872 local terms energy: -181.395974 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: -99.000 (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: 421 Temperature: 1.250000 Total energy: -615.633136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.633136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.833136 (E_RNA) where: Base-Base interactions energy: -350.030 where: short stacking energy: -137.982 Base-Backbone interact. energy: -1.450 local terms energy: -172.352938 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -641.358224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.358224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.358224 (E_RNA) where: Base-Base interactions energy: -361.770 where: short stacking energy: -151.066 Base-Backbone interact. energy: -1.320 local terms energy: -179.268239 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -572.359544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.359544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.559544 (E_RNA) where: Base-Base interactions energy: -297.108 where: short stacking energy: -125.298 Base-Backbone interact. energy: -1.822 local terms energy: -181.629224 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: -91.800 (S_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: 422 Temperature: 0.900000 Total energy: -939.966573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.966573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.166573 (E_RNA) where: Base-Base interactions energy: -567.958 where: short stacking energy: -248.328 Base-Backbone interact. energy: -0.026 local terms energy: -271.181779 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -79.864 Dist. restrs. and SS energy: -100.800 (S_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: 422 Temperature: 0.950000 Total energy: -904.984235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.984235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.184235 (E_RNA) where: Base-Base interactions energy: -548.219 where: short stacking energy: -233.029 Base-Backbone interact. energy: -0.440 local terms energy: -255.524545 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -74.503 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -895.996720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.996720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.996720 (E_RNA) where: Base-Base interactions energy: -544.342 where: short stacking energy: -222.601 Base-Backbone interact. energy: -0.792 local terms energy: -251.863110 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -73.000 Dist. restrs. and SS energy: -99.000 (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: 422 Temperature: 1.050000 Total energy: -901.971412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.971412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.771412 (E_RNA) where: Base-Base interactions energy: -547.279 where: short stacking energy: -226.506 Base-Backbone interact. energy: -0.818 local terms energy: -256.675173 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -73.169 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -847.635628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.635628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.835628 (E_RNA) where: Base-Base interactions energy: -509.733 where: short stacking energy: -211.687 Base-Backbone interact. energy: 0.288 local terms energy: -237.391330 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -74.274 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -815.170460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.170460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.570460 (E_RNA) where: Base-Base interactions energy: -490.254 where: short stacking energy: -215.092 Base-Backbone interact. energy: 0.366 local terms energy: -231.681628 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -70.496 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -650.685159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.685159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.285159 (E_RNA) where: Base-Base interactions energy: -367.236 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.667 local terms energy: -187.382237 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -681.037828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.037828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.037828 (E_RNA) where: Base-Base interactions energy: -377.704 where: short stacking energy: -170.941 Base-Backbone interact. energy: 0.445 local terms energy: -204.778207 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: -99.000 (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: 422 Temperature: 1.300000 Total energy: -618.427444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.427444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.227444 (E_RNA) where: Base-Base interactions energy: -352.241 where: short stacking energy: -141.181 Base-Backbone interact. energy: -1.246 local terms energy: -167.740130 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -579.837468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.837468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.837468 (E_RNA) where: Base-Base interactions energy: -298.503 where: short stacking energy: -115.639 Base-Backbone interact. energy: -1.263 local terms energy: -181.071516 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: -99.000 (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: 423 Temperature: 0.900000 Total energy: -948.402284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.402284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.602284 (E_RNA) where: Base-Base interactions energy: -578.593 where: short stacking energy: -256.143 Base-Backbone interact. energy: -0.820 local terms energy: -268.189033 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -81.905 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -908.666575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.666575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.666575 (E_RNA) where: Base-Base interactions energy: -554.902 where: short stacking energy: -236.965 Base-Backbone interact. energy: 0.020 local terms energy: -254.785055 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -74.810 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -884.784314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.784314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.584314 (E_RNA) where: Base-Base interactions energy: -537.652 where: short stacking energy: -235.729 Base-Backbone interact. energy: -0.281 local terms energy: -249.651838 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -76.378 Dist. restrs. and SS energy: -97.200 (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: 423 Temperature: 1.050000 Total energy: -883.464201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.464201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.264201 (E_RNA) where: Base-Base interactions energy: -538.290 where: short stacking energy: -216.108 Base-Backbone interact. energy: -0.341 local terms energy: -247.633167 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -72.067 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -835.717604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.717604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.517604 (E_RNA) where: Base-Base interactions energy: -508.642 where: short stacking energy: -207.766 Base-Backbone interact. energy: -1.256 local terms energy: -228.619150 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -72.911 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -825.149876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.149876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.149876 (E_RNA) where: Base-Base interactions energy: -468.713 where: short stacking energy: -209.233 Base-Backbone interact. energy: -0.134 local terms energy: -257.303427 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -71.572 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -665.915762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.915762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.915762 (E_RNA) where: Base-Base interactions energy: -367.059 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.288 local terms energy: -199.568688 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -637.922112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.922112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.722112 (E_RNA) where: Base-Base interactions energy: -358.307 where: short stacking energy: -132.121 Base-Backbone interact. energy: -1.822 local terms energy: -180.593285 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: -97.200 (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: 423 Temperature: 1.300000 Total energy: -605.237580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.237580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.437580 (E_RNA) where: Base-Base interactions energy: -323.215 where: short stacking energy: -127.624 Base-Backbone interact. energy: 0.354 local terms energy: -190.576681 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -562.245520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.245520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.245520 (E_RNA) where: Base-Base interactions energy: -288.021 where: short stacking energy: -115.941 Base-Backbone interact. energy: 0.427 local terms energy: -175.652105 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: -99.000 (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: 424 Temperature: 0.900000 Total energy: -921.555507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.555507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.755507 (E_RNA) where: Base-Base interactions energy: -542.524 where: short stacking energy: -250.288 Base-Backbone interact. energy: -0.033 local terms energy: -278.198262 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -84.646 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -915.152229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.152229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.952229 (E_RNA) where: Base-Base interactions energy: -571.036 where: short stacking energy: -236.837 Base-Backbone interact. energy: 0.792 local terms energy: -247.708304 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -74.022 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -918.289022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.289022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.489022 (E_RNA) where: Base-Base interactions energy: -558.647 where: short stacking energy: -237.352 Base-Backbone interact. energy: 0.035 local terms energy: -258.876626 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -76.353 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -878.783707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.783707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.783707 (E_RNA) where: Base-Base interactions energy: -541.578 where: short stacking energy: -216.746 Base-Backbone interact. energy: -1.361 local terms energy: -236.844451 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -73.764 Dist. restrs. and SS energy: -99.000 (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: 424 Temperature: 1.100000 Total energy: -854.708709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.708709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.908709 (E_RNA) where: Base-Base interactions energy: -509.874 where: short stacking energy: -215.177 Base-Backbone interact. energy: -0.512 local terms energy: -243.522760 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -70.362 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -835.174845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.174845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.174845 (E_RNA) where: Base-Base interactions energy: -515.077 where: short stacking energy: -223.639 Base-Backbone interact. energy: -1.766 local terms energy: -219.331863 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -69.560 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -688.981561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.981561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.581561 (E_RNA) where: Base-Base interactions energy: -402.271 where: short stacking energy: -168.290 Base-Backbone interact. energy: -1.071 local terms energy: -190.239259 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -672.648092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.648092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.648092 (E_RNA) where: Base-Base interactions energy: -371.479 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.744 local terms energy: -201.424938 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -594.375862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.375862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.375862 (E_RNA) where: Base-Base interactions energy: -305.252 where: short stacking energy: -130.218 Base-Backbone interact. energy: -1.112 local terms energy: -189.012242 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -600.238853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.238853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.038853 (E_RNA) where: Base-Base interactions energy: -298.212 where: short stacking energy: -124.062 Base-Backbone interact. energy: -0.773 local terms energy: -204.053422 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -929.983834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.983834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.983834 (E_RNA) where: Base-Base interactions energy: -557.321 where: short stacking energy: -243.507 Base-Backbone interact. energy: -0.109 local terms energy: -273.554166 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -82.605 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -904.796626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.796626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.996626 (E_RNA) where: Base-Base interactions energy: -531.919 where: short stacking energy: -224.011 Base-Backbone interact. energy: -0.144 local terms energy: -271.933552 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -76.938 Dist. restrs. and SS energy: -100.800 (S_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: 425 Temperature: 1.000000 Total energy: -886.096966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.096966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.896966 (E_RNA) where: Base-Base interactions energy: -520.300 where: short stacking energy: -223.004 Base-Backbone interact. energy: 0.763 local terms energy: -269.359900 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -73.541 Dist. restrs. and SS energy: -97.200 (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: 425 Temperature: 1.050000 Total energy: -865.654300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.654300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.854300 (E_RNA) where: Base-Base interactions energy: -506.389 where: short stacking energy: -219.098 Base-Backbone interact. energy: -1.025 local terms energy: -257.439778 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -73.349 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -875.309151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.309151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.309151 (E_RNA) where: Base-Base interactions energy: -535.509 where: short stacking energy: -234.137 Base-Backbone interact. energy: 0.288 local terms energy: -241.088474 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -71.591 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -813.092124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.092124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.292124 (E_RNA) where: Base-Base interactions energy: -462.786 where: short stacking energy: -192.190 Base-Backbone interact. energy: -0.698 local terms energy: -248.808131 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -63.984 Dist. restrs. and SS energy: -100.800 (S_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: 425 Temperature: 1.200000 Total energy: -703.252517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.252517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.252517 (E_RNA) where: Base-Base interactions energy: -388.266 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.849 local terms energy: -215.137572 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: -99.000 (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: 425 Temperature: 1.250000 Total energy: -650.111338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.111338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.911338 (E_RNA) where: Base-Base interactions energy: -366.809 where: short stacking energy: -140.969 Base-Backbone interact. energy: 2.389 local terms energy: -188.490916 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -596.028468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.028468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.028468 (E_RNA) where: Base-Base interactions energy: -309.440 where: short stacking energy: -137.145 Base-Backbone interact. energy: -0.331 local terms energy: -187.257876 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -594.696444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.696444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.896444 (E_RNA) where: Base-Base interactions energy: -322.038 where: short stacking energy: -133.380 Base-Backbone interact. energy: -3.112 local terms energy: -168.746412 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: -100.800 (S_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: 426 Temperature: 0.900000 Total energy: -922.907731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.907731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.107731 (E_RNA) where: Base-Base interactions energy: -551.509 where: short stacking energy: -243.817 Base-Backbone interact. energy: 0.183 local terms energy: -270.781747 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -80.943 Dist. restrs. and SS energy: -100.800 (S_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: 426 Temperature: 0.950000 Total energy: -900.606236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.606236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.606236 (E_RNA) where: Base-Base interactions energy: -540.537 where: short stacking energy: -229.898 Base-Backbone interact. energy: -1.048 local terms energy: -260.020912 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -75.154 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -871.669104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.669104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.869104 (E_RNA) where: Base-Base interactions energy: -520.201 where: short stacking energy: -221.073 Base-Backbone interact. energy: 0.266 local terms energy: -250.934118 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -72.419 Dist. restrs. and SS energy: -100.800 (S_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: 426 Temperature: 1.050000 Total energy: -873.243645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.243645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.243645 (E_RNA) where: Base-Base interactions energy: -545.327 where: short stacking energy: -232.059 Base-Backbone interact. energy: -0.655 local terms energy: -228.262004 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -73.581 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -860.937509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.937509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.937509 (E_RNA) where: Base-Base interactions energy: -512.385 where: short stacking energy: -220.593 Base-Backbone interact. energy: -0.484 local terms energy: -249.068289 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -75.860 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -788.528690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.528690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.528690 (E_RNA) where: Base-Base interactions energy: -478.909 where: short stacking energy: -185.696 Base-Backbone interact. energy: -0.486 local terms energy: -210.134100 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -63.675 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -722.165393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.165393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.365393 (E_RNA) where: Base-Base interactions energy: -406.317 where: short stacking energy: -179.178 Base-Backbone interact. energy: -1.105 local terms energy: -213.942672 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -58.752 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -634.314001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.314001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.314001 (E_RNA) where: Base-Base interactions energy: -341.276 where: short stacking energy: -143.792 Base-Backbone interact. energy: -0.364 local terms energy: -193.674384 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -608.868991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.868991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.468991 (E_RNA) where: Base-Base interactions energy: -345.596 where: short stacking energy: -150.526 Base-Backbone interact. energy: 0.277 local terms energy: -168.150284 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -583.973852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.973852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.773852 (E_RNA) where: Base-Base interactions energy: -311.759 where: short stacking energy: -123.140 Base-Backbone interact. energy: -0.663 local terms energy: -174.351126 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -923.439919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.439919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.639919 (E_RNA) where: Base-Base interactions energy: -561.704 where: short stacking energy: -246.951 Base-Backbone interact. energy: -0.085 local terms energy: -260.851544 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -73.126 Dist. restrs. and SS energy: -100.800 (S_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: -911.599403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.599403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.399403 (E_RNA) where: Base-Base interactions energy: -547.998 where: short stacking energy: -238.087 Base-Backbone interact. energy: -0.221 local terms energy: -266.180515 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -79.239 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -890.583773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.583773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.783773 (E_RNA) where: Base-Base interactions energy: -528.571 where: short stacking energy: -238.640 Base-Backbone interact. energy: -1.108 local terms energy: -260.104071 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -81.300 Dist. restrs. and SS energy: -100.800 (S_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: 427 Temperature: 1.050000 Total energy: -890.710959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.710959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.710959 (E_RNA) where: Base-Base interactions energy: -529.728 where: short stacking energy: -199.865 Base-Backbone interact. energy: -0.245 local terms energy: -261.737772 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -71.225 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -869.685318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.685318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.885318 (E_RNA) where: Base-Base interactions energy: -526.135 where: short stacking energy: -216.895 Base-Backbone interact. energy: -0.165 local terms energy: -242.584628 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -69.783 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -777.154257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.154257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.554257 (E_RNA) where: Base-Base interactions energy: -455.658 where: short stacking energy: -204.533 Base-Backbone interact. energy: -1.671 local terms energy: -226.225372 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -62.157 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -717.731346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.731346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.531346 (E_RNA) where: Base-Base interactions energy: -410.333 where: short stacking energy: -178.384 Base-Backbone interact. energy: 0.545 local terms energy: -210.743199 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -620.961438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.961438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.761438 (E_RNA) where: Base-Base interactions energy: -334.649 where: short stacking energy: -158.010 Base-Backbone interact. energy: 0.146 local terms energy: -189.258822 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -628.082738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.082738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.282738 (E_RNA) where: Base-Base interactions energy: -343.598 where: short stacking energy: -148.496 Base-Backbone interact. energy: -0.487 local terms energy: -183.197728 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -547.211804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.211804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.411804 (E_RNA) where: Base-Base interactions energy: -286.855 where: short stacking energy: -120.279 Base-Backbone interact. energy: -0.642 local terms energy: -158.914878 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: -100.800 (S_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: 428 Temperature: 0.900000 Total energy: -932.708928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.708928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.508928 (E_RNA) where: Base-Base interactions energy: -554.309 where: short stacking energy: -252.373 Base-Backbone interact. energy: 1.821 local terms energy: -283.021234 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -81.228 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -919.030291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.030291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.630291 (E_RNA) where: Base-Base interactions energy: -548.845 where: short stacking energy: -233.006 Base-Backbone interact. energy: -0.407 local terms energy: -274.378262 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -42.429 tors. eta vs tors. theta energy: -78.192 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -903.020768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.020768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.220768 (E_RNA) where: Base-Base interactions energy: -541.557 where: short stacking energy: -226.209 Base-Backbone interact. energy: -0.347 local terms energy: -260.316333 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -76.112 Dist. restrs. and SS energy: -100.800 (S_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: 428 Temperature: 1.050000 Total energy: -856.898197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.898197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.098197 (E_RNA) where: Base-Base interactions energy: -502.134 where: short stacking energy: -211.786 Base-Backbone interact. energy: -0.396 local terms energy: -253.568530 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -73.991 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -854.477626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.477626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.677626 (E_RNA) where: Base-Base interactions energy: -511.209 where: short stacking energy: -207.859 Base-Backbone interact. energy: -0.283 local terms energy: -242.184967 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -62.145 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -802.266296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.266296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.066296 (E_RNA) where: Base-Base interactions energy: -472.297 where: short stacking energy: -209.313 Base-Backbone interact. energy: -1.691 local terms energy: -231.077959 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -66.607 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -734.954086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.954086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.554086 (E_RNA) where: Base-Base interactions energy: -418.191 where: short stacking energy: -184.919 Base-Backbone interact. energy: -1.191 local terms energy: -220.172018 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -626.645254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.645254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.845254 (E_RNA) where: Base-Base interactions energy: -322.164 where: short stacking energy: -153.416 Base-Backbone interact. energy: -0.441 local terms energy: -203.240482 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -587.488539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.488539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.688539 (E_RNA) where: Base-Base interactions energy: -310.655 where: short stacking energy: -133.394 Base-Backbone interact. energy: -0.897 local terms energy: -175.136664 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -559.298603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.298603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.498603 (E_RNA) where: Base-Base interactions energy: -294.059 where: short stacking energy: -120.677 Base-Backbone interact. energy: -0.311 local terms energy: -164.129050 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: -100.800 (S_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: 429 Temperature: 0.900000 Total energy: -923.134086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.134086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.134086 (E_RNA) where: Base-Base interactions energy: -548.916 where: short stacking energy: -240.181 Base-Backbone interact. energy: -0.599 local terms energy: -274.618157 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -79.077 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -908.473946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.473946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.673946 (E_RNA) where: Base-Base interactions energy: -545.929 where: short stacking energy: -243.117 Base-Backbone interact. energy: -0.094 local terms energy: -261.650946 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -74.639 Dist. restrs. and SS energy: -100.800 (S_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: 429 Temperature: 1.000000 Total energy: -898.399173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.399173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.199173 (E_RNA) where: Base-Base interactions energy: -547.977 where: short stacking energy: -251.592 Base-Backbone interact. energy: 0.528 local terms energy: -253.750227 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -79.352 Dist. restrs. and SS energy: -97.200 (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: 429 Temperature: 1.050000 Total energy: -861.547179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.547179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.547179 (E_RNA) where: Base-Base interactions energy: -511.856 where: short stacking energy: -234.649 Base-Backbone interact. energy: -0.063 local terms energy: -250.628221 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -80.931 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -841.953714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.953714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.153714 (E_RNA) where: Base-Base interactions energy: -506.019 where: short stacking energy: -209.214 Base-Backbone interact. energy: -0.529 local terms energy: -234.605907 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -75.011 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -786.196520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.196520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.396520 (E_RNA) where: Base-Base interactions energy: -461.290 where: short stacking energy: -201.118 Base-Backbone interact. energy: -0.886 local terms energy: -223.220158 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -56.759 Dist. restrs. and SS energy: -100.800 (S_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: 429 Temperature: 1.200000 Total energy: -744.410307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.410307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.610307 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -184.693 Base-Backbone interact. energy: -0.275 local terms energy: -208.876248 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -604.598636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.598636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.598636 (E_RNA) where: Base-Base interactions energy: -319.915 where: short stacking energy: -143.363 Base-Backbone interact. energy: -0.019 local terms energy: -185.665400 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -612.382053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.382053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.182053 (E_RNA) where: Base-Base interactions energy: -317.250 where: short stacking energy: -132.952 Base-Backbone interact. energy: -1.616 local terms energy: -196.316573 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -552.822557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.822557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.622557 (E_RNA) where: Base-Base interactions energy: -288.377 where: short stacking energy: -123.160 Base-Backbone interact. energy: -0.592 local terms energy: -166.652915 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -11.382 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -918.979209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.979209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.779209 (E_RNA) where: Base-Base interactions energy: -558.108 where: short stacking energy: -248.400 Base-Backbone interact. energy: -0.319 local terms energy: -263.352145 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -73.670 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -929.625936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.625936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.825936 (E_RNA) where: Base-Base interactions energy: -550.474 where: short stacking energy: -238.405 Base-Backbone interact. energy: -1.121 local terms energy: -277.230947 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -57.050 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -77.268 Dist. restrs. and SS energy: -100.800 (S_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: 430 Temperature: 1.000000 Total energy: -870.730471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.730471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.530471 (E_RNA) where: Base-Base interactions energy: -516.846 where: short stacking energy: -218.167 Base-Backbone interact. energy: -0.042 local terms energy: -256.641835 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -43.003 tors. eta vs tors. theta energy: -73.723 Dist. restrs. and SS energy: -97.200 (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: 430 Temperature: 1.050000 Total energy: -882.194456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.194456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.394456 (E_RNA) where: Base-Base interactions energy: -522.683 where: short stacking energy: -236.749 Base-Backbone interact. energy: -1.130 local terms energy: -257.581159 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -74.204 Dist. restrs. and SS energy: -100.800 (S_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: 430 Temperature: 1.100000 Total energy: -870.832816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.832816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.632816 (E_RNA) where: Base-Base interactions energy: -526.577 where: short stacking energy: -219.821 Base-Backbone interact. energy: 2.767 local terms energy: -249.823437 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -71.177 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -769.377665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.377665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.577665 (E_RNA) where: Base-Base interactions energy: -456.797 where: short stacking energy: -183.576 Base-Backbone interact. energy: -0.969 local terms energy: -210.811487 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -53.563 Dist. restrs. and SS energy: -100.800 (S_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: 430 Temperature: 1.200000 Total energy: -681.715445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.715445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.515445 (E_RNA) where: Base-Base interactions energy: -376.038 where: short stacking energy: -146.062 Base-Backbone interact. energy: -0.637 local terms energy: -207.840887 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -618.313275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.313275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.513275 (E_RNA) where: Base-Base interactions energy: -339.452 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.443 local terms energy: -186.618199 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: -91.800 (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: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -606.847565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.847565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.447565 (E_RNA) where: Base-Base interactions energy: -314.149 where: short stacking energy: -140.298 Base-Backbone interact. energy: -0.284 local terms energy: -197.015503 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -541.544507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.544507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.544507 (E_RNA) where: Base-Base interactions energy: -281.994 where: short stacking energy: -108.426 Base-Backbone interact. energy: -0.590 local terms energy: -159.960812 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: -99.000 (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: 431 Temperature: 0.900000 Total energy: -934.208829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.208829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.408829 (E_RNA) where: Base-Base interactions energy: -558.434 where: short stacking energy: -239.290 Base-Backbone interact. energy: -0.222 local terms energy: -274.753284 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -78.210 Dist. restrs. and SS energy: -100.800 (S_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: -924.625583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.625583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.825583 (E_RNA) where: Base-Base interactions energy: -557.160 where: short stacking energy: -238.332 Base-Backbone interact. energy: -0.484 local terms energy: -266.181778 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -82.090 Dist. restrs. and SS energy: -100.800 (S_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: 431 Temperature: 1.000000 Total energy: -912.018638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.018638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.218638 (E_RNA) where: Base-Base interactions energy: -549.264 where: short stacking energy: -237.122 Base-Backbone interact. energy: -0.891 local terms energy: -261.064448 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -80.315 Dist. restrs. and SS energy: -100.800 (S_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: 431 Temperature: 1.050000 Total energy: -878.988478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.988478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.188478 (E_RNA) where: Base-Base interactions energy: -533.084 where: short stacking energy: -238.157 Base-Backbone interact. energy: 1.416 local terms energy: -246.520917 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -72.667 Dist. restrs. and SS energy: -100.800 (S_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: -860.742685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.742685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.742685 (E_RNA) where: Base-Base interactions energy: -502.846 where: short stacking energy: -220.006 Base-Backbone interact. energy: 0.202 local terms energy: -259.098146 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -78.278 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -769.103037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.103037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.103037 (E_RNA) where: Base-Base interactions energy: -442.050 where: short stacking energy: -194.148 Base-Backbone interact. energy: 0.518 local terms energy: -228.571012 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -62.958 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -712.475868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.475868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.675868 (E_RNA) where: Base-Base interactions energy: -391.410 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.527 local terms energy: -219.739069 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -649.100932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.100932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.100932 (E_RNA) where: Base-Base interactions energy: -357.642 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.199 local terms energy: -192.260032 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -627.366123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.366123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.566123 (E_RNA) where: Base-Base interactions energy: -319.281 where: short stacking energy: -133.330 Base-Backbone interact. energy: -1.293 local terms energy: -205.992175 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -579.682262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.682262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.682262 (E_RNA) where: Base-Base interactions energy: -324.950 where: short stacking energy: -132.863 Base-Backbone interact. energy: -1.590 local terms energy: -154.142272 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -947.501782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.501782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.701782 (E_RNA) where: Base-Base interactions energy: -574.053 where: short stacking energy: -249.823 Base-Backbone interact. energy: -0.084 local terms energy: -272.564844 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -81.656 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -929.428294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.428294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.428294 (E_RNA) where: Base-Base interactions energy: -556.057 where: short stacking energy: -252.398 Base-Backbone interact. energy: -0.507 local terms energy: -273.863575 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -82.149 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -890.097128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.097128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.297128 (E_RNA) where: Base-Base interactions energy: -534.792 where: short stacking energy: -243.086 Base-Backbone interact. energy: -0.105 local terms energy: -254.400793 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -76.656 Dist. restrs. and SS energy: -100.800 (S_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: 432 Temperature: 1.050000 Total energy: -888.379816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.379816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.579816 (E_RNA) where: Base-Base interactions energy: -527.837 where: short stacking energy: -233.267 Base-Backbone interact. energy: -0.236 local terms energy: -259.507395 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -80.199 Dist. restrs. and SS energy: -100.800 (S_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: -832.921086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.921086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.121086 (E_RNA) where: Base-Base interactions energy: -500.063 where: short stacking energy: -197.400 Base-Backbone interact. energy: -0.798 local terms energy: -231.259924 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -71.219 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -803.179339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.179339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.779339 (E_RNA) where: Base-Base interactions energy: -475.975 where: short stacking energy: -208.252 Base-Backbone interact. energy: 0.342 local terms energy: -232.146004 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -72.270 Dist. restrs. and SS energy: -95.400 (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: 432 Temperature: 1.200000 Total energy: -703.112429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.112429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.912429 (E_RNA) where: Base-Base interactions energy: -388.991 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.538 local terms energy: -216.384083 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -626.053137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.053137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.053137 (E_RNA) where: Base-Base interactions energy: -336.778 where: short stacking energy: -135.981 Base-Backbone interact. energy: -0.419 local terms energy: -189.856760 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -623.252027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.252027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.452027 (E_RNA) where: Base-Base interactions energy: -324.895 where: short stacking energy: -127.063 Base-Backbone interact. energy: -0.154 local terms energy: -197.403052 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -563.317095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.317095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.917095 (E_RNA) where: Base-Base interactions energy: -291.011 where: short stacking energy: -117.680 Base-Backbone interact. energy: -0.468 local terms energy: -176.438089 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -944.929887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.929887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.729887 (E_RNA) where: Base-Base interactions energy: -572.727 where: short stacking energy: -253.737 Base-Backbone interact. energy: -0.152 local terms energy: -274.851233 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -47.187 tors. eta vs tors. theta energy: -87.231 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -928.523018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.523018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.323018 (E_RNA) where: Base-Base interactions energy: -562.736 where: short stacking energy: -228.573 Base-Backbone interact. energy: -0.294 local terms energy: -268.292712 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -81.502 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -880.035940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.035940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.035940 (E_RNA) where: Base-Base interactions energy: -539.828 where: short stacking energy: -248.036 Base-Backbone interact. energy: -0.388 local terms energy: -240.819872 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -79.008 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -876.019257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.019257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.019257 (E_RNA) where: Base-Base interactions energy: -514.263 where: short stacking energy: -240.598 Base-Backbone interact. energy: -0.519 local terms energy: -262.236833 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -75.620 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -866.965638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.965638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.165638 (E_RNA) where: Base-Base interactions energy: -529.626 where: short stacking energy: -234.035 Base-Backbone interact. energy: -0.691 local terms energy: -235.848626 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -72.675 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -803.378952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.378952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.978952 (E_RNA) where: Base-Base interactions energy: -477.017 where: short stacking energy: -193.844 Base-Backbone interact. energy: -0.629 local terms energy: -230.333390 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -59.032 Dist. restrs. and SS energy: -95.400 (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: 433 Temperature: 1.200000 Total energy: -700.290613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.290613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.090613 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.972 local terms energy: -201.229923 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -632.508569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.508569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.508569 (E_RNA) where: Base-Base interactions energy: -340.040 where: short stacking energy: -138.646 Base-Backbone interact. energy: -1.323 local terms energy: -192.146217 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: -99.000 (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: 433 Temperature: 1.300000 Total energy: -598.035144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.035144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.035144 (E_RNA) where: Base-Base interactions energy: -332.614 where: short stacking energy: -126.606 Base-Backbone interact. energy: -1.502 local terms energy: -164.918510 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -558.734147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.734147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.134147 (E_RNA) where: Base-Base interactions energy: -295.455 where: short stacking energy: -129.592 Base-Backbone interact. energy: 0.583 local terms energy: -170.261999 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -938.469877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.469877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.669877 (E_RNA) where: Base-Base interactions energy: -577.565 where: short stacking energy: -233.835 Base-Backbone interact. energy: 0.101 local terms energy: -260.205599 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -77.148 Dist. restrs. and SS energy: -100.800 (S_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: 434 Temperature: 0.950000 Total energy: -926.105820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.105820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.105820 (E_RNA) where: Base-Base interactions energy: -565.798 where: short stacking energy: -246.386 Base-Backbone interact. energy: -0.474 local terms energy: -260.833961 where: bonds (distance) C4'-P energy: -53.653 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -78.800 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -897.607788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.607788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.807788 (E_RNA) where: Base-Base interactions energy: -543.720 where: short stacking energy: -238.095 Base-Backbone interact. energy: 0.147 local terms energy: -253.235206 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -75.940 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -883.272159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.272159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.472159 (E_RNA) where: Base-Base interactions energy: -530.735 where: short stacking energy: -240.481 Base-Backbone interact. energy: 0.705 local terms energy: -252.442005 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -75.018 Dist. restrs. and SS energy: -100.800 (S_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: -873.285215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.285215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.485216 (E_RNA) where: Base-Base interactions energy: -519.920 where: short stacking energy: -231.844 Base-Backbone interact. energy: -0.606 local terms energy: -251.958905 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -76.718 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -821.244266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.244266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.244266 (E_RNA) where: Base-Base interactions energy: -490.745 where: short stacking energy: -198.555 Base-Backbone interact. energy: -0.787 local terms energy: -230.712832 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -62.856 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -655.515030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.515030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.515030 (E_RNA) where: Base-Base interactions energy: -344.332 where: short stacking energy: -155.056 Base-Backbone interact. energy: 0.840 local terms energy: -213.023509 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -629.417080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.417080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.217080 (E_RNA) where: Base-Base interactions energy: -338.675 where: short stacking energy: -143.011 Base-Backbone interact. energy: -0.452 local terms energy: -193.090261 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -627.854836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.854836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.654836 (E_RNA) where: Base-Base interactions energy: -326.528 where: short stacking energy: -140.527 Base-Backbone interact. energy: -2.031 local terms energy: -202.096762 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -529.535178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.535178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.135178 (E_RNA) where: Base-Base interactions energy: -276.315 where: short stacking energy: -111.009 Base-Backbone interact. energy: 4.556 local terms energy: -162.376920 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -19.183 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -949.692179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.692179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.692179 (E_RNA) where: Base-Base interactions energy: -579.470 where: short stacking energy: -250.799 Base-Backbone interact. energy: -0.124 local terms energy: -271.098857 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -81.968 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -938.743082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.743082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.743082 (E_RNA) where: Base-Base interactions energy: -584.411 where: short stacking energy: -243.512 Base-Backbone interact. energy: 0.006 local terms energy: -255.337781 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -77.322 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -898.114955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.114955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.314955 (E_RNA) where: Base-Base interactions energy: -548.105 where: short stacking energy: -224.354 Base-Backbone interact. energy: -0.145 local terms energy: -249.065320 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -66.689 Dist. restrs. and SS energy: -100.800 (S_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: 435 Temperature: 1.050000 Total energy: -879.308481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.308481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.508481 (E_RNA) where: Base-Base interactions energy: -525.872 where: short stacking energy: -234.519 Base-Backbone interact. energy: 1.768 local terms energy: -254.404249 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -74.271 Dist. restrs. and SS energy: -100.800 (S_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: 435 Temperature: 1.100000 Total energy: -858.347915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.347915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.147915 (E_RNA) where: Base-Base interactions energy: -514.003 where: short stacking energy: -222.818 Base-Backbone interact. energy: 3.549 local terms energy: -250.693717 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -58.001 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -70.836 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -797.709810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.709810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.509810 (E_RNA) where: Base-Base interactions energy: -466.633 where: short stacking energy: -206.444 Base-Backbone interact. energy: 2.560 local terms energy: -236.437375 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -66.878 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -681.243973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.243973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.443973 (E_RNA) where: Base-Base interactions energy: -365.508 where: short stacking energy: -150.360 Base-Backbone interact. energy: -0.630 local terms energy: -214.305329 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -636.869271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.869271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.869271 (E_RNA) where: Base-Base interactions energy: -354.235 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.237 local terms energy: -183.397943 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: -99.000 (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: 435 Temperature: 1.300000 Total energy: -626.402352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.402352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.602352 (E_RNA) where: Base-Base interactions energy: -349.908 where: short stacking energy: -133.541 Base-Backbone interact. energy: 2.479 local terms energy: -178.172763 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -578.235657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.235657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.235657 (E_RNA) where: Base-Base interactions energy: -309.694 where: short stacking energy: -133.321 Base-Backbone interact. energy: -0.585 local terms energy: -168.956026 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -955.229859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.229859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.429859 (E_RNA) where: Base-Base interactions energy: -580.277 where: short stacking energy: -243.270 Base-Backbone interact. energy: -0.186 local terms energy: -273.966389 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -60.572 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -81.872 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -925.825087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.825087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.025087 (E_RNA) where: Base-Base interactions energy: -562.655 where: short stacking energy: -239.855 Base-Backbone interact. energy: -1.726 local terms energy: -260.644125 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -77.715 Dist. restrs. and SS energy: -100.800 (S_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: 436 Temperature: 1.000000 Total energy: -895.468833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.468833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.668833 (E_RNA) where: Base-Base interactions energy: -556.316 where: short stacking energy: -231.635 Base-Backbone interact. energy: -0.082 local terms energy: -238.270626 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -75.104 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -853.016352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.016352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.416352 (E_RNA) where: Base-Base interactions energy: -516.368 where: short stacking energy: -222.288 Base-Backbone interact. energy: -0.146 local terms energy: -242.901886 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -75.208 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -841.032670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.032670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.032670 (E_RNA) where: Base-Base interactions energy: -496.030 where: short stacking energy: -222.332 Base-Backbone interact. energy: -1.453 local terms energy: -244.549212 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -60.647 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -70.314 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -827.553878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.553878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.153878 (E_RNA) where: Base-Base interactions energy: -487.550 where: short stacking energy: -208.994 Base-Backbone interact. energy: -0.822 local terms energy: -243.782141 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -66.225 Dist. restrs. and SS energy: -95.400 (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: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -656.608526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.608526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.408526 (E_RNA) where: Base-Base interactions energy: -365.632 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.563 local terms energy: -193.213212 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -683.915039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.915039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.915039 (E_RNA) where: Base-Base interactions energy: -363.168 where: short stacking energy: -166.558 Base-Backbone interact. energy: -2.301 local terms energy: -219.446361 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: -99.000 (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: 436 Temperature: 1.300000 Total energy: -652.476205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.476205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.676205 (E_RNA) where: Base-Base interactions energy: -356.295 where: short stacking energy: -168.549 Base-Backbone interact. energy: -0.816 local terms energy: -194.565073 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -583.172471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.172471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.772471 (E_RNA) where: Base-Base interactions energy: -308.785 where: short stacking energy: -125.935 Base-Backbone interact. energy: 0.110 local terms energy: -179.097739 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -934.887324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.887324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.087324 (E_RNA) where: Base-Base interactions energy: -564.302 where: short stacking energy: -249.701 Base-Backbone interact. energy: -0.147 local terms energy: -269.638243 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -82.251 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -928.388370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.388370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.388370 (E_RNA) where: Base-Base interactions energy: -562.231 where: short stacking energy: -234.313 Base-Backbone interact. energy: -0.316 local terms energy: -266.841255 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -76.464 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -895.427258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.427258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.627258 (E_RNA) where: Base-Base interactions energy: -542.516 where: short stacking energy: -238.399 Base-Backbone interact. energy: -0.581 local terms energy: -251.530394 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -76.015 Dist. restrs. and SS energy: -100.800 (S_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: 437 Temperature: 1.050000 Total energy: -866.429443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.429443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.629443 (E_RNA) where: Base-Base interactions energy: -513.881 where: short stacking energy: -229.101 Base-Backbone interact. energy: -0.735 local terms energy: -251.013315 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -74.443 Dist. restrs. and SS energy: -100.800 (S_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: 437 Temperature: 1.100000 Total energy: -833.818347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.818347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.618347 (E_RNA) where: Base-Base interactions energy: -497.953 where: short stacking energy: -214.060 Base-Backbone interact. energy: -0.804 local terms energy: -237.861250 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -73.965 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -821.096688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.096688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.296688 (E_RNA) where: Base-Base interactions energy: -487.410 where: short stacking energy: -204.673 Base-Backbone interact. energy: -0.003 local terms energy: -232.883379 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -65.152 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -666.184869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.184869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.184869 (E_RNA) where: Base-Base interactions energy: -364.547 where: short stacking energy: -144.520 Base-Backbone interact. energy: -0.695 local terms energy: -201.942888 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -696.950357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.950357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.150357 (E_RNA) where: Base-Base interactions energy: -398.724 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.531 local terms energy: -196.895558 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -607.804808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.804808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.004808 (E_RNA) where: Base-Base interactions energy: -334.860 where: short stacking energy: -153.623 Base-Backbone interact. energy: 2.909 local terms energy: -175.053788 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -564.752495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.752495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.352495 (E_RNA) where: Base-Base interactions energy: -295.193 where: short stacking energy: -121.145 Base-Backbone interact. energy: 0.334 local terms energy: -174.494345 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -944.766609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.766609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.966609 (E_RNA) where: Base-Base interactions energy: -571.756 where: short stacking energy: -248.161 Base-Backbone interact. energy: -0.123 local terms energy: -272.087537 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -81.937 Dist. restrs. and SS energy: -100.800 (S_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: -922.843060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.843060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.043060 (E_RNA) where: Base-Base interactions energy: -548.731 where: short stacking energy: -232.683 Base-Backbone interact. energy: -0.174 local terms energy: -273.137768 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -74.646 Dist. restrs. and SS energy: -100.800 (S_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: 438 Temperature: 1.000000 Total energy: -907.605647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.605647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.405647 (E_RNA) where: Base-Base interactions energy: -542.612 where: short stacking energy: -240.009 Base-Backbone interact. energy: 0.042 local terms energy: -267.835776 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -77.650 Dist. restrs. and SS energy: -97.200 (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: 438 Temperature: 1.050000 Total energy: -845.450607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.450607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.250607 (E_RNA) where: Base-Base interactions energy: -523.870 where: short stacking energy: -206.670 Base-Backbone interact. energy: 0.828 local terms energy: -225.209026 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -59.583 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -813.132118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.132118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.332118 (E_RNA) where: Base-Base interactions energy: -491.606 where: short stacking energy: -207.343 Base-Backbone interact. energy: -0.361 local terms energy: -220.365362 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -57.254 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -833.426937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.426937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.626937 (E_RNA) where: Base-Base interactions energy: -502.319 where: short stacking energy: -208.672 Base-Backbone interact. energy: -0.927 local terms energy: -229.381114 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -67.320 Dist. restrs. and SS energy: -100.800 (S_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: 438 Temperature: 1.200000 Total energy: -699.074386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.074386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.074386 (E_RNA) where: Base-Base interactions energy: -397.676 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.327 local terms energy: -202.071231 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -615.551597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.551597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.751597 (E_RNA) where: Base-Base interactions energy: -326.114 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.390 local terms energy: -188.247016 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -550.585590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.585590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.385590 (E_RNA) where: Base-Base interactions energy: -296.935 where: short stacking energy: -121.216 Base-Backbone interact. energy: -0.390 local terms energy: -156.060218 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -587.832650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.832650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.632650 (E_RNA) where: Base-Base interactions energy: -322.282 where: short stacking energy: -138.119 Base-Backbone interact. energy: 0.381 local terms energy: -168.731641 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -938.375488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.375488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.175488 (E_RNA) where: Base-Base interactions energy: -565.303 where: short stacking energy: -254.462 Base-Backbone interact. energy: -0.188 local terms energy: -275.684485 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -59.996 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -83.034 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -909.295619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.295619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.495619 (E_RNA) where: Base-Base interactions energy: -551.867 where: short stacking energy: -245.591 Base-Backbone interact. energy: 0.003 local terms energy: -256.632133 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -78.800 Dist. restrs. and SS energy: -100.800 (S_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: -894.902995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.902995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.102995 (E_RNA) where: Base-Base interactions energy: -545.236 where: short stacking energy: -220.783 Base-Backbone interact. energy: -0.175 local terms energy: -248.692415 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -70.725 Dist. restrs. and SS energy: -100.800 (S_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: 439 Temperature: 1.050000 Total energy: -857.803000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.803000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.803000 (E_RNA) where: Base-Base interactions energy: -509.758 where: short stacking energy: -218.654 Base-Backbone interact. energy: -1.962 local terms energy: -247.083105 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -61.875 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -809.448097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.448097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.448097 (E_RNA) where: Base-Base interactions energy: -478.419 where: short stacking energy: -195.271 Base-Backbone interact. energy: 0.654 local terms energy: -232.682639 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -60.969 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -796.345294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.345294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.345294 (E_RNA) where: Base-Base interactions energy: -478.558 where: short stacking energy: -199.397 Base-Backbone interact. energy: -0.794 local terms energy: -217.994198 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -60.370 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -705.048861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.048861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.248861 (E_RNA) where: Base-Base interactions energy: -399.514 where: short stacking energy: -154.663 Base-Backbone interact. energy: -1.304 local terms energy: -203.430396 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -561.321236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.321236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.521236 (E_RNA) where: Base-Base interactions energy: -294.605 where: short stacking energy: -124.350 Base-Backbone interact. energy: -1.675 local terms energy: -164.240991 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -602.469128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.469128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.469128 (E_RNA) where: Base-Base interactions energy: -346.537 where: short stacking energy: -141.159 Base-Backbone interact. energy: 0.790 local terms energy: -157.721808 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: -99.000 (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: 439 Temperature: 1.350000 Total energy: -571.942122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.942122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.142122 (E_RNA) where: Base-Base interactions energy: -314.609 where: short stacking energy: -130.853 Base-Backbone interact. energy: -0.735 local terms energy: -164.798109 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: -91.800 (S_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: 440 Temperature: 0.900000 Total energy: -941.862580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.862580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.862580 (E_RNA) where: Base-Base interactions energy: -576.721 where: short stacking energy: -246.051 Base-Backbone interact. energy: -0.535 local terms energy: -265.606129 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -76.478 Dist. restrs. and SS energy: -99.000 (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: 440 Temperature: 0.950000 Total energy: -930.608226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.608226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.408226 (E_RNA) where: Base-Base interactions energy: -557.580 where: short stacking energy: -252.809 Base-Backbone interact. energy: 1.196 local terms energy: -277.024084 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -82.325 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -906.255334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.255334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.855334 (E_RNA) where: Base-Base interactions energy: -547.466 where: short stacking energy: -233.213 Base-Backbone interact. energy: -0.385 local terms energy: -263.004332 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -71.928 Dist. restrs. and SS energy: -95.400 (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: 440 Temperature: 1.050000 Total energy: -864.426367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.426367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.626367 (E_RNA) where: Base-Base interactions energy: -508.048 where: short stacking energy: -227.029 Base-Backbone interact. energy: -0.984 local terms energy: -254.593556 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -73.901 Dist. restrs. and SS energy: -100.800 (S_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: 440 Temperature: 1.100000 Total energy: -820.057305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.057305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.857305 (E_RNA) where: Base-Base interactions energy: -468.857 where: short stacking energy: -209.300 Base-Backbone interact. energy: -1.283 local terms energy: -252.716510 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -73.751 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -744.842573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.842573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.042573 (E_RNA) where: Base-Base interactions energy: -416.135 where: short stacking energy: -184.514 Base-Backbone interact. energy: -1.023 local terms energy: -226.884348 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -60.197 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -758.501071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.501071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.901071 (E_RNA) where: Base-Base interactions energy: -469.184 where: short stacking energy: -182.750 Base-Backbone interact. energy: -0.899 local terms energy: -194.817706 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -59.294 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -573.751133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.751133 (E_RNA) where: Base-Base interactions energy: -307.814 where: short stacking energy: -126.565 Base-Backbone interact. energy: -0.216 local terms energy: -166.721216 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: -99.000 (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: 440 Temperature: 1.300000 Total energy: -589.672601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.672601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.672601 (E_RNA) where: Base-Base interactions energy: -315.894 where: short stacking energy: -142.080 Base-Backbone interact. energy: -1.235 local terms energy: -173.544040 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -618.679790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.679790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.879790 (E_RNA) where: Base-Base interactions energy: -339.933 where: short stacking energy: -140.294 Base-Backbone interact. energy: -0.538 local terms energy: -177.408988 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: -100.800 (S_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: 441 Temperature: 0.900000 Total energy: -941.340599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.340599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.540600 (E_RNA) where: Base-Base interactions energy: -566.932 where: short stacking energy: -242.438 Base-Backbone interact. energy: -0.308 local terms energy: -273.301053 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -77.835 Dist. restrs. and SS energy: -100.800 (S_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: 441 Temperature: 0.950000 Total energy: -920.639618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.639618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.639618 (E_RNA) where: Base-Base interactions energy: -562.652 where: short stacking energy: -237.041 Base-Backbone interact. energy: -0.811 local terms energy: -258.176683 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -74.754 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -893.163234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.163234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.163234 (E_RNA) where: Base-Base interactions energy: -528.016 where: short stacking energy: -231.549 Base-Backbone interact. energy: -0.628 local terms energy: -265.519373 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -74.688 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -851.502961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.502961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.302961 (E_RNA) where: Base-Base interactions energy: -519.711 where: short stacking energy: -214.654 Base-Backbone interact. energy: 0.244 local terms energy: -234.836024 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -61.728 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -836.901748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.901748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.701748 (E_RNA) where: Base-Base interactions energy: -499.038 where: short stacking energy: -217.575 Base-Backbone interact. energy: -0.562 local terms energy: -240.101571 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -72.538 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -770.812618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.812618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.012618 (E_RNA) where: Base-Base interactions energy: -465.764 where: short stacking energy: -191.676 Base-Backbone interact. energy: -1.054 local terms energy: -203.194589 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: -100.800 (S_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: 441 Temperature: 1.200000 Total energy: -735.859188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.859188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.059188 (E_RNA) where: Base-Base interactions energy: -412.778 where: short stacking energy: -173.157 Base-Backbone interact. energy: -1.664 local terms energy: -220.616685 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -57.699 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -635.118609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.118609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.918609 (E_RNA) where: Base-Base interactions energy: -352.539 where: short stacking energy: -151.395 Base-Backbone interact. energy: -0.568 local terms energy: -184.812180 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -565.068526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.068526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.068526 (E_RNA) where: Base-Base interactions energy: -277.358 where: short stacking energy: -109.316 Base-Backbone interact. energy: -0.159 local terms energy: -188.551904 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -567.212390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.212390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.012390 (E_RNA) where: Base-Base interactions energy: -328.267 where: short stacking energy: -128.838 Base-Backbone interact. energy: 4.059 local terms energy: -145.804570 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -936.032824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.032824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.232824 (E_RNA) where: Base-Base interactions energy: -563.543 where: short stacking energy: -244.097 Base-Backbone interact. energy: -0.326 local terms energy: -271.363865 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -76.825 Dist. restrs. and SS energy: -100.800 (S_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: 442 Temperature: 0.950000 Total energy: -917.770053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.770053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.970053 (E_RNA) where: Base-Base interactions energy: -566.557 where: short stacking energy: -237.272 Base-Backbone interact. energy: -0.106 local terms energy: -250.307220 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -67.913 Dist. restrs. and SS energy: -100.800 (S_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: 442 Temperature: 1.000000 Total energy: -892.550454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.550454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.750454 (E_RNA) where: Base-Base interactions energy: -534.784 where: short stacking energy: -235.998 Base-Backbone interact. energy: -0.013 local terms energy: -256.953295 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -76.457 Dist. restrs. and SS energy: -100.800 (S_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: 442 Temperature: 1.050000 Total energy: -861.988102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.988102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.788102 (E_RNA) where: Base-Base interactions energy: -531.214 where: short stacking energy: -220.867 Base-Backbone interact. energy: -0.588 local terms energy: -232.985315 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -64.240 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -841.559015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.559015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.759015 (E_RNA) where: Base-Base interactions energy: -498.021 where: short stacking energy: -216.223 Base-Backbone interact. energy: -0.215 local terms energy: -242.522559 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -72.991 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -762.467636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.467636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.667636 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -191.625 Base-Backbone interact. energy: -0.571 local terms energy: -223.130571 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -53.403 Dist. restrs. and SS energy: -100.800 (S_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: -733.901836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.901836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.901836 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -185.906 Base-Backbone interact. energy: -0.302 local terms energy: -193.903270 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -58.295 Dist. restrs. and SS energy: -99.000 (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: 442 Temperature: 1.250000 Total energy: -610.903449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.903449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.703449 (E_RNA) where: Base-Base interactions energy: -341.787 where: short stacking energy: -147.356 Base-Backbone interact. energy: -0.411 local terms energy: -171.504803 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: -97.200 (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: 442 Temperature: 1.300000 Total energy: -573.432370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.432370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.232370 (E_RNA) where: Base-Base interactions energy: -304.951 where: short stacking energy: -121.094 Base-Backbone interact. energy: -1.407 local terms energy: -169.873847 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -552.278711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.278711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.478711 (E_RNA) where: Base-Base interactions energy: -274.753 where: short stacking energy: -104.170 Base-Backbone interact. energy: 0.815 local terms energy: -177.541482 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: -100.800 (S_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: 443 Temperature: 0.900000 Total energy: -928.451999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.451999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.651999 (E_RNA) where: Base-Base interactions energy: -553.479 where: short stacking energy: -248.054 Base-Backbone interact. energy: -0.742 local terms energy: -273.431692 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -79.068 Dist. restrs. and SS energy: -100.800 (S_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: 443 Temperature: 0.950000 Total energy: -912.035359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.035359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.235359 (E_RNA) where: Base-Base interactions energy: -562.833 where: short stacking energy: -238.992 Base-Backbone interact. energy: 1.286 local terms energy: -249.687839 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -72.450 Dist. restrs. and SS energy: -100.800 (S_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: -891.853944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.853944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.053944 (E_RNA) where: Base-Base interactions energy: -534.593 where: short stacking energy: -209.474 Base-Backbone interact. energy: 0.526 local terms energy: -256.986674 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -55.208 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -66.318 Dist. restrs. and SS energy: -100.800 (S_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: 443 Temperature: 1.050000 Total energy: -887.092718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.092718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.892718 (E_RNA) where: Base-Base interactions energy: -535.030 where: short stacking energy: -224.058 Base-Backbone interact. energy: -0.826 local terms energy: -254.036916 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -73.888 Dist. restrs. and SS energy: -97.200 (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: 443 Temperature: 1.100000 Total energy: -830.906950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.906950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.906950 (E_RNA) where: Base-Base interactions energy: -501.922 where: short stacking energy: -211.172 Base-Backbone interact. energy: -1.103 local terms energy: -228.881882 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -68.257 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -724.522711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.522711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.722711 (E_RNA) where: Base-Base interactions energy: -403.063 where: short stacking energy: -174.424 Base-Backbone interact. energy: -0.488 local terms energy: -220.172341 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: -100.800 (S_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: 443 Temperature: 1.200000 Total energy: -750.866413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.866413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.866413 (E_RNA) where: Base-Base interactions energy: -424.294 where: short stacking energy: -175.059 Base-Backbone interact. energy: -2.239 local terms energy: -225.333977 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -60.210 Dist. restrs. and SS energy: -99.000 (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: 443 Temperature: 1.250000 Total energy: -628.589796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.589796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.589796 (E_RNA) where: Base-Base interactions energy: -339.577 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.675 local terms energy: -189.337062 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -563.563869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.563869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.363869 (E_RNA) where: Base-Base interactions energy: -279.919 where: short stacking energy: -127.619 Base-Backbone interact. energy: -0.658 local terms energy: -185.787178 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -567.347693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.347693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.347693 (E_RNA) where: Base-Base interactions energy: -285.620 where: short stacking energy: -124.695 Base-Backbone interact. energy: -0.848 local terms energy: -181.879245 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -934.141713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.141713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.941713 (E_RNA) where: Base-Base interactions energy: -560.579 where: short stacking energy: -249.376 Base-Backbone interact. energy: -0.669 local terms energy: -275.693121 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -77.161 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -927.099765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.099765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.299765 (E_RNA) where: Base-Base interactions energy: -550.185 where: short stacking energy: -241.759 Base-Backbone interact. energy: -0.289 local terms energy: -275.826112 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -83.167 Dist. restrs. and SS energy: -100.800 (S_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: 444 Temperature: 1.000000 Total energy: -883.845061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.845061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.045061 (E_RNA) where: Base-Base interactions energy: -528.260 where: short stacking energy: -237.253 Base-Backbone interact. energy: -0.064 local terms energy: -254.720823 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -78.669 Dist. restrs. and SS energy: -100.800 (S_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: 444 Temperature: 1.050000 Total energy: -866.201910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.201910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.201910 (E_RNA) where: Base-Base interactions energy: -522.406 where: short stacking energy: -230.077 Base-Backbone interact. energy: -0.209 local terms energy: -244.586700 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -70.692 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -846.229932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.229932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.029932 (E_RNA) where: Base-Base interactions energy: -521.184 where: short stacking energy: -214.877 Base-Backbone interact. energy: -0.249 local terms energy: -227.596949 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -65.202 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -755.163685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.163685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.163685 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -182.910 Base-Backbone interact. energy: 0.479 local terms energy: -227.116676 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -58.896 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -731.031412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.031412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.031412 (E_RNA) where: Base-Base interactions energy: -422.618 where: short stacking energy: -180.204 Base-Backbone interact. energy: 1.908 local terms energy: -211.321231 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -57.048 Dist. restrs. and SS energy: -99.000 (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: 444 Temperature: 1.250000 Total energy: -626.961239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.961239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.161239 (E_RNA) where: Base-Base interactions energy: -318.020 where: short stacking energy: -118.162 Base-Backbone interact. energy: -1.308 local terms energy: -206.833708 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -595.944445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.944445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.744445 (E_RNA) where: Base-Base interactions energy: -320.949 where: short stacking energy: -137.535 Base-Backbone interact. energy: -1.537 local terms energy: -176.258075 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -586.256076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.256076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.256076 (E_RNA) where: Base-Base interactions energy: -303.877 where: short stacking energy: -126.473 Base-Backbone interact. energy: -0.916 local terms energy: -182.463299 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -931.262931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.262931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.462931 (E_RNA) where: Base-Base interactions energy: -551.071 where: short stacking energy: -243.231 Base-Backbone interact. energy: -0.518 local terms energy: -278.873608 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -81.206 Dist. restrs. and SS energy: -100.800 (S_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: 445 Temperature: 0.950000 Total energy: -900.376448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.376448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.376448 (E_RNA) where: Base-Base interactions energy: -538.044 where: short stacking energy: -218.259 Base-Backbone interact. energy: -0.233 local terms energy: -263.099906 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -77.430 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -894.219142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.219142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.219142 (E_RNA) where: Base-Base interactions energy: -537.672 where: short stacking energy: -228.784 Base-Backbone interact. energy: -0.649 local terms energy: -256.898750 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -75.369 Dist. restrs. and SS energy: -99.000 (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: 445 Temperature: 1.050000 Total energy: -871.623770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.623770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.823770 (E_RNA) where: Base-Base interactions energy: -529.446 where: short stacking energy: -232.878 Base-Backbone interact. energy: 1.128 local terms energy: -242.505715 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -73.832 Dist. restrs. and SS energy: -100.800 (S_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: 445 Temperature: 1.100000 Total energy: -830.959303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.959303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.759303 (E_RNA) where: Base-Base interactions energy: -496.465 where: short stacking energy: -209.991 Base-Backbone interact. energy: 0.247 local terms energy: -237.541466 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -69.650 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -776.325986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.325986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.325986 (E_RNA) where: Base-Base interactions energy: -457.171 where: short stacking energy: -197.952 Base-Backbone interact. energy: -0.145 local terms energy: -220.009908 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -59.433 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -754.745065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.745065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.945065 (E_RNA) where: Base-Base interactions energy: -437.595 where: short stacking energy: -179.001 Base-Backbone interact. energy: -0.367 local terms energy: -215.983096 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -55.789 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -661.385673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.385673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.185673 (E_RNA) where: Base-Base interactions energy: -376.254 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.359 local terms energy: -187.572139 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -582.812544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.812544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.012544 (E_RNA) where: Base-Base interactions energy: -324.414 where: short stacking energy: -128.519 Base-Backbone interact. energy: 1.598 local terms energy: -159.196449 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -567.065819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.065819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.865819 (E_RNA) where: Base-Base interactions energy: -300.585 where: short stacking energy: -123.030 Base-Backbone interact. energy: 5.688 local terms energy: -174.968876 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -936.914174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.914174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.114174 (E_RNA) where: Base-Base interactions energy: -568.020 where: short stacking energy: -250.472 Base-Backbone interact. energy: -0.152 local terms energy: -267.942095 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -80.670 Dist. restrs. and SS energy: -100.800 (S_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: 446 Temperature: 0.950000 Total energy: -914.574559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.574559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.574559 (E_RNA) where: Base-Base interactions energy: -560.109 where: short stacking energy: -234.569 Base-Backbone interact. energy: 0.327 local terms energy: -255.793091 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -73.522 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -891.810635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.810635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.410635 (E_RNA) where: Base-Base interactions energy: -533.516 where: short stacking energy: -232.000 Base-Backbone interact. energy: -0.786 local terms energy: -262.109473 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -79.102 Dist. restrs. and SS energy: -95.400 (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: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -880.577386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.577386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.777386 (E_RNA) where: Base-Base interactions energy: -547.562 where: short stacking energy: -236.647 Base-Backbone interact. energy: -0.897 local terms energy: -231.317969 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -47.120 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -76.021 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -818.125097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.125097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.125097 (E_RNA) where: Base-Base interactions energy: -478.944 where: short stacking energy: -213.731 Base-Backbone interact. energy: -0.869 local terms energy: -239.312308 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -65.412 Dist. restrs. and SS energy: -99.000 (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: 446 Temperature: 1.150000 Total energy: -776.804145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.804145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.004145 (E_RNA) where: Base-Base interactions energy: -467.804 where: short stacking energy: -198.228 Base-Backbone interact. energy: 0.803 local terms energy: -209.003339 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -60.038 Dist. restrs. and SS energy: -100.800 (S_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: 446 Temperature: 1.200000 Total energy: -674.238817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.238817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438817 (E_RNA) where: Base-Base interactions energy: -356.768 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.688 local terms energy: -215.982284 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -703.079354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.079354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.879354 (E_RNA) where: Base-Base interactions energy: -396.147 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.619 local terms energy: -209.113145 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: -97.200 (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: 446 Temperature: 1.300000 Total energy: -605.391251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.391251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.191251 (E_RNA) where: Base-Base interactions energy: -331.108 where: short stacking energy: -145.979 Base-Backbone interact. energy: -1.067 local terms energy: -176.015681 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -544.678636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.678636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.678636 (E_RNA) where: Base-Base interactions energy: -279.763 where: short stacking energy: -109.923 Base-Backbone interact. energy: -1.792 local terms energy: -164.123196 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -926.415348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.415348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.615348 (E_RNA) where: Base-Base interactions energy: -562.366 where: short stacking energy: -241.410 Base-Backbone interact. energy: -0.666 local terms energy: -262.582800 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -78.116 Dist. restrs. and SS energy: -100.800 (S_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: 447 Temperature: 0.950000 Total energy: -928.569579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.569579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.769579 (E_RNA) where: Base-Base interactions energy: -561.526 where: short stacking energy: -238.058 Base-Backbone interact. energy: -0.069 local terms energy: -266.174209 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -56.652 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -80.174 Dist. restrs. and SS energy: -100.800 (S_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: 447 Temperature: 1.000000 Total energy: -893.069509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.069509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.069509 (E_RNA) where: Base-Base interactions energy: -540.123 where: short stacking energy: -238.020 Base-Backbone interact. energy: -0.101 local terms energy: -253.845089 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -78.600 Dist. restrs. and SS energy: -99.000 (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: 447 Temperature: 1.050000 Total energy: -844.316353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.316353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.116353 (E_RNA) where: Base-Base interactions energy: -501.552 where: short stacking energy: -217.449 Base-Backbone interact. energy: -0.028 local terms energy: -245.537034 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -66.861 Dist. restrs. and SS energy: -97.200 (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: 447 Temperature: 1.100000 Total energy: -836.903417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.903417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.903417 (E_RNA) where: Base-Base interactions energy: -497.772 where: short stacking energy: -214.345 Base-Backbone interact. energy: -0.704 local terms energy: -239.427588 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -62.831 Dist. restrs. and SS energy: -99.000 (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: 447 Temperature: 1.150000 Total energy: -754.951490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.951490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.951490 (E_RNA) where: Base-Base interactions energy: -443.277 where: short stacking energy: -183.866 Base-Backbone interact. energy: -0.484 local terms energy: -212.191190 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -59.279 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -671.323915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.323915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.923915 (E_RNA) where: Base-Base interactions energy: -384.357 where: short stacking energy: -164.258 Base-Backbone interact. energy: 0.293 local terms energy: -191.859767 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -726.361991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.361991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.561991 (E_RNA) where: Base-Base interactions energy: -424.675 where: short stacking energy: -180.228 Base-Backbone interact. energy: -1.116 local terms energy: -199.770752 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -59.586 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -609.705525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.705525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.705525 (E_RNA) where: Base-Base interactions energy: -335.319 where: short stacking energy: -133.147 Base-Backbone interact. energy: -1.040 local terms energy: -174.347236 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -597.211064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.211064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.211064 (E_RNA) where: Base-Base interactions energy: -326.936 where: short stacking energy: -140.077 Base-Backbone interact. energy: -0.193 local terms energy: -171.081877 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -948.695393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.695393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.895393 (E_RNA) where: Base-Base interactions energy: -576.179 where: short stacking energy: -261.908 Base-Backbone interact. energy: -0.778 local terms energy: -270.938561 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: -85.699 Dist. restrs. and SS energy: -100.800 (S_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: 448 Temperature: 0.950000 Total energy: -907.957339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.957339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.157339 (E_RNA) where: Base-Base interactions energy: -554.571 where: short stacking energy: -239.723 Base-Backbone interact. energy: -0.198 local terms energy: -252.388579 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -79.197 Dist. restrs. and SS energy: -100.800 (S_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: 448 Temperature: 1.000000 Total energy: -861.405261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.405261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.405261 (E_RNA) where: Base-Base interactions energy: -512.072 where: short stacking energy: -223.550 Base-Backbone interact. energy: -0.159 local terms energy: -250.175198 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -68.686 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -878.472632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.472632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.472632 (E_RNA) where: Base-Base interactions energy: -533.173 where: short stacking energy: -230.685 Base-Backbone interact. energy: -0.248 local terms energy: -246.052229 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -76.105 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -846.774464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.774464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.774464 (E_RNA) where: Base-Base interactions energy: -511.759 where: short stacking energy: -224.340 Base-Backbone interact. energy: -0.057 local terms energy: -235.958450 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -70.465 Dist. restrs. and SS energy: -99.000 (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: 448 Temperature: 1.150000 Total energy: -794.184608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.184608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.984608 (E_RNA) where: Base-Base interactions energy: -465.689 where: short stacking energy: -198.419 Base-Backbone interact. energy: -0.124 local terms energy: -231.171823 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -66.866 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -767.380013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.380013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.180013 (E_RNA) where: Base-Base interactions energy: -453.104 where: short stacking energy: -192.357 Base-Backbone interact. energy: -0.301 local terms energy: -216.774641 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -65.217 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -651.107766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.107766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.107766 (E_RNA) where: Base-Base interactions energy: -361.061 where: short stacking energy: -164.112 Base-Backbone interact. energy: 1.793 local terms energy: -192.839365 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -597.250202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.250202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.250202 (E_RNA) where: Base-Base interactions energy: -332.001 where: short stacking energy: -146.004 Base-Backbone interact. energy: 1.057 local terms energy: -167.306490 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -555.945704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.945704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.945704 (E_RNA) where: Base-Base interactions energy: -281.920 where: short stacking energy: -128.099 Base-Backbone interact. energy: -1.034 local terms energy: -173.991894 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -937.550990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.550990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.550990 (E_RNA) where: Base-Base interactions energy: -561.816 where: short stacking energy: -244.885 Base-Backbone interact. energy: -0.528 local terms energy: -276.206493 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -82.482 Dist. restrs. and SS energy: -99.000 (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: 449 Temperature: 0.950000 Total energy: -917.990968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.990968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.190968 (E_RNA) where: Base-Base interactions energy: -555.873 where: short stacking energy: -241.352 Base-Backbone interact. energy: -0.712 local terms energy: -260.605782 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -76.316 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -869.944346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.944346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.944346 (E_RNA) where: Base-Base interactions energy: -527.138 where: short stacking energy: -213.252 Base-Backbone interact. energy: 1.680 local terms energy: -245.486769 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -68.010 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -872.124360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.124360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.724360 (E_RNA) where: Base-Base interactions energy: -526.923 where: short stacking energy: -226.426 Base-Backbone interact. energy: 0.429 local terms energy: -250.230327 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -74.461 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -836.603021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.603021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.803021 (E_RNA) where: Base-Base interactions energy: -504.585 where: short stacking energy: -212.505 Base-Backbone interact. energy: -0.093 local terms energy: -231.125442 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -71.167 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -816.758363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.758363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.958363 (E_RNA) where: Base-Base interactions energy: -491.360 where: short stacking energy: -196.045 Base-Backbone interact. energy: -0.160 local terms energy: -224.438291 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -66.242 Dist. restrs. and SS energy: -100.800 (S_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: 449 Temperature: 1.200000 Total energy: -795.372208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.372208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.372208 (E_RNA) where: Base-Base interactions energy: -472.647 where: short stacking energy: -200.952 Base-Backbone interact. energy: -0.125 local terms energy: -223.600202 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -65.879 Dist. restrs. and SS energy: -99.000 (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: 449 Temperature: 1.250000 Total energy: -644.209407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.209407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.209407 (E_RNA) where: Base-Base interactions energy: -362.086 where: short stacking energy: -162.852 Base-Backbone interact. energy: 0.514 local terms energy: -183.638186 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -627.660700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.660700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.460700 (E_RNA) where: Base-Base interactions energy: -337.075 where: short stacking energy: -143.343 Base-Backbone interact. energy: -0.712 local terms energy: -192.673066 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -560.176255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.176255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.976255 (E_RNA) where: Base-Base interactions energy: -300.137 where: short stacking energy: -128.125 Base-Backbone interact. energy: -0.442 local terms energy: -162.397563 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -941.411322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.411322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.611322 (E_RNA) where: Base-Base interactions energy: -574.562 where: short stacking energy: -251.575 Base-Backbone interact. energy: -0.104 local terms energy: -265.945091 where: bonds (distance) C4'-P energy: -53.793 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -81.419 Dist. restrs. and SS energy: -100.800 (S_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: 450 Temperature: 0.950000 Total energy: -908.824135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.824135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.624135 (E_RNA) where: Base-Base interactions energy: -542.779 where: short stacking energy: -239.995 Base-Backbone interact. energy: -0.323 local terms energy: -268.521983 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -77.834 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -874.612633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.612633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.812633 (E_RNA) where: Base-Base interactions energy: -531.223 where: short stacking energy: -224.571 Base-Backbone interact. energy: -0.641 local terms energy: -241.948490 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -68.861 Dist. restrs. and SS energy: -100.800 (S_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: 450 Temperature: 1.050000 Total energy: -821.366291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.366291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.166291 (E_RNA) where: Base-Base interactions energy: -494.365 where: short stacking energy: -198.289 Base-Backbone interact. energy: -1.513 local terms energy: -228.287960 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: -97.200 (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: 450 Temperature: 1.100000 Total energy: -873.358464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.358464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.358464 (E_RNA) where: Base-Base interactions energy: -522.868 where: short stacking energy: -227.345 Base-Backbone interact. energy: -0.433 local terms energy: -251.058069 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -73.755 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -858.937692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.937692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.137692 (E_RNA) where: Base-Base interactions energy: -529.486 where: short stacking energy: -213.458 Base-Backbone interact. energy: -0.091 local terms energy: -228.561009 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -67.558 Dist. restrs. and SS energy: -100.800 (S_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: -792.493820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.493820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.293820 (E_RNA) where: Base-Base interactions energy: -480.140 where: short stacking energy: -205.899 Base-Backbone interact. energy: -0.762 local terms energy: -214.391620 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -65.794 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -674.181741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.181741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.781741 (E_RNA) where: Base-Base interactions energy: -366.618 where: short stacking energy: -183.107 Base-Backbone interact. energy: -0.299 local terms energy: -211.865234 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -627.728547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.728547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.728547 (E_RNA) where: Base-Base interactions energy: -337.446 where: short stacking energy: -147.184 Base-Backbone interact. energy: 0.874 local terms energy: -192.156665 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -589.082573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.082573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.282573 (E_RNA) where: Base-Base interactions energy: -315.456 where: short stacking energy: -129.744 Base-Backbone interact. energy: 4.945 local terms energy: -177.771846 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: -100.800 (S_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: 451 Temperature: 0.900000 Total energy: -931.668707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.668707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.868707 (E_RNA) where: Base-Base interactions energy: -550.293 where: short stacking energy: -226.501 Base-Backbone interact. energy: -0.538 local terms energy: -280.037822 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -78.337 Dist. restrs. and SS energy: -100.800 (S_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: 451 Temperature: 0.950000 Total energy: -905.870974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.870974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.870974 (E_RNA) where: Base-Base interactions energy: -558.366 where: short stacking energy: -225.316 Base-Backbone interact. energy: 1.133 local terms energy: -249.637750 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -71.886 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -896.646683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.646683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.846683 (E_RNA) where: Base-Base interactions energy: -536.482 where: short stacking energy: -233.545 Base-Backbone interact. energy: -2.362 local terms energy: -257.002326 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -71.773 Dist. restrs. and SS energy: -100.800 (S_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: 451 Temperature: 1.050000 Total energy: -875.550445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.550445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.750445 (E_RNA) where: Base-Base interactions energy: -530.557 where: short stacking energy: -225.796 Base-Backbone interact. energy: -0.293 local terms energy: -243.900134 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -79.530 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -834.404106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.404106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.604106 (E_RNA) where: Base-Base interactions energy: -487.074 where: short stacking energy: -212.214 Base-Backbone interact. energy: -1.747 local terms energy: -244.783285 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -63.070 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -812.481894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.481894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.481894 (E_RNA) where: Base-Base interactions energy: -489.024 where: short stacking energy: -200.731 Base-Backbone interact. energy: 0.197 local terms energy: -224.654786 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -61.386 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -768.883721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.883721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.883721 (E_RNA) where: Base-Base interactions energy: -445.188 where: short stacking energy: -190.130 Base-Backbone interact. energy: -0.437 local terms energy: -224.258416 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -61.184 Dist. restrs. and SS energy: -99.000 (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: 451 Temperature: 1.250000 Total energy: -638.401210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.401210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.201210 (E_RNA) where: Base-Base interactions energy: -341.117 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.630 local terms energy: -199.454850 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: -97.200 (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: 451 Temperature: 1.300000 Total energy: -602.478758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.478758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.478758 (E_RNA) where: Base-Base interactions energy: -329.367 where: short stacking energy: -141.436 Base-Backbone interact. energy: -0.307 local terms energy: -173.805199 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -570.604631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.604631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.604631 (E_RNA) where: Base-Base interactions energy: -314.535 where: short stacking energy: -121.950 Base-Backbone interact. energy: -0.511 local terms energy: -156.558192 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -930.129068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.129068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.129068 (E_RNA) where: Base-Base interactions energy: -567.067 where: short stacking energy: -237.179 Base-Backbone interact. energy: -0.479 local terms energy: -263.582464 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -907.782489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.782489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.982489 (E_RNA) where: Base-Base interactions energy: -557.968 where: short stacking energy: -229.235 Base-Backbone interact. energy: -0.562 local terms energy: -248.453403 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -76.467 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -902.183332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.183332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.183332 (E_RNA) where: Base-Base interactions energy: -544.553 where: short stacking energy: -239.966 Base-Backbone interact. energy: -0.486 local terms energy: -258.143591 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -82.717 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -864.451875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.451875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.251875 (E_RNA) where: Base-Base interactions energy: -527.728 where: short stacking energy: -213.681 Base-Backbone interact. energy: -0.842 local terms energy: -238.682161 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -71.805 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -822.077648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.077648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.277648 (E_RNA) where: Base-Base interactions energy: -493.492 where: short stacking energy: -203.047 Base-Backbone interact. energy: -1.117 local terms energy: -226.668224 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -68.146 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -773.431615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.431615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.431615 (E_RNA) where: Base-Base interactions energy: -456.747 where: short stacking energy: -190.766 Base-Backbone interact. energy: -0.315 local terms energy: -217.370115 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -59.925 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -769.604790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.604790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.804790 (E_RNA) where: Base-Base interactions energy: -467.070 where: short stacking energy: -179.850 Base-Backbone interact. energy: 1.309 local terms energy: -203.043737 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -643.504162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.504162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.304162 (E_RNA) where: Base-Base interactions energy: -351.696 where: short stacking energy: -141.557 Base-Backbone interact. energy: -0.711 local terms energy: -193.897596 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -590.510490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.510490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.510490 (E_RNA) where: Base-Base interactions energy: -334.323 where: short stacking energy: -130.312 Base-Backbone interact. energy: 0.437 local terms energy: -157.624261 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -547.970035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.970035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.570035 (E_RNA) where: Base-Base interactions energy: -281.651 where: short stacking energy: -108.104 Base-Backbone interact. energy: 1.790 local terms energy: -172.709432 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -943.503636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.503636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.703636 (E_RNA) where: Base-Base interactions energy: -576.776 where: short stacking energy: -246.548 Base-Backbone interact. energy: -0.913 local terms energy: -265.014726 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -78.219 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -899.754609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.754609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.954609 (E_RNA) where: Base-Base interactions energy: -542.054 where: short stacking energy: -232.958 Base-Backbone interact. energy: -0.138 local terms energy: -256.762795 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -71.606 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -892.794463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.794463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.994463 (E_RNA) where: Base-Base interactions energy: -546.057 where: short stacking energy: -240.056 Base-Backbone interact. energy: -0.108 local terms energy: -245.829080 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -77.433 Dist. restrs. and SS energy: -100.800 (S_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: 453 Temperature: 1.050000 Total energy: -864.764552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.764552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.964552 (E_RNA) where: Base-Base interactions energy: -516.899 where: short stacking energy: -220.232 Base-Backbone interact. energy: -0.269 local terms energy: -246.795975 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -69.715 Dist. restrs. and SS energy: -100.800 (S_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: 453 Temperature: 1.100000 Total energy: -798.883151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.883151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.683151 (E_RNA) where: Base-Base interactions energy: -472.906 where: short stacking energy: -193.812 Base-Backbone interact. energy: -1.881 local terms energy: -226.896182 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -63.385 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -793.230472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.230472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.430472 (E_RNA) where: Base-Base interactions energy: -470.537 where: short stacking energy: -203.746 Base-Backbone interact. energy: -0.320 local terms energy: -221.573150 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -64.074 Dist. restrs. and SS energy: -100.800 (S_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: -778.848085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.848085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.448085 (E_RNA) where: Base-Base interactions energy: -475.527 where: short stacking energy: -184.877 Base-Backbone interact. energy: -2.610 local terms energy: -205.310508 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -650.768701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.768701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.168701 (E_RNA) where: Base-Base interactions energy: -368.654 where: short stacking energy: -164.183 Base-Backbone interact. energy: -1.550 local terms energy: -186.964795 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: -93.600 (S_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: -577.359234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.359234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.359234 (E_RNA) where: Base-Base interactions energy: -300.814 where: short stacking energy: -118.736 Base-Backbone interact. energy: -0.760 local terms energy: -176.784752 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -580.218898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.218898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.418898 (E_RNA) where: Base-Base interactions energy: -316.792 where: short stacking energy: -135.567 Base-Backbone interact. energy: -1.160 local terms energy: -161.467062 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: -100.800 (S_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: 454 Temperature: 0.900000 Total energy: -945.033877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.033877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.233877 (E_RNA) where: Base-Base interactions energy: -569.800 where: short stacking energy: -240.003 Base-Backbone interact. energy: -0.392 local terms energy: -274.042276 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -76.959 Dist. restrs. and SS energy: -100.800 (S_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: 454 Temperature: 0.950000 Total energy: -903.435652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.435652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.635652 (E_RNA) where: Base-Base interactions energy: -538.224 where: short stacking energy: -228.689 Base-Backbone interact. energy: -0.129 local terms energy: -264.282619 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -75.738 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -906.063923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.063923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.063923 (E_RNA) where: Base-Base interactions energy: -547.776 where: short stacking energy: -242.090 Base-Backbone interact. energy: -1.596 local terms energy: -257.692761 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -75.043 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -880.908776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.908776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.108776 (E_RNA) where: Base-Base interactions energy: -520.733 where: short stacking energy: -234.542 Base-Backbone interact. energy: -0.114 local terms energy: -259.261332 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -79.256 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -844.924874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.924874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.924874 (E_RNA) where: Base-Base interactions energy: -510.647 where: short stacking energy: -198.533 Base-Backbone interact. energy: -1.561 local terms energy: -233.716801 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -58.523 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -790.129449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.129449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.929449 (E_RNA) where: Base-Base interactions energy: -465.680 where: short stacking energy: -198.206 Base-Backbone interact. energy: -0.511 local terms energy: -226.738424 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -63.840 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -795.537710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.537710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.737710 (E_RNA) where: Base-Base interactions energy: -477.919 where: short stacking energy: -200.895 Base-Backbone interact. energy: 0.884 local terms energy: -217.702746 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -57.007 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -663.053219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.053219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.853219 (E_RNA) where: Base-Base interactions energy: -361.988 where: short stacking energy: -140.197 Base-Backbone interact. energy: -0.634 local terms energy: -203.231380 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: -97.200 (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: 454 Temperature: 1.300000 Total energy: -585.088923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.088923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.488923 (E_RNA) where: Base-Base interactions energy: -311.133 where: short stacking energy: -117.887 Base-Backbone interact. energy: -1.369 local terms energy: -178.987045 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -562.371005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.371005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.571005 (E_RNA) where: Base-Base interactions energy: -303.015 where: short stacking energy: -117.772 Base-Backbone interact. energy: 1.279 local terms energy: -159.834661 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: -100.800 (S_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: 455 Temperature: 0.900000 Total energy: -946.759896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.759896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.759896 (E_RNA) where: Base-Base interactions energy: -565.897 where: short stacking energy: -247.258 Base-Backbone interact. energy: -0.116 local terms energy: -281.747430 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -43.582 tors. eta vs tors. theta energy: -81.669 Dist. restrs. and SS energy: -99.000 (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: 455 Temperature: 0.950000 Total energy: -917.632451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.632451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.832451 (E_RNA) where: Base-Base interactions energy: -551.585 where: short stacking energy: -237.399 Base-Backbone interact. energy: 0.619 local terms energy: -265.866164 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -79.952 Dist. restrs. and SS energy: -100.800 (S_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: 455 Temperature: 1.000000 Total energy: -891.282867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.282867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.482867 (E_RNA) where: Base-Base interactions energy: -532.303 where: short stacking energy: -231.558 Base-Backbone interact. energy: -0.043 local terms energy: -258.136691 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -78.313 Dist. restrs. and SS energy: -100.800 (S_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: 455 Temperature: 1.050000 Total energy: -872.823242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.823242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.023242 (E_RNA) where: Base-Base interactions energy: -532.340 where: short stacking energy: -228.098 Base-Backbone interact. energy: -0.139 local terms energy: -239.544724 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -72.707 Dist. restrs. and SS energy: -100.800 (S_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: 455 Temperature: 1.100000 Total energy: -872.871422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.871422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.671422 (E_RNA) where: Base-Base interactions energy: -531.512 where: short stacking energy: -230.744 Base-Backbone interact. energy: 0.197 local terms energy: -244.355953 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -82.209 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -817.391449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.391449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.991449 (E_RNA) where: Base-Base interactions energy: -494.697 where: short stacking energy: -205.856 Base-Backbone interact. energy: -1.250 local terms energy: -226.045290 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -63.935 Dist. restrs. and SS energy: -95.400 (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: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -813.327452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.327452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.127452 (E_RNA) where: Base-Base interactions energy: -474.002 where: short stacking energy: -198.987 Base-Backbone interact. energy: -1.326 local terms energy: -240.799426 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -63.293 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -631.127564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.127564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.127564 (E_RNA) where: Base-Base interactions energy: -358.024 where: short stacking energy: -130.847 Base-Backbone interact. energy: -0.856 local terms energy: -173.247922 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: -99.000 (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: 455 Temperature: 1.300000 Total energy: -600.192029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.192029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.392029 (E_RNA) where: Base-Base interactions energy: -321.114 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.453 local terms energy: -177.825078 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -554.433200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.433200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.833200 (E_RNA) where: Base-Base interactions energy: -286.207 where: short stacking energy: -127.321 Base-Backbone interact. energy: 0.301 local terms energy: -174.926719 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -954.955563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.955563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.955563 (E_RNA) where: Base-Base interactions energy: -562.565 where: short stacking energy: -254.393 Base-Backbone interact. energy: -0.679 local terms energy: -292.712026 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -45.500 tors. eta vs tors. theta energy: -85.648 Dist. restrs. and SS energy: -99.000 (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: 456 Temperature: 0.950000 Total energy: -921.296847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.296847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.296847 (E_RNA) where: Base-Base interactions energy: -556.966 where: short stacking energy: -236.841 Base-Backbone interact. energy: -1.293 local terms energy: -264.037928 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -80.169 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -889.140180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.140180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.340180 (E_RNA) where: Base-Base interactions energy: -536.588 where: short stacking energy: -231.630 Base-Backbone interact. energy: -0.309 local terms energy: -251.442745 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -74.185 Dist. restrs. and SS energy: -100.800 (S_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: 456 Temperature: 1.050000 Total energy: -902.470033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.470033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.470033 (E_RNA) where: Base-Base interactions energy: -544.982 where: short stacking energy: -244.622 Base-Backbone interact. energy: 1.422 local terms energy: -259.909760 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -84.950 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -840.343953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.343953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.143953 (E_RNA) where: Base-Base interactions energy: -499.263 where: short stacking energy: -223.936 Base-Backbone interact. energy: -0.614 local terms energy: -243.266879 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -74.415 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -817.338044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.338044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.938044 (E_RNA) where: Base-Base interactions energy: -507.746 where: short stacking energy: -214.236 Base-Backbone interact. energy: -0.406 local terms energy: -213.786259 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -61.103 Dist. restrs. and SS energy: -95.400 (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: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -779.422221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.422221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.822221 (E_RNA) where: Base-Base interactions energy: -455.637 where: short stacking energy: -205.779 Base-Backbone interact. energy: -0.379 local terms energy: -229.805710 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -64.785 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -639.783564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.783564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.783564 (E_RNA) where: Base-Base interactions energy: -367.471 where: short stacking energy: -153.891 Base-Backbone interact. energy: 0.847 local terms energy: -174.159189 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: -99.000 (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: 456 Temperature: 1.300000 Total energy: -630.570392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.570392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.970392 (E_RNA) where: Base-Base interactions energy: -351.836 where: short stacking energy: -143.251 Base-Backbone interact. energy: -1.351 local terms energy: -183.783279 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -540.319166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.319166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.919166 (E_RNA) where: Base-Base interactions energy: -271.916 where: short stacking energy: -98.887 Base-Backbone interact. energy: 1.589 local terms energy: -174.591969 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -950.296166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.296166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.496166 (E_RNA) where: Base-Base interactions energy: -583.276 where: short stacking energy: -262.775 Base-Backbone interact. energy: -0.813 local terms energy: -265.406906 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -80.608 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -904.040203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.040203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.240203 (E_RNA) where: Base-Base interactions energy: -534.507 where: short stacking energy: -221.894 Base-Backbone interact. energy: -0.466 local terms energy: -268.267197 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -76.703 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -912.144802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.144802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.344802 (E_RNA) where: Base-Base interactions energy: -555.918 where: short stacking energy: -242.335 Base-Backbone interact. energy: -0.109 local terms energy: -255.317898 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -75.645 Dist. restrs. and SS energy: -100.800 (S_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: 457 Temperature: 1.050000 Total energy: -895.581765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.581765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.781765 (E_RNA) where: Base-Base interactions energy: -549.740 where: short stacking energy: -234.322 Base-Backbone interact. energy: 1.919 local terms energy: -246.960550 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -74.881 Dist. restrs. and SS energy: -100.800 (S_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: 457 Temperature: 1.100000 Total energy: -838.079893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.079893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.079893 (E_RNA) where: Base-Base interactions energy: -499.926 where: short stacking energy: -199.654 Base-Backbone interact. energy: 0.760 local terms energy: -239.913621 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -65.193 Dist. restrs. and SS energy: -99.000 (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: 457 Temperature: 1.150000 Total energy: -826.666893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.666893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.466893 (E_RNA) where: Base-Base interactions energy: -481.632 where: short stacking energy: -212.917 Base-Backbone interact. energy: -0.503 local terms energy: -247.332020 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -66.510 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -758.579298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.579298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.779298 (E_RNA) where: Base-Base interactions energy: -452.786 where: short stacking energy: -162.144 Base-Backbone interact. energy: -1.308 local terms energy: -203.684925 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -639.639692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.639692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.639692 (E_RNA) where: Base-Base interactions energy: -357.881 where: short stacking energy: -150.614 Base-Backbone interact. energy: 1.825 local terms energy: -184.583566 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -594.920138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.920138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.720138 (E_RNA) where: Base-Base interactions energy: -313.450 where: short stacking energy: -128.457 Base-Backbone interact. energy: 1.412 local terms energy: -185.682604 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -557.016118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.016118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.016118 (E_RNA) where: Base-Base interactions energy: -301.458 where: short stacking energy: -121.395 Base-Backbone interact. energy: 0.274 local terms energy: -156.832220 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -938.760490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.760490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.560490 (E_RNA) where: Base-Base interactions energy: -564.931 where: short stacking energy: -234.385 Base-Backbone interact. energy: -0.197 local terms energy: -276.432404 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -60.054 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -79.604 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -901.499465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.499465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.699465 (E_RNA) where: Base-Base interactions energy: -545.608 where: short stacking energy: -228.870 Base-Backbone interact. energy: -0.622 local terms energy: -254.469155 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -75.324 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -918.179729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.179729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.379729 (E_RNA) where: Base-Base interactions energy: -545.564 where: short stacking energy: -238.247 Base-Backbone interact. energy: -0.439 local terms energy: -271.376418 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -64.536 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -74.988 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -855.573914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.573914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.773914 (E_RNA) where: Base-Base interactions energy: -517.046 where: short stacking energy: -219.857 Base-Backbone interact. energy: -0.343 local terms energy: -237.384187 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -64.058 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -844.022409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.022409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.222409 (E_RNA) where: Base-Base interactions energy: -515.753 where: short stacking energy: -218.726 Base-Backbone interact. energy: -0.779 local terms energy: -226.690649 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -74.260 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -811.162464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.162464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.762464 (E_RNA) where: Base-Base interactions energy: -487.086 where: short stacking energy: -202.079 Base-Backbone interact. energy: -0.426 local terms energy: -228.250269 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -67.908 Dist. restrs. and SS energy: -95.400 (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: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -743.209346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.209346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.409346 (E_RNA) where: Base-Base interactions energy: -443.838 where: short stacking energy: -177.429 Base-Backbone interact. energy: 5.566 local terms energy: -204.136944 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -639.686499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.686499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.686499 (E_RNA) where: Base-Base interactions energy: -352.131 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.540 local terms energy: -188.015839 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -587.497501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.497501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.697501 (E_RNA) where: Base-Base interactions energy: -314.682 where: short stacking energy: -137.681 Base-Backbone interact. energy: -0.559 local terms energy: -171.456585 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -556.896332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.896332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.696332 (E_RNA) where: Base-Base interactions energy: -300.450 where: short stacking energy: -137.095 Base-Backbone interact. energy: 4.257 local terms energy: -163.503420 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -937.536251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.536251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.736251 (E_RNA) where: Base-Base interactions energy: -573.725 where: short stacking energy: -250.034 Base-Backbone interact. energy: -0.173 local terms energy: -262.838456 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -80.675 Dist. restrs. and SS energy: -100.800 (S_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: 459 Temperature: 0.950000 Total energy: -909.504234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.504234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.704234 (E_RNA) where: Base-Base interactions energy: -541.716 where: short stacking energy: -237.006 Base-Backbone interact. energy: -0.652 local terms energy: -266.335950 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -82.072 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -891.047246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.047246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.247246 (E_RNA) where: Base-Base interactions energy: -532.547 where: short stacking energy: -212.572 Base-Backbone interact. energy: -0.714 local terms energy: -256.986127 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -71.834 Dist. restrs. and SS energy: -100.800 (S_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: 459 Temperature: 1.050000 Total energy: -887.314982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.314982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.514982 (E_RNA) where: Base-Base interactions energy: -542.777 where: short stacking energy: -230.827 Base-Backbone interact. energy: -0.054 local terms energy: -243.684458 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -81.175 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -880.857967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.857967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.857967 (E_RNA) where: Base-Base interactions energy: -511.208 where: short stacking energy: -235.238 Base-Backbone interact. energy: -0.154 local terms energy: -270.495030 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -60.495 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -82.511 Dist. restrs. and SS energy: -99.000 (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: 459 Temperature: 1.150000 Total energy: -796.329476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.329476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.129476 (E_RNA) where: Base-Base interactions energy: -472.607 where: short stacking energy: -180.235 Base-Backbone interact. energy: -0.874 local terms energy: -225.648278 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -66.990 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -726.407315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.407315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.607315 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -191.898 Base-Backbone interact. energy: -0.300 local terms energy: -218.659133 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -56.405 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -653.263068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.263068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.063068 (E_RNA) where: Base-Base interactions energy: -342.983 where: short stacking energy: -158.007 Base-Backbone interact. energy: 2.141 local terms energy: -215.221243 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: -97.200 (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: 459 Temperature: 1.300000 Total energy: -596.140433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.140433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.340433 (E_RNA) where: Base-Base interactions energy: -325.380 where: short stacking energy: -142.942 Base-Backbone interact. energy: -0.995 local terms energy: -177.964809 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -582.754501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.754501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.754501 (E_RNA) where: Base-Base interactions energy: -309.408 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.637 local terms energy: -173.709246 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -941.981338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.981338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.981338 (E_RNA) where: Base-Base interactions energy: -580.818 where: short stacking energy: -245.137 Base-Backbone interact. energy: 0.507 local terms energy: -262.670100 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -81.399 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -913.806030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.806030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.006030 (E_RNA) where: Base-Base interactions energy: -537.380 where: short stacking energy: -223.548 Base-Backbone interact. energy: -0.408 local terms energy: -275.217721 where: bonds (distance) C4'-P energy: -57.412 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -58.254 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -75.164 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -916.814158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.814158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.014158 (E_RNA) where: Base-Base interactions energy: -556.488 where: short stacking energy: -241.558 Base-Backbone interact. energy: -0.785 local terms energy: -258.741350 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -71.865 Dist. restrs. and SS energy: -100.800 (S_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: 460 Temperature: 1.050000 Total energy: -860.714174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.714174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.914174 (E_RNA) where: Base-Base interactions energy: -512.671 where: short stacking energy: -221.412 Base-Backbone interact. energy: -0.460 local terms energy: -246.783409 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -71.221 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -883.859118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.859118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.059118 (E_RNA) where: Base-Base interactions energy: -517.575 where: short stacking energy: -234.434 Base-Backbone interact. energy: -0.467 local terms energy: -265.016708 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -81.358 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -814.542828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.542828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.742828 (E_RNA) where: Base-Base interactions energy: -496.352 where: short stacking energy: -205.175 Base-Backbone interact. energy: -0.019 local terms energy: -217.371885 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -67.344 Dist. restrs. and SS energy: -100.800 (S_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: 460 Temperature: 1.200000 Total energy: -780.692263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.692263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.092263 (E_RNA) where: Base-Base interactions energy: -479.203 where: short stacking energy: -193.702 Base-Backbone interact. energy: -1.303 local terms energy: -206.586036 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -63.452 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -640.204422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.204422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.004422 (E_RNA) where: Base-Base interactions energy: -353.774 where: short stacking energy: -150.475 Base-Backbone interact. energy: 2.600 local terms energy: -191.830684 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: -97.200 (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: 460 Temperature: 1.300000 Total energy: -617.172500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.172500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.172500 (E_RNA) where: Base-Base interactions energy: -330.751 where: short stacking energy: -137.275 Base-Backbone interact. energy: -0.665 local terms energy: -186.756329 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -566.181104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.181104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.181104 (E_RNA) where: Base-Base interactions energy: -309.736 where: short stacking energy: -120.990 Base-Backbone interact. energy: -1.923 local terms energy: -155.522052 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -960.360439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.360439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.560439 (E_RNA) where: Base-Base interactions energy: -582.250 where: short stacking energy: -251.957 Base-Backbone interact. energy: -0.111 local terms energy: -277.199296 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -81.881 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -920.494121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.494121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.494121 (E_RNA) where: Base-Base interactions energy: -554.264 where: short stacking energy: -247.490 Base-Backbone interact. energy: -0.434 local terms energy: -266.795879 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -74.945 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -904.535371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.535371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.735371 (E_RNA) where: Base-Base interactions energy: -543.897 where: short stacking energy: -225.079 Base-Backbone interact. energy: -0.854 local terms energy: -258.983757 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -79.277 Dist. restrs. and SS energy: -100.800 (S_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: 461 Temperature: 1.050000 Total energy: -897.948290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.948290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.948290 (E_RNA) where: Base-Base interactions energy: -550.701 where: short stacking energy: -239.136 Base-Backbone interact. energy: -0.012 local terms energy: -248.234618 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -83.928 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -856.086465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.086465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.286465 (E_RNA) where: Base-Base interactions energy: -498.251 where: short stacking energy: -221.047 Base-Backbone interact. energy: -0.274 local terms energy: -256.761538 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -72.173 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -804.759088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.759088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.359088 (E_RNA) where: Base-Base interactions energy: -471.281 where: short stacking energy: -210.041 Base-Backbone interact. energy: -1.152 local terms energy: -236.926104 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -61.392 Dist. restrs. and SS energy: -95.400 (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: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -761.487471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.487471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.487471 (E_RNA) where: Base-Base interactions energy: -446.420 where: short stacking energy: -205.069 Base-Backbone interact. energy: 2.033 local terms energy: -218.100034 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -63.171 Dist. restrs. and SS energy: -99.000 (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: 461 Temperature: 1.250000 Total energy: -648.982007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.982007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.782007 (E_RNA) where: Base-Base interactions energy: -354.985 where: short stacking energy: -145.348 Base-Backbone interact. energy: -1.698 local terms energy: -195.099594 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: -97.200 (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: 461 Temperature: 1.300000 Total energy: -601.221342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.221342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.221342 (E_RNA) where: Base-Base interactions energy: -320.708 where: short stacking energy: -142.394 Base-Backbone interact. energy: 1.573 local terms energy: -183.086272 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -541.150091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.150091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.950091 (E_RNA) where: Base-Base interactions energy: -287.395 where: short stacking energy: -118.052 Base-Backbone interact. energy: 1.467 local terms energy: -158.021982 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -925.845243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.845243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.845243 (E_RNA) where: Base-Base interactions energy: -567.275 where: short stacking energy: -244.762 Base-Backbone interact. energy: -1.121 local terms energy: -258.449011 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -74.361 Dist. restrs. and SS energy: -99.000 (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: 462 Temperature: 0.950000 Total energy: -909.367854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.367854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.367854 (E_RNA) where: Base-Base interactions energy: -545.035 where: short stacking energy: -230.768 Base-Backbone interact. energy: -0.636 local terms energy: -264.697077 where: bonds (distance) C4'-P energy: -56.486 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -70.173 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -905.447643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.447643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.647643 (E_RNA) where: Base-Base interactions energy: -550.514 where: short stacking energy: -227.366 Base-Backbone interact. energy: -0.485 local terms energy: -253.648914 where: bonds (distance) C4'-P energy: -52.185 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -73.268 Dist. restrs. and SS energy: -100.800 (S_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: 462 Temperature: 1.050000 Total energy: -898.031686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.031686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.231686 (E_RNA) where: Base-Base interactions energy: -525.271 where: short stacking energy: -238.740 Base-Backbone interact. energy: -0.280 local terms energy: -271.680946 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -83.441 Dist. restrs. and SS energy: -100.800 (S_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: -824.641166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.641166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.441166 (E_RNA) where: Base-Base interactions energy: -473.053 where: short stacking energy: -199.919 Base-Backbone interact. energy: -0.892 local terms energy: -253.496412 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -74.309 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -832.340728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.340728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.340728 (E_RNA) where: Base-Base interactions energy: -489.644 where: short stacking energy: -214.761 Base-Backbone interact. energy: -1.812 local terms energy: -241.884879 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -70.077 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -774.769121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.769121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.769121 (E_RNA) where: Base-Base interactions energy: -458.316 where: short stacking energy: -196.347 Base-Backbone interact. energy: -0.673 local terms energy: -216.779937 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -56.602 Dist. restrs. and SS energy: -99.000 (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: 462 Temperature: 1.250000 Total energy: -639.943422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.943422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.143422 (E_RNA) where: Base-Base interactions energy: -342.986 where: short stacking energy: -142.921 Base-Backbone interact. energy: 1.462 local terms energy: -197.619900 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -619.797320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.797320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.797320 (E_RNA) where: Base-Base interactions energy: -338.058 where: short stacking energy: -147.418 Base-Backbone interact. energy: 0.205 local terms energy: -182.944255 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -560.221526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.221526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.021526 (E_RNA) where: Base-Base interactions energy: -305.364 where: short stacking energy: -124.879 Base-Backbone interact. energy: 5.603 local terms energy: -163.260664 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -932.073099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.073099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.273099 (E_RNA) where: Base-Base interactions energy: -577.749 where: short stacking energy: -229.306 Base-Backbone interact. energy: 0.766 local terms energy: -254.289869 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -75.206 Dist. restrs. and SS energy: -100.800 (S_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: 463 Temperature: 0.950000 Total energy: -916.904718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.904718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.304718 (E_RNA) where: Base-Base interactions energy: -556.760 where: short stacking energy: -239.289 Base-Backbone interact. energy: -0.846 local terms energy: -265.698718 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -81.659 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -900.740216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.740216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.940216 (E_RNA) where: Base-Base interactions energy: -537.069 where: short stacking energy: -238.927 Base-Backbone interact. energy: -0.011 local terms energy: -262.860452 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -69.509 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -890.675931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.675931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.275931 (E_RNA) where: Base-Base interactions energy: -549.096 where: short stacking energy: -241.739 Base-Backbone interact. energy: -0.280 local terms energy: -245.900026 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -80.097 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -835.129883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.129883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.929883 (E_RNA) where: Base-Base interactions energy: -500.433 where: short stacking energy: -196.293 Base-Backbone interact. energy: 0.823 local terms energy: -238.319274 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -56.963 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -838.897702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.897702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.097702 (E_RNA) where: Base-Base interactions energy: -504.031 where: short stacking energy: -202.754 Base-Backbone interact. energy: -0.142 local terms energy: -233.925299 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -71.339 Dist. restrs. and SS energy: -100.800 (S_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: 463 Temperature: 1.200000 Total energy: -759.481721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.481721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.681721 (E_RNA) where: Base-Base interactions energy: -450.592 where: short stacking energy: -185.419 Base-Backbone interact. energy: 3.759 local terms energy: -211.848193 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -57.089 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -625.745647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.745647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.545647 (E_RNA) where: Base-Base interactions energy: -347.696 where: short stacking energy: -149.526 Base-Backbone interact. energy: -0.162 local terms energy: -180.688594 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: -97.200 (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: 463 Temperature: 1.300000 Total energy: -615.314413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.314413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.114413 (E_RNA) where: Base-Base interactions energy: -344.882 where: short stacking energy: -143.721 Base-Backbone interact. energy: -0.514 local terms energy: -172.718276 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -572.102332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.102332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.302332 (E_RNA) where: Base-Base interactions energy: -310.404 where: short stacking energy: -137.486 Base-Backbone interact. energy: 0.505 local terms energy: -170.402843 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: -91.800 (S_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: 464 Temperature: 0.900000 Total energy: -932.870140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.870140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.070140 (E_RNA) where: Base-Base interactions energy: -572.111 where: short stacking energy: -239.660 Base-Backbone interact. energy: -0.392 local terms energy: -259.567832 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -70.353 Dist. restrs. and SS energy: -100.800 (S_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: 464 Temperature: 0.950000 Total energy: -906.936045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.936045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.936045 (E_RNA) where: Base-Base interactions energy: -541.489 where: short stacking energy: -231.588 Base-Backbone interact. energy: 1.256 local terms energy: -267.702139 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -46.329 tors. eta vs tors. theta energy: -76.360 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -911.057218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.057218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.057218 (E_RNA) where: Base-Base interactions energy: -551.803 where: short stacking energy: -232.819 Base-Backbone interact. energy: -0.259 local terms energy: -259.994337 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -74.306 Dist. restrs. and SS energy: -99.000 (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: 464 Temperature: 1.050000 Total energy: -878.824314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.824314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.024314 (E_RNA) where: Base-Base interactions energy: -531.738 where: short stacking energy: -224.086 Base-Backbone interact. energy: -0.231 local terms energy: -246.055335 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -68.006 Dist. restrs. and SS energy: -100.800 (S_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: -827.816306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.816306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.016306 (E_RNA) where: Base-Base interactions energy: -504.171 where: short stacking energy: -191.977 Base-Backbone interact. energy: -0.214 local terms energy: -222.631765 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -64.264 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -804.168712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.168712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.368712 (E_RNA) where: Base-Base interactions energy: -461.416 where: short stacking energy: -203.935 Base-Backbone interact. energy: -0.436 local terms energy: -241.516449 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -67.704 Dist. restrs. and SS energy: -100.800 (S_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: 464 Temperature: 1.200000 Total energy: -773.272723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.272723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.272723 (E_RNA) where: Base-Base interactions energy: -449.842 where: short stacking energy: -201.034 Base-Backbone interact. energy: -2.035 local terms energy: -222.395179 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -63.345 Dist. restrs. and SS energy: -99.000 (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: 464 Temperature: 1.250000 Total energy: -625.250222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.250222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.050222 (E_RNA) where: Base-Base interactions energy: -319.342 where: short stacking energy: -129.051 Base-Backbone interact. energy: 0.557 local terms energy: -209.265216 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -584.471835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.471835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.271835 (E_RNA) where: Base-Base interactions energy: -319.616 where: short stacking energy: -134.055 Base-Backbone interact. energy: -1.065 local terms energy: -166.591321 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -620.702434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.702434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.702434 (E_RNA) where: Base-Base interactions energy: -343.029 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.688 local terms energy: -177.985440 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -943.499676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.499676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.699676 (E_RNA) where: Base-Base interactions energy: -581.897 where: short stacking energy: -236.275 Base-Backbone interact. energy: -0.802 local terms energy: -260.000314 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -922.352829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.352829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.352829 (E_RNA) where: Base-Base interactions energy: -555.850 where: short stacking energy: -250.721 Base-Backbone interact. energy: -1.569 local terms energy: -265.933892 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -79.088 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -893.688021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.688021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.888021 (E_RNA) where: Base-Base interactions energy: -534.841 where: short stacking energy: -230.628 Base-Backbone interact. energy: -0.150 local terms energy: -257.896328 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -76.356 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -890.591032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.591032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.591032 (E_RNA) where: Base-Base interactions energy: -529.798 where: short stacking energy: -243.482 Base-Backbone interact. energy: -0.613 local terms energy: -261.179855 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -76.043 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -861.082015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.082015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.082015 (E_RNA) where: Base-Base interactions energy: -527.560 where: short stacking energy: -213.747 Base-Backbone interact. energy: -1.088 local terms energy: -233.433317 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -71.317 Dist. restrs. and SS energy: -99.000 (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: 465 Temperature: 1.150000 Total energy: -787.751262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.751262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.751262 (E_RNA) where: Base-Base interactions energy: -455.280 where: short stacking energy: -191.264 Base-Backbone interact. energy: -0.406 local terms energy: -233.064808 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -59.668 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -750.757048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.757048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.757048 (E_RNA) where: Base-Base interactions energy: -425.659 where: short stacking energy: -175.212 Base-Backbone interact. energy: 1.130 local terms energy: -227.228629 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -586.899700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.899700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.899700 (E_RNA) where: Base-Base interactions energy: -315.784 where: short stacking energy: -134.261 Base-Backbone interact. energy: -0.672 local terms energy: -171.443826 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: -99.000 (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: 465 Temperature: 1.300000 Total energy: -602.048287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.648287 (E_RNA) where: Base-Base interactions energy: -339.708 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.561 local terms energy: -166.379199 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -575.545701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.545701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.345701 (E_RNA) where: Base-Base interactions energy: -292.111 where: short stacking energy: -127.961 Base-Backbone interact. energy: -2.859 local terms energy: -183.376162 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -931.569615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.569615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.569615 (E_RNA) where: Base-Base interactions energy: -573.805 where: short stacking energy: -240.609 Base-Backbone interact. energy: 0.149 local terms energy: -258.912824 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -80.250 Dist. restrs. and SS energy: -99.000 (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: 466 Temperature: 0.950000 Total energy: -925.794623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.794623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.594623 (E_RNA) where: Base-Base interactions energy: -553.769 where: short stacking energy: -243.192 Base-Backbone interact. energy: -1.387 local terms energy: -273.438344 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -81.344 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -892.720405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.720405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.720405 (E_RNA) where: Base-Base interactions energy: -544.235 where: short stacking energy: -234.982 Base-Backbone interact. energy: -0.287 local terms energy: -249.198784 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -72.233 Dist. restrs. and SS energy: -99.000 (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: 466 Temperature: 1.050000 Total energy: -883.157688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.157688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.757688 (E_RNA) where: Base-Base interactions energy: -535.286 where: short stacking energy: -218.517 Base-Backbone interact. energy: 0.513 local terms energy: -252.984434 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -77.995 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -844.116281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.116281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.316281 (E_RNA) where: Base-Base interactions energy: -492.751 where: short stacking energy: -195.085 Base-Backbone interact. energy: -0.236 local terms energy: -250.329122 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -62.424 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -812.647849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.647849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.647849 (E_RNA) where: Base-Base interactions energy: -499.893 where: short stacking energy: -194.814 Base-Backbone interact. energy: -0.104 local terms energy: -213.650502 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -59.372 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -737.016816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.016816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.816816 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -181.503 Base-Backbone interact. energy: -0.111 local terms energy: -213.152255 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -60.228 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -653.558561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.558561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.758561 (E_RNA) where: Base-Base interactions energy: -363.670 where: short stacking energy: -164.751 Base-Backbone interact. energy: -1.073 local terms energy: -188.015578 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -610.956008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.956008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.156008 (E_RNA) where: Base-Base interactions energy: -324.438 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.725 local terms energy: -184.993484 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -574.972169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.972169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.972169 (E_RNA) where: Base-Base interactions energy: -315.239 where: short stacking energy: -119.968 Base-Backbone interact. energy: -0.467 local terms energy: -160.265694 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -943.930659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.930659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.130659 (E_RNA) where: Base-Base interactions energy: -577.530 where: short stacking energy: -228.875 Base-Backbone interact. energy: -0.884 local terms energy: -264.717214 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -76.050 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -921.266665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.266665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.266665 (E_RNA) where: Base-Base interactions energy: -559.109 where: short stacking energy: -237.119 Base-Backbone interact. energy: 1.029 local terms energy: -264.186578 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -78.612 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -884.644387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.644387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.644387 (E_RNA) where: Base-Base interactions energy: -554.670 where: short stacking energy: -228.669 Base-Backbone interact. energy: 0.184 local terms energy: -231.158644 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -68.621 Dist. restrs. and SS energy: -99.000 (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: 467 Temperature: 1.050000 Total energy: -885.899829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.899829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.099829 (E_RNA) where: Base-Base interactions energy: -528.913 where: short stacking energy: -233.156 Base-Backbone interact. energy: -0.010 local terms energy: -256.176242 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -81.106 Dist. restrs. and SS energy: -100.800 (S_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: 467 Temperature: 1.100000 Total energy: -834.239044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.239044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.439044 (E_RNA) where: Base-Base interactions energy: -484.442 where: short stacking energy: -212.150 Base-Backbone interact. energy: 0.548 local terms energy: -249.544995 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -65.476 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -829.472774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.472774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.072774 (E_RNA) where: Base-Base interactions energy: -494.753 where: short stacking energy: -207.820 Base-Backbone interact. energy: -0.183 local terms energy: -239.136766 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -67.382 Dist. restrs. and SS energy: -95.400 (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: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -788.713284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.713284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.713284 (E_RNA) where: Base-Base interactions energy: -481.575 where: short stacking energy: -205.377 Base-Backbone interact. energy: -1.358 local terms energy: -206.780599 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -62.653 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -629.308279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.308279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.108279 (E_RNA) where: Base-Base interactions energy: -340.725 where: short stacking energy: -149.372 Base-Backbone interact. energy: -0.280 local terms energy: -191.103118 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: -97.200 (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: 467 Temperature: 1.300000 Total energy: -617.589883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.589883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.789883 (E_RNA) where: Base-Base interactions energy: -336.768 where: short stacking energy: -143.182 Base-Backbone interact. energy: -1.231 local terms energy: -178.790426 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -592.631706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.631706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.831706 (E_RNA) where: Base-Base interactions energy: -321.712 where: short stacking energy: -143.249 Base-Backbone interact. energy: 0.194 local terms energy: -170.313318 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: -100.800 (S_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: 468 Temperature: 0.900000 Total energy: -938.324783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.324783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.324783 (E_RNA) where: Base-Base interactions energy: -573.019 where: short stacking energy: -226.528 Base-Backbone interact. energy: -1.507 local terms energy: -264.798564 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -80.567 Dist. restrs. and SS energy: -99.000 (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: 468 Temperature: 0.950000 Total energy: -919.242807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.242807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.442807 (E_RNA) where: Base-Base interactions energy: -550.988 where: short stacking energy: -247.206 Base-Backbone interact. energy: 0.023 local terms energy: -267.477290 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -81.703 Dist. restrs. and SS energy: -100.800 (S_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: 468 Temperature: 1.000000 Total energy: -895.006572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.006572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.606572 (E_RNA) where: Base-Base interactions energy: -538.770 where: short stacking energy: -233.926 Base-Backbone interact. energy: -0.026 local terms energy: -260.810688 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -78.522 Dist. restrs. and SS energy: -95.400 (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: 468 Temperature: 1.050000 Total energy: -845.171159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.171159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.171159 (E_RNA) where: Base-Base interactions energy: -504.055 where: short stacking energy: -226.558 Base-Backbone interact. energy: -0.849 local terms energy: -241.267262 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -67.614 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -831.937889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.937889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.937889 (E_RNA) where: Base-Base interactions energy: -499.101 where: short stacking energy: -207.152 Base-Backbone interact. energy: 0.701 local terms energy: -234.537893 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -70.082 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -802.023483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.023483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.023483 (E_RNA) where: Base-Base interactions energy: -480.050 where: short stacking energy: -210.264 Base-Backbone interact. energy: 3.454 local terms energy: -226.427657 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -65.638 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -821.233207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.233207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.233207 (E_RNA) where: Base-Base interactions energy: -496.210 where: short stacking energy: -207.951 Base-Backbone interact. energy: -0.574 local terms energy: -225.449320 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -68.343 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -620.951051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.951051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.751051 (E_RNA) where: Base-Base interactions energy: -329.926 where: short stacking energy: -146.207 Base-Backbone interact. energy: -1.135 local terms energy: -192.690778 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: -97.200 (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: 468 Temperature: 1.300000 Total energy: -612.173586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.173586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.173586 (E_RNA) where: Base-Base interactions energy: -322.719 where: short stacking energy: -141.706 Base-Backbone interact. energy: -0.721 local terms energy: -189.733278 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: -99.000 (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: 468 Temperature: 1.350000 Total energy: -596.299246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.299246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.099246 (E_RNA) where: Base-Base interactions energy: -319.658 where: short stacking energy: -136.097 Base-Backbone interact. energy: 0.881 local terms energy: -180.323033 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -950.289552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.289552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.289552 (E_RNA) where: Base-Base interactions energy: -580.811 where: short stacking energy: -236.351 Base-Backbone interact. energy: -0.179 local terms energy: -270.298598 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -75.457 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -912.485899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.485899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.285899 (E_RNA) where: Base-Base interactions energy: -539.535 where: short stacking energy: -243.186 Base-Backbone interact. energy: -0.177 local terms energy: -275.574493 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -79.140 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -929.137758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.137758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.737758 (E_RNA) where: Base-Base interactions energy: -578.393 where: short stacking energy: -247.999 Base-Backbone interact. energy: -0.242 local terms energy: -255.102614 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -79.130 Dist. restrs. and SS energy: -95.400 (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: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -871.329659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.329659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.329659 (E_RNA) where: Base-Base interactions energy: -516.064 where: short stacking energy: -218.343 Base-Backbone interact. energy: -0.228 local terms energy: -256.037356 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -70.987 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -848.089618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.089618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.089618 (E_RNA) where: Base-Base interactions energy: -504.250 where: short stacking energy: -217.472 Base-Backbone interact. energy: -0.104 local terms energy: -244.735648 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -73.626 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -800.264370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.264370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.464370 (E_RNA) where: Base-Base interactions energy: -486.270 where: short stacking energy: -210.530 Base-Backbone interact. energy: 1.883 local terms energy: -215.076967 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -70.466 Dist. restrs. and SS energy: -100.800 (S_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: 469 Temperature: 1.200000 Total energy: -798.457447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.457447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.257447 (E_RNA) where: Base-Base interactions energy: -493.499 where: short stacking energy: -208.553 Base-Backbone interact. energy: -0.614 local terms energy: -207.144513 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -58.184 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -619.050179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.050179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.250179 (E_RNA) where: Base-Base interactions energy: -338.307 where: short stacking energy: -133.063 Base-Backbone interact. energy: -0.756 local terms energy: -179.186454 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -634.622696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.622696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.022696 (E_RNA) where: Base-Base interactions energy: -340.254 where: short stacking energy: -157.074 Base-Backbone interact. energy: -1.445 local terms energy: -199.323458 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -599.950213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.950213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.950213 (E_RNA) where: Base-Base interactions energy: -320.566 where: short stacking energy: -135.703 Base-Backbone interact. energy: -0.052 local terms energy: -180.332202 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -935.168096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.168096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.368096 (E_RNA) where: Base-Base interactions energy: -556.100 where: short stacking energy: -236.104 Base-Backbone interact. energy: -1.010 local terms energy: -277.258315 where: bonds (distance) C4'-P energy: -57.209 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -79.589 Dist. restrs. and SS energy: -100.800 (S_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: 470 Temperature: 0.950000 Total energy: -923.676442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.676442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.876442 (E_RNA) where: Base-Base interactions energy: -561.026 where: short stacking energy: -248.160 Base-Backbone interact. energy: -0.811 local terms energy: -261.039970 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -81.666 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -902.882034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.882034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.082034 (E_RNA) where: Base-Base interactions energy: -539.657 where: short stacking energy: -240.295 Base-Backbone interact. energy: -0.839 local terms energy: -261.585561 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -57.756 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -76.673 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -888.785998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.785998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.985998 (E_RNA) where: Base-Base interactions energy: -533.277 where: short stacking energy: -234.191 Base-Backbone interact. energy: -0.455 local terms energy: -254.253739 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -75.804 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -846.987058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.987058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.987058 (E_RNA) where: Base-Base interactions energy: -504.914 where: short stacking energy: -214.642 Base-Backbone interact. energy: -0.402 local terms energy: -242.671396 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -75.053 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -797.355688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.355688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.555688 (E_RNA) where: Base-Base interactions energy: -481.144 where: short stacking energy: -194.962 Base-Backbone interact. energy: 1.022 local terms energy: -216.433564 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -59.709 Dist. restrs. and SS energy: -100.800 (S_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: 470 Temperature: 1.200000 Total energy: -801.350411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.350411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.550411 (E_RNA) where: Base-Base interactions energy: -470.580 where: short stacking energy: -199.814 Base-Backbone interact. energy: 0.518 local terms energy: -230.487970 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -65.746 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -644.375627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.375627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.975627 (E_RNA) where: Base-Base interactions energy: -355.730 where: short stacking energy: -159.288 Base-Backbone interact. energy: 0.263 local terms energy: -193.508844 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -617.833565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.833565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.433565 (E_RNA) where: Base-Base interactions energy: -325.057 where: short stacking energy: -122.826 Base-Backbone interact. energy: 2.105 local terms energy: -199.480713 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -563.839124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.839124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.839124 (E_RNA) where: Base-Base interactions energy: -281.830 where: short stacking energy: -119.685 Base-Backbone interact. energy: -1.363 local terms energy: -181.645830 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -931.553508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.553508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.753508 (E_RNA) where: Base-Base interactions energy: -563.036 where: short stacking energy: -229.565 Base-Backbone interact. energy: -1.285 local terms energy: -266.432719 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -75.683 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -913.072240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.072240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.272240 (E_RNA) where: Base-Base interactions energy: -539.481 where: short stacking energy: -230.177 Base-Backbone interact. energy: -0.078 local terms energy: -272.713505 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -83.563 Dist. restrs. and SS energy: -100.800 (S_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: -909.526448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.526448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.126448 (E_RNA) where: Base-Base interactions energy: -569.282 where: short stacking energy: -245.030 Base-Backbone interact. energy: -0.317 local terms energy: -244.527755 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -76.683 Dist. restrs. and SS energy: -95.400 (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: 471 Temperature: 1.050000 Total energy: -862.597675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.597675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.997675 (E_RNA) where: Base-Base interactions energy: -510.257 where: short stacking energy: -207.512 Base-Backbone interact. energy: -0.132 local terms energy: -258.609265 where: bonds (distance) C4'-P energy: -52.185 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -72.869 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -857.586228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.586228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.386228 (E_RNA) where: Base-Base interactions energy: -519.994 where: short stacking energy: -227.880 Base-Backbone interact. energy: -0.067 local terms energy: -240.324749 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -75.456 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -795.339210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.339210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.539210 (E_RNA) where: Base-Base interactions energy: -472.754 where: short stacking energy: -196.943 Base-Backbone interact. energy: -0.428 local terms energy: -221.356351 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -56.622 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -778.227874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.227874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.427874 (E_RNA) where: Base-Base interactions energy: -470.737 where: short stacking energy: -195.896 Base-Backbone interact. energy: -0.456 local terms energy: -206.235338 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -63.293 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -635.890335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.890335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.090335 (E_RNA) where: Base-Base interactions energy: -335.828 where: short stacking energy: -139.425 Base-Backbone interact. energy: -1.828 local terms energy: -197.434354 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -621.700011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.700011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.500011 (E_RNA) where: Base-Base interactions energy: -331.232 where: short stacking energy: -148.014 Base-Backbone interact. energy: -1.090 local terms energy: -192.177918 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -634.720997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.720997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.720997 (E_RNA) where: Base-Base interactions energy: -354.058 where: short stacking energy: -144.623 Base-Backbone interact. energy: -1.190 local terms energy: -180.472899 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -930.986365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.986365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.986365 (E_RNA) where: Base-Base interactions energy: -566.521 where: short stacking energy: -240.944 Base-Backbone interact. energy: 0.428 local terms energy: -265.892900 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -79.935 Dist. restrs. and SS energy: -99.000 (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: 472 Temperature: 0.950000 Total energy: -903.463472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.463472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.463472 (E_RNA) where: Base-Base interactions energy: -546.774 where: short stacking energy: -238.146 Base-Backbone interact. energy: -0.110 local terms energy: -257.579079 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -79.641 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -849.706129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.706129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.706129 (E_RNA) where: Base-Base interactions energy: -499.925 where: short stacking energy: -217.330 Base-Backbone interact. energy: -0.226 local terms energy: -250.554562 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -68.757 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -879.769395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.769395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.969395 (E_RNA) where: Base-Base interactions energy: -533.550 where: short stacking energy: -214.492 Base-Backbone interact. energy: -0.186 local terms energy: -245.233072 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -73.374 Dist. restrs. and SS energy: -100.800 (S_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: 472 Temperature: 1.100000 Total energy: -849.530981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.530981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.130981 (E_RNA) where: Base-Base interactions energy: -511.564 where: short stacking energy: -214.652 Base-Backbone interact. energy: -0.434 local terms energy: -242.133033 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -65.958 Dist. restrs. and SS energy: -95.400 (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: 472 Temperature: 1.150000 Total energy: -817.199604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.199604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.199604 (E_RNA) where: Base-Base interactions energy: -504.891 where: short stacking energy: -206.204 Base-Backbone interact. energy: -0.319 local terms energy: -212.989513 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -65.214 Dist. restrs. and SS energy: -99.000 (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: 472 Temperature: 1.200000 Total energy: -778.388127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.388127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.988127 (E_RNA) where: Base-Base interactions energy: -467.162 where: short stacking energy: -203.139 Base-Backbone interact. energy: -0.053 local terms energy: -215.773490 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -60.236 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -619.005697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.005697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.805697 (E_RNA) where: Base-Base interactions energy: -333.227 where: short stacking energy: -139.616 Base-Backbone interact. energy: -0.559 local terms energy: -188.019674 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -627.023368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.023368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.023368 (E_RNA) where: Base-Base interactions energy: -357.422 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.825 local terms energy: -169.776032 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -607.620584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.620584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.020584 (E_RNA) where: Base-Base interactions energy: -340.831 where: short stacking energy: -143.786 Base-Backbone interact. energy: 0.645 local terms energy: -173.834673 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -925.060907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.060907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.060907 (E_RNA) where: Base-Base interactions energy: -571.263 where: short stacking energy: -241.613 Base-Backbone interact. energy: 1.349 local terms energy: -256.147160 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -78.716 Dist. restrs. and SS energy: -99.000 (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: 473 Temperature: 0.950000 Total energy: -897.431547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.431547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.431547 (E_RNA) where: Base-Base interactions energy: -545.848 where: short stacking energy: -234.290 Base-Backbone interact. energy: -0.410 local terms energy: -252.173915 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -79.839 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -865.074472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.074472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.274472 (E_RNA) where: Base-Base interactions energy: -507.310 where: short stacking energy: -214.005 Base-Backbone interact. energy: -0.259 local terms energy: -256.705907 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -68.847 Dist. restrs. and SS energy: -100.800 (S_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: -893.276324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.276324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.476324 (E_RNA) where: Base-Base interactions energy: -542.714 where: short stacking energy: -227.255 Base-Backbone interact. energy: -0.501 local terms energy: -249.261040 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -77.638 Dist. restrs. and SS energy: -100.800 (S_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: 473 Temperature: 1.100000 Total energy: -874.446119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.446119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.446119 (E_RNA) where: Base-Base interactions energy: -532.992 where: short stacking energy: -237.805 Base-Backbone interact. energy: -0.172 local terms energy: -242.281603 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -77.903 Dist. restrs. and SS energy: -99.000 (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: 473 Temperature: 1.150000 Total energy: -818.839278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.839278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.839278 (E_RNA) where: Base-Base interactions energy: -479.794 where: short stacking energy: -193.922 Base-Backbone interact. energy: 1.497 local terms energy: -241.543077 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -61.334 Dist. restrs. and SS energy: -99.000 (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: 473 Temperature: 1.200000 Total energy: -781.452549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.452549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.452549 (E_RNA) where: Base-Base interactions energy: -465.496 where: short stacking energy: -182.565 Base-Backbone interact. energy: -1.200 local terms energy: -215.757129 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -56.436 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -631.452140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.452140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.452140 (E_RNA) where: Base-Base interactions energy: -353.368 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.309 local terms energy: -178.774354 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: -99.000 (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: 473 Temperature: 1.300000 Total energy: -628.262624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.262624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.462624 (E_RNA) where: Base-Base interactions energy: -328.234 where: short stacking energy: -122.916 Base-Backbone interact. energy: 0.790 local terms energy: -200.018507 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -591.783649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.983649 (E_RNA) where: Base-Base interactions energy: -320.855 where: short stacking energy: -125.225 Base-Backbone interact. energy: -0.921 local terms energy: -169.207383 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: -100.800 (S_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: 474 Temperature: 0.900000 Total energy: -944.264547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.264547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.264547 (E_RNA) where: Base-Base interactions energy: -570.419 where: short stacking energy: -240.532 Base-Backbone interact. energy: -0.295 local terms energy: -274.550875 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -82.627 Dist. restrs. and SS energy: -99.000 (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: 474 Temperature: 0.950000 Total energy: -902.764104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.764104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.964104 (E_RNA) where: Base-Base interactions energy: -538.127 where: short stacking energy: -237.950 Base-Backbone interact. energy: -0.010 local terms energy: -263.826736 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -79.718 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -868.539748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.539748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.539748 (E_RNA) where: Base-Base interactions energy: -509.493 where: short stacking energy: -207.147 Base-Backbone interact. energy: -0.303 local terms energy: -259.743850 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -78.093 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -855.450777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.450777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.450777 (E_RNA) where: Base-Base interactions energy: -514.796 where: short stacking energy: -226.537 Base-Backbone interact. energy: -0.567 local terms energy: -241.087652 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -66.082 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -839.717351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.717351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.917351 (E_RNA) where: Base-Base interactions energy: -496.918 where: short stacking energy: -201.100 Base-Backbone interact. energy: -0.121 local terms energy: -241.878774 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -63.253 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -820.689772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.689772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.689772 (E_RNA) where: Base-Base interactions energy: -487.403 where: short stacking energy: -207.672 Base-Backbone interact. energy: -0.768 local terms energy: -233.517910 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -65.081 Dist. restrs. and SS energy: -99.000 (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: 474 Temperature: 1.200000 Total energy: -802.172978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.172978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.172978 (E_RNA) where: Base-Base interactions energy: -467.782 where: short stacking energy: -184.789 Base-Backbone interact. energy: -1.059 local terms energy: -234.331478 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -70.865 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -649.988031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.988031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.188031 (E_RNA) where: Base-Base interactions energy: -343.228 where: short stacking energy: -154.330 Base-Backbone interact. energy: 2.467 local terms energy: -208.427317 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -616.857614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.857614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.057614 (E_RNA) where: Base-Base interactions energy: -324.491 where: short stacking energy: -143.302 Base-Backbone interact. energy: -0.138 local terms energy: -191.428510 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -601.308744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.308744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.308744 (E_RNA) where: Base-Base interactions energy: -330.919 where: short stacking energy: -156.575 Base-Backbone interact. energy: 0.195 local terms energy: -171.584089 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -914.663815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.663815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.863815 (E_RNA) where: Base-Base interactions energy: -558.262 where: short stacking energy: -252.934 Base-Backbone interact. energy: -0.599 local terms energy: -255.003045 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -80.863 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -920.891598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.891598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.091598 (E_RNA) where: Base-Base interactions energy: -553.407 where: short stacking energy: -235.205 Base-Backbone interact. energy: -0.468 local terms energy: -266.216853 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -76.763 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -877.171015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.171015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.371015 (E_RNA) where: Base-Base interactions energy: -530.271 where: short stacking energy: -224.728 Base-Backbone interact. energy: -1.584 local terms energy: -244.515968 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -74.393 Dist. restrs. and SS energy: -100.800 (S_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: -891.945446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.945446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.545446 (E_RNA) where: Base-Base interactions energy: -532.248 where: short stacking energy: -225.763 Base-Backbone interact. energy: -0.114 local terms energy: -264.183221 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -838.656089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.656089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.656089 (E_RNA) where: Base-Base interactions energy: -493.549 where: short stacking energy: -222.375 Base-Backbone interact. energy: -0.111 local terms energy: -245.995522 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -72.427 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -835.783143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.783143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.783143 (E_RNA) where: Base-Base interactions energy: -499.940 where: short stacking energy: -215.537 Base-Backbone interact. energy: -0.200 local terms energy: -236.642499 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -72.791 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -812.713043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.713043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.913043 (E_RNA) where: Base-Base interactions energy: -473.370 where: short stacking energy: -209.219 Base-Backbone interact. energy: 0.545 local terms energy: -239.087599 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -668.241413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.241413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.241413 (E_RNA) where: Base-Base interactions energy: -377.371 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.935 local terms energy: -190.935904 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: -99.000 (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: 475 Temperature: 1.300000 Total energy: -612.618389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.618389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.218389 (E_RNA) where: Base-Base interactions energy: -330.161 where: short stacking energy: -139.952 Base-Backbone interact. energy: -0.532 local terms energy: -186.524904 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -595.778853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.778853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.778853 (E_RNA) where: Base-Base interactions energy: -314.173 where: short stacking energy: -140.451 Base-Backbone interact. energy: 0.729 local terms energy: -183.334938 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -920.539308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.539308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.739308 (E_RNA) where: Base-Base interactions energy: -541.911 where: short stacking energy: -239.698 Base-Backbone interact. energy: -0.668 local terms energy: -277.159673 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -54.557 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -83.563 Dist. restrs. and SS energy: -100.800 (S_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: 476 Temperature: 0.950000 Total energy: -906.571466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.571466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.371466 (E_RNA) where: Base-Base interactions energy: -551.725 where: short stacking energy: -233.776 Base-Backbone interact. energy: 0.075 local terms energy: -257.721357 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -76.833 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -883.303140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.303140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.303140 (E_RNA) where: Base-Base interactions energy: -537.917 where: short stacking energy: -230.682 Base-Backbone interact. energy: -0.080 local terms energy: -246.305379 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -71.639 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -861.762677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.762677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.562677 (E_RNA) where: Base-Base interactions energy: -528.236 where: short stacking energy: -234.039 Base-Backbone interact. energy: -0.135 local terms energy: -236.191919 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -73.106 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -818.158180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.158180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.358180 (E_RNA) where: Base-Base interactions energy: -487.001 where: short stacking energy: -212.175 Base-Backbone interact. energy: -1.130 local terms energy: -229.227402 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -68.621 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -838.283569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.283569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.083569 (E_RNA) where: Base-Base interactions energy: -516.467 where: short stacking energy: -210.821 Base-Backbone interact. energy: -0.087 local terms energy: -224.529802 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -69.595 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -723.894841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.894841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.094841 (E_RNA) where: Base-Base interactions energy: -403.604 where: short stacking energy: -175.749 Base-Backbone interact. energy: -0.615 local terms energy: -218.875641 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -53.675 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -765.770035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.770035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.570035 (E_RNA) where: Base-Base interactions energy: -435.980 where: short stacking energy: -190.175 Base-Backbone interact. energy: -0.246 local terms energy: -232.344651 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: -97.200 (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: -651.444769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.444769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.644769 (E_RNA) where: Base-Base interactions energy: -360.307 where: short stacking energy: -156.772 Base-Backbone interact. energy: -1.295 local terms energy: -189.043087 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -602.762196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.762196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.962196 (E_RNA) where: Base-Base interactions energy: -317.556 where: short stacking energy: -135.973 Base-Backbone interact. energy: 2.049 local terms energy: -186.454586 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: -100.800 (S_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: 477 Temperature: 0.900000 Total energy: -919.542565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.542565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.742565 (E_RNA) where: Base-Base interactions energy: -575.820 where: short stacking energy: -236.917 Base-Backbone interact. energy: -0.027 local terms energy: -242.895842 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -72.645 Dist. restrs. and SS energy: -100.800 (S_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: 477 Temperature: 0.950000 Total energy: -907.184725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.184725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.384725 (E_RNA) where: Base-Base interactions energy: -551.855 where: short stacking energy: -246.668 Base-Backbone interact. energy: -0.154 local terms energy: -254.375938 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -77.576 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -902.374931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.374931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.574931 (E_RNA) where: Base-Base interactions energy: -539.401 where: short stacking energy: -239.743 Base-Backbone interact. energy: -0.020 local terms energy: -262.153825 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -78.033 Dist. restrs. and SS energy: -100.800 (S_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: -862.985845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.985845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.185845 (E_RNA) where: Base-Base interactions energy: -526.518 where: short stacking energy: -225.971 Base-Backbone interact. energy: 0.221 local terms energy: -235.888832 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -70.203 Dist. restrs. and SS energy: -100.800 (S_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: 477 Temperature: 1.100000 Total energy: -843.042168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.042168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.242168 (E_RNA) where: Base-Base interactions energy: -489.094 where: short stacking energy: -225.124 Base-Backbone interact. energy: -0.343 local terms energy: -252.805334 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -813.238927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.238927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.238927 (E_RNA) where: Base-Base interactions energy: -485.839 where: short stacking energy: -208.229 Base-Backbone interact. energy: -1.194 local terms energy: -227.205866 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -68.115 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -731.126079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.126079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.926079 (E_RNA) where: Base-Base interactions energy: -421.094 where: short stacking energy: -185.389 Base-Backbone interact. energy: -0.952 local terms energy: -211.879976 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -756.069061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.069061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.669061 (E_RNA) where: Base-Base interactions energy: -447.201 where: short stacking energy: -179.450 Base-Backbone interact. energy: -1.140 local terms energy: -212.328277 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -611.117516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.117516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.317516 (E_RNA) where: Base-Base interactions energy: -322.260 where: short stacking energy: -135.818 Base-Backbone interact. energy: -0.122 local terms energy: -187.934928 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -603.084638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.084638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.284638 (E_RNA) where: Base-Base interactions energy: -330.810 where: short stacking energy: -135.954 Base-Backbone interact. energy: -0.600 local terms energy: -170.874206 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: -100.800 (S_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: 478 Temperature: 0.900000 Total energy: -925.811079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.811079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.811079 (E_RNA) where: Base-Base interactions energy: -555.266 where: short stacking energy: -237.152 Base-Backbone interact. energy: -0.246 local terms energy: -271.299434 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -82.108 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -908.496139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.496139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.696139 (E_RNA) where: Base-Base interactions energy: -549.728 where: short stacking energy: -247.279 Base-Backbone interact. energy: -0.416 local terms energy: -257.552410 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -78.361 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -905.344086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.344086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.544086 (E_RNA) where: Base-Base interactions energy: -553.883 where: short stacking energy: -251.610 Base-Backbone interact. energy: 0.660 local terms energy: -251.321296 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -76.470 Dist. restrs. and SS energy: -100.800 (S_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: -831.351666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.351666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.351666 (E_RNA) where: Base-Base interactions energy: -499.938 where: short stacking energy: -206.396 Base-Backbone interact. energy: -0.215 local terms energy: -232.198559 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -62.395 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -827.700581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.700581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.900581 (E_RNA) where: Base-Base interactions energy: -485.551 where: short stacking energy: -208.878 Base-Backbone interact. energy: 1.193 local terms energy: -242.542635 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -63.981 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -806.684785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.684785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.884785 (E_RNA) where: Base-Base interactions energy: -476.147 where: short stacking energy: -195.795 Base-Backbone interact. energy: -0.234 local terms energy: -229.503470 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -59.050 Dist. restrs. and SS energy: -100.800 (S_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: 478 Temperature: 1.200000 Total energy: -770.588194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.588194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.388194 (E_RNA) where: Base-Base interactions energy: -463.261 where: short stacking energy: -197.037 Base-Backbone interact. energy: -0.431 local terms energy: -209.695793 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -63.404 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -707.853148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.853148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.653148 (E_RNA) where: Base-Base interactions energy: -413.382 where: short stacking energy: -175.846 Base-Backbone interact. energy: -0.362 local terms energy: -196.909729 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: -97.200 (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: 478 Temperature: 1.300000 Total energy: -631.261817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.261817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.461817 (E_RNA) where: Base-Base interactions energy: -354.284 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.884 local terms energy: -175.294062 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -589.956998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.956998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.556998 (E_RNA) where: Base-Base interactions energy: -311.326 where: short stacking energy: -123.764 Base-Backbone interact. energy: -1.209 local terms energy: -182.021587 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -928.940941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.940941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.940941 (E_RNA) where: Base-Base interactions energy: -551.711 where: short stacking energy: -240.261 Base-Backbone interact. energy: -1.491 local terms energy: -276.738780 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -80.370 Dist. restrs. and SS energy: -99.000 (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: 479 Temperature: 0.950000 Total energy: -917.133386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.133386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.333386 (E_RNA) where: Base-Base interactions energy: -546.035 where: short stacking energy: -241.006 Base-Backbone interact. energy: -2.022 local terms energy: -268.275893 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -79.166 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -915.592295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.592295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.392295 (E_RNA) where: Base-Base interactions energy: -559.473 where: short stacking energy: -232.409 Base-Backbone interact. energy: -0.681 local terms energy: -258.237643 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -57.245 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -76.054 Dist. restrs. and SS energy: -97.200 (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: 479 Temperature: 1.050000 Total energy: -860.810164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.810164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.410164 (E_RNA) where: Base-Base interactions energy: -515.306 where: short stacking energy: -227.425 Base-Backbone interact. energy: 0.101 local terms energy: -250.205300 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -74.729 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -815.906446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.906446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.906446 (E_RNA) where: Base-Base interactions energy: -492.796 where: short stacking energy: -203.401 Base-Backbone interact. energy: -0.807 local terms energy: -223.304055 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -70.607 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -791.787644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.787644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.987644 (E_RNA) where: Base-Base interactions energy: -473.008 where: short stacking energy: -210.474 Base-Backbone interact. energy: -0.316 local terms energy: -217.664018 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -63.652 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -773.556951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.556951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.356951 (E_RNA) where: Base-Base interactions energy: -459.180 where: short stacking energy: -192.561 Base-Backbone interact. energy: -0.145 local terms energy: -217.031471 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -66.771 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -648.800738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.800738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.800738 (E_RNA) where: Base-Base interactions energy: -357.942 where: short stacking energy: -156.856 Base-Backbone interact. energy: -2.005 local terms energy: -189.854025 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -655.010667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.010667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.210667 (E_RNA) where: Base-Base interactions energy: -376.631 where: short stacking energy: -154.268 Base-Backbone interact. energy: 5.033 local terms energy: -182.612575 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -606.195692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.195692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.995692 (E_RNA) where: Base-Base interactions energy: -332.544 where: short stacking energy: -123.872 Base-Backbone interact. energy: -0.068 local terms energy: -176.383602 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -940.601311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.601311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.401311 (E_RNA) where: Base-Base interactions energy: -564.216 where: short stacking energy: -249.944 Base-Backbone interact. energy: -1.086 local terms energy: -278.098729 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -79.906 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -912.652769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.652769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.652769 (E_RNA) where: Base-Base interactions energy: -543.549 where: short stacking energy: -239.877 Base-Backbone interact. energy: -1.999 local terms energy: -268.104896 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -47.471 tors. eta vs tors. theta energy: -78.636 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -896.145414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.145414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.145414 (E_RNA) where: Base-Base interactions energy: -561.601 where: short stacking energy: -224.748 Base-Backbone interact. energy: -0.204 local terms energy: -235.340146 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -72.358 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -869.826184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.826184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.626184 (E_RNA) where: Base-Base interactions energy: -528.524 where: short stacking energy: -230.227 Base-Backbone interact. energy: -0.477 local terms energy: -243.625994 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -69.483 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -849.744019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.744019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.544019 (E_RNA) where: Base-Base interactions energy: -512.387 where: short stacking energy: -206.315 Base-Backbone interact. energy: 0.074 local terms energy: -240.231130 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -66.536 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -824.818558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.818558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.018558 (E_RNA) where: Base-Base interactions energy: -493.860 where: short stacking energy: -201.981 Base-Backbone interact. energy: -1.039 local terms energy: -229.119897 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -63.622 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -749.901379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.901379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.901379 (E_RNA) where: Base-Base interactions energy: -447.249 where: short stacking energy: -186.125 Base-Backbone interact. energy: 0.567 local terms energy: -204.219704 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -56.411 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -654.060324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.060324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.260324 (E_RNA) where: Base-Base interactions energy: -351.165 where: short stacking energy: -153.897 Base-Backbone interact. energy: 0.368 local terms energy: -202.463387 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -587.964837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.964837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.164837 (E_RNA) where: Base-Base interactions energy: -306.017 where: short stacking energy: -118.224 Base-Backbone interact. energy: -0.771 local terms energy: -180.377350 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -584.143770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.143770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.143770 (E_RNA) where: Base-Base interactions energy: -299.714 where: short stacking energy: -140.252 Base-Backbone interact. energy: -0.790 local terms energy: -184.639915 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -945.034184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.034184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.234184 (E_RNA) where: Base-Base interactions energy: -570.440 where: short stacking energy: -234.554 Base-Backbone interact. energy: -0.520 local terms energy: -273.274494 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -77.071 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -927.938106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.938106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.938106 (E_RNA) where: Base-Base interactions energy: -563.000 where: short stacking energy: -230.152 Base-Backbone interact. energy: -0.244 local terms energy: -265.694126 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -70.811 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -909.541434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.541434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.741434 (E_RNA) where: Base-Base interactions energy: -549.695 where: short stacking energy: -228.923 Base-Backbone interact. energy: -0.339 local terms energy: -258.707398 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -76.951 Dist. restrs. and SS energy: -100.800 (S_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: 481 Temperature: 1.050000 Total energy: -881.339622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.339622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.339622 (E_RNA) where: Base-Base interactions energy: -529.224 where: short stacking energy: -215.154 Base-Backbone interact. energy: 0.286 local terms energy: -253.401155 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -65.640 Dist. restrs. and SS energy: -99.000 (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: 481 Temperature: 1.100000 Total energy: -865.305239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.305239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.505239 (E_RNA) where: Base-Base interactions energy: -533.001 where: short stacking energy: -218.651 Base-Backbone interact. energy: -0.069 local terms energy: -240.435285 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -71.528 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -815.250908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.250908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.250908 (E_RNA) where: Base-Base interactions energy: -483.576 where: short stacking energy: -186.383 Base-Backbone interact. energy: -1.550 local terms energy: -231.125386 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -60.977 Dist. restrs. and SS energy: -99.000 (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: 481 Temperature: 1.200000 Total energy: -751.069156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.069156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.469156 (E_RNA) where: Base-Base interactions energy: -454.126 where: short stacking energy: -195.044 Base-Backbone interact. energy: 3.984 local terms energy: -207.327167 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -56.173 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -660.704080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.704080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.704080 (E_RNA) where: Base-Base interactions energy: -351.910 where: short stacking energy: -159.964 Base-Backbone interact. energy: -1.305 local terms energy: -208.489813 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: -99.000 (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: 481 Temperature: 1.300000 Total energy: -588.471451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.471451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.671451 (E_RNA) where: Base-Base interactions energy: -315.031 where: short stacking energy: -140.603 Base-Backbone interact. energy: 0.483 local terms energy: -173.123992 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -573.455439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.455439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.455439 (E_RNA) where: Base-Base interactions energy: -308.831 where: short stacking energy: -126.097 Base-Backbone interact. energy: -0.364 local terms energy: -165.260143 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -945.837690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.837690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.037690 (E_RNA) where: Base-Base interactions energy: -572.064 where: short stacking energy: -237.446 Base-Backbone interact. energy: -0.134 local terms energy: -272.840134 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -79.152 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -915.752686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.752686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.952686 (E_RNA) where: Base-Base interactions energy: -561.829 where: short stacking energy: -243.750 Base-Backbone interact. energy: -0.138 local terms energy: -252.985507 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -71.621 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -918.049152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.049152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.049152 (E_RNA) where: Base-Base interactions energy: -558.315 where: short stacking energy: -242.552 Base-Backbone interact. energy: -0.143 local terms energy: -260.590833 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -76.652 Dist. restrs. and SS energy: -99.000 (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: 482 Temperature: 1.050000 Total energy: -886.171567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.171567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.771567 (E_RNA) where: Base-Base interactions energy: -535.023 where: short stacking energy: -237.314 Base-Backbone interact. energy: -0.037 local terms energy: -255.711085 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -72.928 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -824.190318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.190318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.990318 (E_RNA) where: Base-Base interactions energy: -499.391 where: short stacking energy: -205.789 Base-Backbone interact. energy: -1.005 local terms energy: -226.593592 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -62.661 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -841.764699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.764699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.964699 (E_RNA) where: Base-Base interactions energy: -512.462 where: short stacking energy: -222.254 Base-Backbone interact. energy: 3.120 local terms energy: -231.622954 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -70.068 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -737.578842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.578842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.778842 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -187.793 Base-Backbone interact. energy: -0.386 local terms energy: -205.395450 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -60.381 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -667.945015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.945015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.945015 (E_RNA) where: Base-Base interactions energy: -359.614 where: short stacking energy: -146.625 Base-Backbone interact. energy: 0.833 local terms energy: -210.164568 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -588.309932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.309932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.309932 (E_RNA) where: Base-Base interactions energy: -312.180 where: short stacking energy: -119.150 Base-Backbone interact. energy: 3.657 local terms energy: -180.786737 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: -99.000 (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: 482 Temperature: 1.350000 Total energy: -594.977659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.977659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.177659 (E_RNA) where: Base-Base interactions energy: -314.236 where: short stacking energy: -131.768 Base-Backbone interact. energy: -1.626 local terms energy: -178.315258 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: -100.800 (S_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: 483 Temperature: 0.900000 Total energy: -941.282838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.282838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.082838 (E_RNA) where: Base-Base interactions energy: -568.207 where: short stacking energy: -245.887 Base-Backbone interact. energy: -0.232 local terms energy: -275.643332 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -83.866 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -925.521327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.521327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.521327 (E_RNA) where: Base-Base interactions energy: -576.568 where: short stacking energy: -252.705 Base-Backbone interact. energy: -0.061 local terms energy: -249.891479 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -78.283 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -910.381224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.381224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.181224 (E_RNA) where: Base-Base interactions energy: -562.684 where: short stacking energy: -239.013 Base-Backbone interact. energy: -0.731 local terms energy: -249.766225 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -77.947 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -876.734318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.734318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.934318 (E_RNA) where: Base-Base interactions energy: -519.090 where: short stacking energy: -228.722 Base-Backbone interact. energy: -0.056 local terms energy: -256.788412 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -77.229 Dist. restrs. and SS energy: -100.800 (S_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: 483 Temperature: 1.100000 Total energy: -816.388802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.388802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.588802 (E_RNA) where: Base-Base interactions energy: -488.389 where: short stacking energy: -212.382 Base-Backbone interact. energy: -0.468 local terms energy: -226.731871 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -67.429 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -842.978941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.978941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.978941 (E_RNA) where: Base-Base interactions energy: -506.634 where: short stacking energy: -206.361 Base-Backbone interact. energy: -1.462 local terms energy: -235.882647 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: -99.000 (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: 483 Temperature: 1.200000 Total energy: -761.972282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.972282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.572282 (E_RNA) where: Base-Base interactions energy: -448.372 where: short stacking energy: -189.165 Base-Backbone interact. energy: -0.775 local terms energy: -217.425296 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -64.552 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -623.971258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.971258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.171258 (E_RNA) where: Base-Base interactions energy: -355.110 where: short stacking energy: -151.187 Base-Backbone interact. energy: -0.540 local terms energy: -167.521492 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -601.491592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.491592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.491592 (E_RNA) where: Base-Base interactions energy: -325.773 where: short stacking energy: -132.159 Base-Backbone interact. energy: -0.662 local terms energy: -176.056948 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: -99.000 (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: 483 Temperature: 1.350000 Total energy: -557.504987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.504987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.304987 (E_RNA) where: Base-Base interactions energy: -280.539 where: short stacking energy: -112.917 Base-Backbone interact. energy: 0.569 local terms energy: -180.334981 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -940.109309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.109309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.309309 (E_RNA) where: Base-Base interactions energy: -566.692 where: short stacking energy: -252.982 Base-Backbone interact. energy: -0.213 local terms energy: -272.404575 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -81.288 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -923.742987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.742987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.942987 (E_RNA) where: Base-Base interactions energy: -558.306 where: short stacking energy: -239.524 Base-Backbone interact. energy: -0.228 local terms energy: -264.409599 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -77.829 Dist. restrs. and SS energy: -100.800 (S_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: 484 Temperature: 1.000000 Total energy: -901.650085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.650085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.850085 (E_RNA) where: Base-Base interactions energy: -541.079 where: short stacking energy: -229.764 Base-Backbone interact. energy: -0.116 local terms energy: -259.655185 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -74.604 Dist. restrs. and SS energy: -100.800 (S_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: 484 Temperature: 1.050000 Total energy: -868.437880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.437880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.237880 (E_RNA) where: Base-Base interactions energy: -549.728 where: short stacking energy: -218.815 Base-Backbone interact. energy: -0.508 local terms energy: -221.002037 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -63.958 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -836.794819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.794819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.594819 (E_RNA) where: Base-Base interactions energy: -502.772 where: short stacking energy: -205.594 Base-Backbone interact. energy: -0.411 local terms energy: -236.412086 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -61.674 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -784.154886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.154886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.154886 (E_RNA) where: Base-Base interactions energy: -462.644 where: short stacking energy: -183.380 Base-Backbone interact. energy: -0.455 local terms energy: -222.056528 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -61.787 Dist. restrs. and SS energy: -99.000 (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: 484 Temperature: 1.200000 Total energy: -757.412595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.412595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.612595 (E_RNA) where: Base-Base interactions energy: -447.392 where: short stacking energy: -173.140 Base-Backbone interact. energy: -0.801 local terms energy: -208.419637 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -53.011 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -616.489275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.489275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.489275 (E_RNA) where: Base-Base interactions energy: -324.210 where: short stacking energy: -135.160 Base-Backbone interact. energy: -0.793 local terms energy: -192.486809 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -624.581071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.581071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.781071 (E_RNA) where: Base-Base interactions energy: -362.587 where: short stacking energy: -150.943 Base-Backbone interact. energy: -1.636 local terms energy: -168.558190 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -576.241298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.241298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.041298 (E_RNA) where: Base-Base interactions energy: -320.962 where: short stacking energy: -128.327 Base-Backbone interact. energy: 4.669 local terms energy: -162.748868 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -937.617940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.617940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.217940 (E_RNA) where: Base-Base interactions energy: -565.328 where: short stacking energy: -258.552 Base-Backbone interact. energy: -0.688 local terms energy: -276.201684 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -84.262 Dist. restrs. and SS energy: -95.400 (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: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -915.865152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.865152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.065152 (E_RNA) where: Base-Base interactions energy: -546.754 where: short stacking energy: -247.339 Base-Backbone interact. energy: -0.016 local terms energy: -268.295268 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -83.367 Dist. restrs. and SS energy: -100.800 (S_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: 485 Temperature: 1.000000 Total energy: -900.793719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.793719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.793719 (E_RNA) where: Base-Base interactions energy: -547.917 where: short stacking energy: -236.411 Base-Backbone interact. energy: 0.022 local terms energy: -253.898350 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -73.967 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -852.645484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.645484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.845484 (E_RNA) where: Base-Base interactions energy: -521.792 where: short stacking energy: -208.388 Base-Backbone interact. energy: 0.027 local terms energy: -230.080046 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -62.822 Dist. restrs. and SS energy: -100.800 (S_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: 485 Temperature: 1.100000 Total energy: -849.389899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.389899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.389899 (E_RNA) where: Base-Base interactions energy: -515.407 where: short stacking energy: -199.266 Base-Backbone interact. energy: 0.630 local terms energy: -235.612481 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -65.318 Dist. restrs. and SS energy: -99.000 (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: 485 Temperature: 1.150000 Total energy: -818.576493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.576493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.576493 (E_RNA) where: Base-Base interactions energy: -493.903 where: short stacking energy: -210.329 Base-Backbone interact. energy: -0.163 local terms energy: -225.510124 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -64.672 Dist. restrs. and SS energy: -99.000 (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: 485 Temperature: 1.200000 Total energy: -729.286900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.286900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.686900 (E_RNA) where: Base-Base interactions energy: -415.233 where: short stacking energy: -180.233 Base-Backbone interact. energy: -0.359 local terms energy: -220.094869 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -56.961 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -604.659406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.659406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.259406 (E_RNA) where: Base-Base interactions energy: -314.959 where: short stacking energy: -126.170 Base-Backbone interact. energy: -0.986 local terms energy: -193.314911 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -613.020721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.020721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.620721 (E_RNA) where: Base-Base interactions energy: -341.636 where: short stacking energy: -145.316 Base-Backbone interact. energy: -0.407 local terms energy: -175.578224 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -561.643519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.643519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.843519 (E_RNA) where: Base-Base interactions energy: -294.792 where: short stacking energy: -124.533 Base-Backbone interact. energy: -0.315 local terms energy: -174.736467 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: -91.800 (S_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: 486 Temperature: 0.900000 Total energy: -928.779081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.779081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.979081 (E_RNA) where: Base-Base interactions energy: -547.901 where: short stacking energy: -251.177 Base-Backbone interact. energy: -0.136 local terms energy: -279.942595 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -83.699 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -911.147735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.147735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.347735 (E_RNA) where: Base-Base interactions energy: -540.547 where: short stacking energy: -237.507 Base-Backbone interact. energy: -0.013 local terms energy: -269.788426 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -42.747 tors. eta vs tors. theta energy: -81.050 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -905.642564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.642564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.642564 (E_RNA) where: Base-Base interactions energy: -564.790 where: short stacking energy: -223.323 Base-Backbone interact. energy: -0.394 local terms energy: -241.459061 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -70.044 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -858.349201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.349201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.349201 (E_RNA) where: Base-Base interactions energy: -506.983 where: short stacking energy: -231.211 Base-Backbone interact. energy: -0.844 local terms energy: -251.522434 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -74.076 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -842.763191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.763191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.963191 (E_RNA) where: Base-Base interactions energy: -514.817 where: short stacking energy: -220.370 Base-Backbone interact. energy: 0.707 local terms energy: -227.853195 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -69.775 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -814.554911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.554911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.554911 (E_RNA) where: Base-Base interactions energy: -498.861 where: short stacking energy: -204.997 Base-Backbone interact. energy: 1.016 local terms energy: -217.709321 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -63.448 Dist. restrs. and SS energy: -99.000 (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: 486 Temperature: 1.200000 Total energy: -721.248230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.248230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.448230 (E_RNA) where: Base-Base interactions energy: -406.860 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.341 local terms energy: -213.247839 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -56.160 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -638.618533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.618533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.818533 (E_RNA) where: Base-Base interactions energy: -339.898 where: short stacking energy: -130.386 Base-Backbone interact. energy: 2.330 local terms energy: -200.249901 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -628.681332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.681332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.681332 (E_RNA) where: Base-Base interactions energy: -344.434 where: short stacking energy: -159.054 Base-Backbone interact. energy: -1.124 local terms energy: -184.122674 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: -99.000 (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: 486 Temperature: 1.350000 Total energy: -564.258099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.258099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.058099 (E_RNA) where: Base-Base interactions energy: -301.633 where: short stacking energy: -120.303 Base-Backbone interact. energy: -0.308 local terms energy: -165.116728 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -928.291971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.291971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.491971 (E_RNA) where: Base-Base interactions energy: -556.416 where: short stacking energy: -241.725 Base-Backbone interact. energy: -0.544 local terms energy: -270.532214 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -80.696 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -924.021777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.021777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.221777 (E_RNA) where: Base-Base interactions energy: -548.641 where: short stacking energy: -239.893 Base-Backbone interact. energy: -0.075 local terms energy: -274.505235 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -80.331 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -898.391621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.391621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.591621 (E_RNA) where: Base-Base interactions energy: -536.802 where: short stacking energy: -234.922 Base-Backbone interact. energy: -1.457 local terms energy: -259.332115 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -76.245 Dist. restrs. and SS energy: -100.800 (S_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: 487 Temperature: 1.050000 Total energy: -878.336568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.336568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.536568 (E_RNA) where: Base-Base interactions energy: -530.439 where: short stacking energy: -225.273 Base-Backbone interact. energy: -0.896 local terms energy: -246.201777 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -70.121 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -831.278033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.278033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.078033 (E_RNA) where: Base-Base interactions energy: -512.790 where: short stacking energy: -217.488 Base-Backbone interact. energy: -0.664 local terms energy: -220.624148 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -62.944 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -847.134060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.134060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.134060 (E_RNA) where: Base-Base interactions energy: -502.466 where: short stacking energy: -221.518 Base-Backbone interact. energy: -0.725 local terms energy: -244.942183 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -74.231 Dist. restrs. and SS energy: -99.000 (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: 487 Temperature: 1.200000 Total energy: -747.005510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.005510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.205510 (E_RNA) where: Base-Base interactions energy: -443.845 where: short stacking energy: -186.276 Base-Backbone interact. energy: 0.076 local terms energy: -202.436640 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -54.607 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -627.154036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.154036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.354036 (E_RNA) where: Base-Base interactions energy: -347.829 where: short stacking energy: -144.608 Base-Backbone interact. energy: -0.317 local terms energy: -178.208829 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -590.050696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.050696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.250696 (E_RNA) where: Base-Base interactions energy: -305.060 where: short stacking energy: -134.488 Base-Backbone interact. energy: 3.996 local terms energy: -188.186590 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -594.650285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.650285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.450285 (E_RNA) where: Base-Base interactions energy: -323.046 where: short stacking energy: -137.997 Base-Backbone interact. energy: 1.386 local terms energy: -175.790267 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -936.886377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.886377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.886377 (E_RNA) where: Base-Base interactions energy: -562.391 where: short stacking energy: -245.843 Base-Backbone interact. energy: 0.105 local terms energy: -275.600216 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -82.041 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -907.638078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.638078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.838078 (E_RNA) where: Base-Base interactions energy: -553.692 where: short stacking energy: -230.154 Base-Backbone interact. energy: -0.244 local terms energy: -252.902270 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -71.796 Dist. restrs. and SS energy: -100.800 (S_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: 488 Temperature: 1.000000 Total energy: -923.560141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.560141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.760141 (E_RNA) where: Base-Base interactions energy: -550.826 where: short stacking energy: -235.243 Base-Backbone interact. energy: -0.345 local terms energy: -271.589312 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -80.481 Dist. restrs. and SS energy: -100.800 (S_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: 488 Temperature: 1.050000 Total energy: -883.083730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.083730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.083730 (E_RNA) where: Base-Base interactions energy: -522.108 where: short stacking energy: -225.578 Base-Backbone interact. energy: 1.289 local terms energy: -263.265195 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -74.194 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -852.255199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.255199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.055199 (E_RNA) where: Base-Base interactions energy: -523.025 where: short stacking energy: -235.699 Base-Backbone interact. energy: -0.091 local terms energy: -231.938999 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -75.363 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -851.044345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.044345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.644345 (E_RNA) where: Base-Base interactions energy: -521.580 where: short stacking energy: -228.584 Base-Backbone interact. energy: -0.484 local terms energy: -233.580230 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -69.873 Dist. restrs. and SS energy: -95.400 (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: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -715.874802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.874802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.074802 (E_RNA) where: Base-Base interactions energy: -406.490 where: short stacking energy: -171.158 Base-Backbone interact. energy: -1.778 local terms energy: -206.806987 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -603.550300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.550300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.550300 (E_RNA) where: Base-Base interactions energy: -310.905 where: short stacking energy: -144.105 Base-Backbone interact. energy: 4.273 local terms energy: -197.918720 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: -99.000 (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: 488 Temperature: 1.300000 Total energy: -614.977924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.977924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.377924 (E_RNA) where: Base-Base interactions energy: -339.860 where: short stacking energy: -153.394 Base-Backbone interact. energy: 0.138 local terms energy: -181.655432 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -553.521521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.521521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.921521 (E_RNA) where: Base-Base interactions energy: -293.726 where: short stacking energy: -126.754 Base-Backbone interact. energy: 1.105 local terms energy: -167.300531 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -926.187234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.187234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.387234 (E_RNA) where: Base-Base interactions energy: -560.599 where: short stacking energy: -238.418 Base-Backbone interact. energy: -0.041 local terms energy: -264.747377 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -77.955 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -900.700344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.700344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.900344 (E_RNA) where: Base-Base interactions energy: -543.342 where: short stacking energy: -240.529 Base-Backbone interact. energy: -0.046 local terms energy: -256.512239 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -79.184 Dist. restrs. and SS energy: -100.800 (S_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: 489 Temperature: 1.000000 Total energy: -902.047413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.047413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.047413 (E_RNA) where: Base-Base interactions energy: -539.861 where: short stacking energy: -223.112 Base-Backbone interact. energy: -0.450 local terms energy: -262.736313 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -76.962 Dist. restrs. and SS energy: -99.000 (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: 489 Temperature: 1.050000 Total energy: -885.452037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.452037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.652037 (E_RNA) where: Base-Base interactions energy: -542.542 where: short stacking energy: -242.842 Base-Backbone interact. energy: -0.510 local terms energy: -241.600594 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -75.354 Dist. restrs. and SS energy: -100.800 (S_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: 489 Temperature: 1.100000 Total energy: -865.054510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.054510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.054510 (E_RNA) where: Base-Base interactions energy: -522.452 where: short stacking energy: -209.084 Base-Backbone interact. energy: -0.258 local terms energy: -243.344182 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -71.719 Dist. restrs. and SS energy: -99.000 (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: 489 Temperature: 1.150000 Total energy: -844.319982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.319982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.519982 (E_RNA) where: Base-Base interactions energy: -515.739 where: short stacking energy: -210.296 Base-Backbone interact. energy: -1.539 local terms energy: -226.241734 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -66.330 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -749.441090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.441090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.441090 (E_RNA) where: Base-Base interactions energy: -423.977 where: short stacking energy: -187.319 Base-Backbone interact. energy: -2.307 local terms energy: -224.157499 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -61.752 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -610.209708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.209708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.209708 (E_RNA) where: Base-Base interactions energy: -343.279 where: short stacking energy: -143.407 Base-Backbone interact. energy: -1.250 local terms energy: -166.681420 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: -99.000 (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: 489 Temperature: 1.300000 Total energy: -634.759457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.759457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.759457 (E_RNA) where: Base-Base interactions energy: -368.110 where: short stacking energy: -144.688 Base-Backbone interact. energy: 3.200 local terms energy: -170.849595 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -576.651271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.651271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.451271 (E_RNA) where: Base-Base interactions energy: -303.176 where: short stacking energy: -115.682 Base-Backbone interact. energy: -0.935 local terms energy: -175.340667 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -936.994830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.994830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.194830 (E_RNA) where: Base-Base interactions energy: -564.027 where: short stacking energy: -235.323 Base-Backbone interact. energy: -0.249 local terms energy: -271.918327 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -79.977 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -922.142085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.142085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.942085 (E_RNA) where: Base-Base interactions energy: -550.235 where: short stacking energy: -233.086 Base-Backbone interact. energy: -1.014 local terms energy: -273.692714 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -77.172 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -889.329893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.329893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.329893 (E_RNA) where: Base-Base interactions energy: -530.808 where: short stacking energy: -228.175 Base-Backbone interact. energy: 1.603 local terms energy: -261.124593 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -79.236 Dist. restrs. and SS energy: -99.000 (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: 490 Temperature: 1.050000 Total energy: -884.146846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.146846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.146846 (E_RNA) where: Base-Base interactions energy: -533.267 where: short stacking energy: -241.129 Base-Backbone interact. energy: -0.476 local terms energy: -251.404077 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -74.549 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -834.904536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.904536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.704536 (E_RNA) where: Base-Base interactions energy: -492.289 where: short stacking energy: -209.777 Base-Backbone interact. energy: -0.011 local terms energy: -245.404357 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -74.275 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -826.634331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.634331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.234331 (E_RNA) where: Base-Base interactions energy: -500.769 where: short stacking energy: -220.941 Base-Backbone interact. energy: -0.145 local terms energy: -230.320766 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -71.796 Dist. restrs. and SS energy: -95.400 (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: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -731.066679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.066679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.066679 (E_RNA) where: Base-Base interactions energy: -435.147 where: short stacking energy: -188.810 Base-Backbone interact. energy: -1.426 local terms energy: -195.493357 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -607.564692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.564692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.764692 (E_RNA) where: Base-Base interactions energy: -336.099 where: short stacking energy: -149.239 Base-Backbone interact. energy: -0.525 local terms energy: -170.140548 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -564.378566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.378566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.578566 (E_RNA) where: Base-Base interactions energy: -297.730 where: short stacking energy: -121.411 Base-Backbone interact. energy: -0.510 local terms energy: -165.338464 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -602.601513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.601513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.401513 (E_RNA) where: Base-Base interactions energy: -311.111 where: short stacking energy: -121.834 Base-Backbone interact. energy: -1.240 local terms energy: -193.050637 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -932.034966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.034966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.034966 (E_RNA) where: Base-Base interactions energy: -556.603 where: short stacking energy: -240.068 Base-Backbone interact. energy: 0.704 local terms energy: -277.135755 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -81.407 Dist. restrs. and SS energy: -99.000 (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: 491 Temperature: 0.950000 Total energy: -913.884182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.884182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.084182 (E_RNA) where: Base-Base interactions energy: -547.238 where: short stacking energy: -233.417 Base-Backbone interact. energy: -0.139 local terms energy: -265.706585 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -78.683 Dist. restrs. and SS energy: -100.800 (S_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: 491 Temperature: 1.000000 Total energy: -886.165815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.165815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.365815 (E_RNA) where: Base-Base interactions energy: -527.703 where: short stacking energy: -229.703 Base-Backbone interact. energy: -0.101 local terms energy: -257.561416 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -75.686 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -887.818287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.818287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.018287 (E_RNA) where: Base-Base interactions energy: -535.269 where: short stacking energy: -219.340 Base-Backbone interact. energy: 1.093 local terms energy: -252.841833 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -71.970 Dist. restrs. and SS energy: -100.800 (S_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: 491 Temperature: 1.100000 Total energy: -855.279069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.279069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.279069 (E_RNA) where: Base-Base interactions energy: -514.118 where: short stacking energy: -224.513 Base-Backbone interact. energy: -0.278 local terms energy: -241.883242 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -74.602 Dist. restrs. and SS energy: -99.000 (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: 491 Temperature: 1.150000 Total energy: -802.449963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.449963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.449963 (E_RNA) where: Base-Base interactions energy: -480.745 where: short stacking energy: -198.853 Base-Backbone interact. energy: -1.225 local terms energy: -221.480107 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -59.250 Dist. restrs. and SS energy: -99.000 (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: 491 Temperature: 1.200000 Total energy: -732.165133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.165133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.965133 (E_RNA) where: Base-Base interactions energy: -421.083 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.939 local terms energy: -212.943346 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -54.089 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -620.926290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.926290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.126290 (E_RNA) where: Base-Base interactions energy: -318.366 where: short stacking energy: -136.011 Base-Backbone interact. energy: -0.322 local terms energy: -201.437946 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -627.162456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.162456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.562456 (E_RNA) where: Base-Base interactions energy: -337.123 where: short stacking energy: -151.796 Base-Backbone interact. energy: 0.507 local terms energy: -196.946162 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -611.496289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.496289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.296289 (E_RNA) where: Base-Base interactions energy: -338.833 where: short stacking energy: -135.548 Base-Backbone interact. energy: 1.060 local terms energy: -176.522832 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -919.192636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.192636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.192636 (E_RNA) where: Base-Base interactions energy: -555.563 where: short stacking energy: -240.286 Base-Backbone interact. energy: 0.222 local terms energy: -264.851403 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -76.170 Dist. restrs. and SS energy: -99.000 (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: 492 Temperature: 0.950000 Total energy: -924.964772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.964772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.164772 (E_RNA) where: Base-Base interactions energy: -548.617 where: short stacking energy: -235.243 Base-Backbone interact. energy: -0.084 local terms energy: -275.463474 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -78.038 Dist. restrs. and SS energy: -100.800 (S_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: 492 Temperature: 1.000000 Total energy: -897.558582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.558582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.758582 (E_RNA) where: Base-Base interactions energy: -534.826 where: short stacking energy: -224.877 Base-Backbone interact. energy: -0.025 local terms energy: -261.907818 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -71.881 Dist. restrs. and SS energy: -100.800 (S_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: 492 Temperature: 1.050000 Total energy: -887.315192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.315192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.115192 (E_RNA) where: Base-Base interactions energy: -532.851 where: short stacking energy: -227.874 Base-Backbone interact. energy: 2.783 local terms energy: -260.047474 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -75.228 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -829.310585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.310585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.510585 (E_RNA) where: Base-Base interactions energy: -495.977 where: short stacking energy: -204.386 Base-Backbone interact. energy: -0.136 local terms energy: -241.397225 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -61.575 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -822.599507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.599507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.399507 (E_RNA) where: Base-Base interactions energy: -476.480 where: short stacking energy: -213.062 Base-Backbone interact. energy: -0.171 local terms energy: -248.748725 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -74.152 Dist. restrs. and SS energy: -97.200 (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: 492 Temperature: 1.200000 Total energy: -731.029771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.029771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.629771 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -177.018 Base-Backbone interact. energy: 3.071 local terms energy: -229.411986 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -56.678 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -602.542043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.542043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.942043 (E_RNA) where: Base-Base interactions energy: -320.489 where: short stacking energy: -137.198 Base-Backbone interact. energy: -0.551 local terms energy: -187.901681 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -32.550 Dist. restrs. and SS energy: -93.600 (S_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: 492 Temperature: 1.300000 Total energy: -627.863771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.863771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.863771 (E_RNA) where: Base-Base interactions energy: -344.952 where: short stacking energy: -140.898 Base-Backbone interact. energy: -1.630 local terms energy: -182.281567 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -581.736113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.736113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.736113 (E_RNA) where: Base-Base interactions energy: -299.450 where: short stacking energy: -121.649 Base-Backbone interact. energy: -0.936 local terms energy: -182.350059 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -926.962356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.962356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.162356 (E_RNA) where: Base-Base interactions energy: -565.290 where: short stacking energy: -229.376 Base-Backbone interact. energy: -0.455 local terms energy: -260.417151 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -43.004 tors. eta vs tors. theta energy: -74.100 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -924.084749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.084749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.084749 (E_RNA) where: Base-Base interactions energy: -556.100 where: short stacking energy: -240.876 Base-Backbone interact. energy: -0.127 local terms energy: -268.857783 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -81.225 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -880.643615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.643615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.843615 (E_RNA) where: Base-Base interactions energy: -533.612 where: short stacking energy: -228.097 Base-Backbone interact. energy: -0.796 local terms energy: -245.435652 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -73.776 Dist. restrs. and SS energy: -100.800 (S_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: 493 Temperature: 1.050000 Total energy: -902.590625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.590625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.790625 (E_RNA) where: Base-Base interactions energy: -555.861 where: short stacking energy: -242.954 Base-Backbone interact. energy: 0.403 local terms energy: -246.332774 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -80.418 Dist. restrs. and SS energy: -100.800 (S_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: 493 Temperature: 1.100000 Total energy: -832.064289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.064289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.064289 (E_RNA) where: Base-Base interactions energy: -495.255 where: short stacking energy: -209.273 Base-Backbone interact. energy: 0.841 local terms energy: -238.650722 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: -99.000 (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: 493 Temperature: 1.150000 Total energy: -808.788620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.788620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.588620 (E_RNA) where: Base-Base interactions energy: -495.386 where: short stacking energy: -209.482 Base-Backbone interact. energy: 3.310 local terms energy: -219.512348 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -59.129 Dist. restrs. and SS energy: -97.200 (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: 493 Temperature: 1.200000 Total energy: -774.685777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.685777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.885777 (E_RNA) where: Base-Base interactions energy: -455.580 where: short stacking energy: -196.650 Base-Backbone interact. energy: -0.105 local terms energy: -218.201422 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -60.116 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -652.394525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.394525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.394525 (E_RNA) where: Base-Base interactions energy: -361.899 where: short stacking energy: -156.636 Base-Backbone interact. energy: -1.290 local terms energy: -190.204848 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -578.376752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.376752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.576752 (E_RNA) where: Base-Base interactions energy: -283.023 where: short stacking energy: -124.400 Base-Backbone interact. energy: -1.145 local terms energy: -193.409113 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -552.289899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.289899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.289899 (E_RNA) where: Base-Base interactions energy: -292.406 where: short stacking energy: -120.889 Base-Backbone interact. energy: -1.789 local terms energy: -159.094997 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -935.074380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.074380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.274380 (E_RNA) where: Base-Base interactions energy: -565.703 where: short stacking energy: -244.800 Base-Backbone interact. energy: -0.217 local terms energy: -268.353517 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -79.080 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -915.229565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.229565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.429565 (E_RNA) where: Base-Base interactions energy: -536.423 where: short stacking energy: -229.935 Base-Backbone interact. energy: -0.738 local terms energy: -277.268206 where: bonds (distance) C4'-P energy: -58.529 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -79.530 Dist. restrs. and SS energy: -100.800 (S_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: 494 Temperature: 1.000000 Total energy: -918.736670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.736670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.936670 (E_RNA) where: Base-Base interactions energy: -549.671 where: short stacking energy: -240.284 Base-Backbone interact. energy: -0.477 local terms energy: -267.788220 where: bonds (distance) C4'-P energy: -50.059 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -54.299 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -78.532 Dist. restrs. and SS energy: -100.800 (S_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: 494 Temperature: 1.050000 Total energy: -901.557114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.557114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.757114 (E_RNA) where: Base-Base interactions energy: -542.351 where: short stacking energy: -241.128 Base-Backbone interact. energy: -0.063 local terms energy: -258.343088 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -73.797 Dist. restrs. and SS energy: -100.800 (S_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: 494 Temperature: 1.100000 Total energy: -854.521065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.521065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.921065 (E_RNA) where: Base-Base interactions energy: -523.249 where: short stacking energy: -221.223 Base-Backbone interact. energy: 0.302 local terms energy: -237.974678 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -72.835 Dist. restrs. and SS energy: -93.600 (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: 494 Temperature: 1.150000 Total energy: -836.666625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.666625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.866625 (E_RNA) where: Base-Base interactions energy: -496.822 where: short stacking energy: -219.626 Base-Backbone interact. energy: -0.196 local terms energy: -238.848648 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -69.345 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -788.667902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.667902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.667902 (E_RNA) where: Base-Base interactions energy: -450.516 where: short stacking energy: -205.531 Base-Backbone interact. energy: -1.254 local terms energy: -237.898028 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -56.544 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: -99.000 (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: 494 Temperature: 1.250000 Total energy: -642.229963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.229963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.429963 (E_RNA) where: Base-Base interactions energy: -344.477 where: short stacking energy: -143.053 Base-Backbone interact. energy: 0.110 local terms energy: -197.063571 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -588.100983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.100983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.900983 (E_RNA) where: Base-Base interactions energy: -309.604 where: short stacking energy: -121.883 Base-Backbone interact. energy: -0.637 local terms energy: -180.660949 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -567.648850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.648850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.848850 (E_RNA) where: Base-Base interactions energy: -310.721 where: short stacking energy: -131.893 Base-Backbone interact. energy: -0.540 local terms energy: -155.588022 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: -100.800 (S_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: 495 Temperature: 0.900000 Total energy: -924.891414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.891414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.891414 (E_RNA) where: Base-Base interactions energy: -553.957 where: short stacking energy: -236.574 Base-Backbone interact. energy: -0.370 local terms energy: -271.564586 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -75.371 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -921.863642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.863642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.063642 (E_RNA) where: Base-Base interactions energy: -565.559 where: short stacking energy: -245.997 Base-Backbone interact. energy: -0.413 local terms energy: -255.091139 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -83.601 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -903.308385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.308385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.308385 (E_RNA) where: Base-Base interactions energy: -544.432 where: short stacking energy: -229.868 Base-Backbone interact. energy: -1.151 local terms energy: -258.725246 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -84.788 Dist. restrs. and SS energy: -99.000 (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: 495 Temperature: 1.050000 Total energy: -898.426199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.426199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.426199 (E_RNA) where: Base-Base interactions energy: -562.583 where: short stacking energy: -233.498 Base-Backbone interact. energy: -0.564 local terms energy: -236.279124 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -63.090 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -838.128949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.128949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.128949 (E_RNA) where: Base-Base interactions energy: -506.992 where: short stacking energy: -213.526 Base-Backbone interact. energy: -0.750 local terms energy: -231.386632 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -70.665 Dist. restrs. and SS energy: -99.000 (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: 495 Temperature: 1.150000 Total energy: -823.720173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.720173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.920173 (E_RNA) where: Base-Base interactions energy: -486.260 where: short stacking energy: -206.467 Base-Backbone interact. energy: -0.846 local terms energy: -235.813879 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -73.675 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -771.827539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.827539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.827539 (E_RNA) where: Base-Base interactions energy: -456.405 where: short stacking energy: -182.738 Base-Backbone interact. energy: -0.318 local terms energy: -216.105374 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -57.778 Dist. restrs. and SS energy: -99.000 (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: 495 Temperature: 1.250000 Total energy: -614.030957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.030957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.230957 (E_RNA) where: Base-Base interactions energy: -343.985 where: short stacking energy: -140.597 Base-Backbone interact. energy: -1.148 local terms energy: -168.097980 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -581.378340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.378340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.178340 (E_RNA) where: Base-Base interactions energy: -311.590 where: short stacking energy: -132.878 Base-Backbone interact. energy: -1.186 local terms energy: -171.401562 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -594.237868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.237868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.037868 (E_RNA) where: Base-Base interactions energy: -330.098 where: short stacking energy: -131.500 Base-Backbone interact. energy: -0.053 local terms energy: -166.886400 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -948.249528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.249528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.249528 (E_RNA) where: Base-Base interactions energy: -576.076 where: short stacking energy: -247.473 Base-Backbone interact. energy: -0.533 local terms energy: -272.640462 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -41.328 tors. eta vs tors. theta energy: -85.078 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -916.065327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.065327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.265327 (E_RNA) where: Base-Base interactions energy: -567.162 where: short stacking energy: -240.641 Base-Backbone interact. energy: -0.256 local terms energy: -247.846727 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: -100.800 (S_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: -873.744416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.744416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.944416 (E_RNA) where: Base-Base interactions energy: -535.134 where: short stacking energy: -231.446 Base-Backbone interact. energy: -0.124 local terms energy: -237.685704 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -74.555 Dist. restrs. and SS energy: -100.800 (S_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: -882.550343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.550343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.750343 (E_RNA) where: Base-Base interactions energy: -540.165 where: short stacking energy: -237.425 Base-Backbone interact. energy: 1.122 local terms energy: -242.707684 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -60.292 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -71.133 Dist. restrs. and SS energy: -100.800 (S_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: -833.140172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.140172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.940172 (E_RNA) where: Base-Base interactions energy: -502.057 where: short stacking energy: -212.092 Base-Backbone interact. energy: -0.200 local terms energy: -233.683499 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -69.292 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -847.430969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.430969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.030969 (E_RNA) where: Base-Base interactions energy: -509.657 where: short stacking energy: -219.262 Base-Backbone interact. energy: -0.345 local terms energy: -242.029531 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -72.412 Dist. restrs. and SS energy: -95.400 (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: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -758.615181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.615181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.815181 (E_RNA) where: Base-Base interactions energy: -448.553 where: short stacking energy: -206.381 Base-Backbone interact. energy: -0.390 local terms energy: -208.872622 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -640.959977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.959977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.959977 (E_RNA) where: Base-Base interactions energy: -345.634 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.609 local terms energy: -195.716996 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -57.726 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -574.323350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.323350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.523350 (E_RNA) where: Base-Base interactions energy: -312.716 where: short stacking energy: -120.262 Base-Backbone interact. energy: -0.634 local terms energy: -160.173661 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -579.903720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.903720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.103720 (E_RNA) where: Base-Base interactions energy: -305.361 where: short stacking energy: -118.651 Base-Backbone interact. energy: 0.624 local terms energy: -174.366719 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: -100.800 (S_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: 497 Temperature: 0.900000 Total energy: -941.350992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.350992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.350992 (E_RNA) where: Base-Base interactions energy: -578.092 where: short stacking energy: -241.755 Base-Backbone interact. energy: -0.394 local terms energy: -263.864634 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -75.807 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -915.255091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.255091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.455091 (E_RNA) where: Base-Base interactions energy: -545.993 where: short stacking energy: -249.583 Base-Backbone interact. energy: -0.447 local terms energy: -268.014554 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -81.566 Dist. restrs. and SS energy: -100.800 (S_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: 497 Temperature: 1.000000 Total energy: -899.080097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.080097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.080097 (E_RNA) where: Base-Base interactions energy: -542.247 where: short stacking energy: -235.182 Base-Backbone interact. energy: -0.322 local terms energy: -257.510929 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -76.227 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -882.729230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.729230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.729230 (E_RNA) where: Base-Base interactions energy: -521.805 where: short stacking energy: -214.474 Base-Backbone interact. energy: -0.462 local terms energy: -261.462775 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -73.216 Dist. restrs. and SS energy: -99.000 (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: 497 Temperature: 1.100000 Total energy: -824.371135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.371135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.171135 (E_RNA) where: Base-Base interactions energy: -493.549 where: short stacking energy: -210.573 Base-Backbone interact. energy: 2.523 local terms energy: -236.145125 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -71.767 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -844.523539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.523539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.523539 (E_RNA) where: Base-Base interactions energy: -508.002 where: short stacking energy: -215.363 Base-Backbone interact. energy: 0.951 local terms energy: -238.472396 where: bonds (distance) C4'-P energy: -54.516 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -70.665 Dist. restrs. and SS energy: -99.000 (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: 497 Temperature: 1.200000 Total energy: -782.069520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.069520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.069520 (E_RNA) where: Base-Base interactions energy: -468.614 where: short stacking energy: -195.010 Base-Backbone interact. energy: -0.806 local terms energy: -213.649469 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -67.843 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -701.522312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.522312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.722312 (E_RNA) where: Base-Base interactions energy: -399.718 where: short stacking energy: -175.134 Base-Backbone interact. energy: 0.872 local terms energy: -201.876679 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -631.999608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.999608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.799608 (E_RNA) where: Base-Base interactions energy: -359.012 where: short stacking energy: -147.765 Base-Backbone interact. energy: -0.596 local terms energy: -175.191401 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -600.268324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.268324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.468324 (E_RNA) where: Base-Base interactions energy: -310.623 where: short stacking energy: -142.315 Base-Backbone interact. energy: 0.859 local terms energy: -189.703628 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: -100.800 (S_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: 498 Temperature: 0.900000 Total energy: -932.041729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.041729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.041729 (E_RNA) where: Base-Base interactions energy: -569.485 where: short stacking energy: -230.948 Base-Backbone interact. energy: -0.854 local terms energy: -262.703223 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -75.010 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -910.212179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.212179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.412179 (E_RNA) where: Base-Base interactions energy: -544.490 where: short stacking energy: -238.603 Base-Backbone interact. energy: 0.822 local terms energy: -265.744679 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -74.802 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -894.936971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.936971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.136971 (E_RNA) where: Base-Base interactions energy: -542.790 where: short stacking energy: -209.091 Base-Backbone interact. energy: 2.202 local terms energy: -253.548766 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -70.587 Dist. restrs. and SS energy: -100.800 (S_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: 498 Temperature: 1.050000 Total energy: -872.589446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.589446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.789446 (E_RNA) where: Base-Base interactions energy: -529.951 where: short stacking energy: -231.693 Base-Backbone interact. energy: -0.363 local terms energy: -241.475813 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -68.368 Dist. restrs. and SS energy: -100.800 (S_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: 498 Temperature: 1.100000 Total energy: -844.028404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.028404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.828404 (E_RNA) where: Base-Base interactions energy: -500.750 where: short stacking energy: -211.721 Base-Backbone interact. energy: -1.369 local terms energy: -244.709242 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -66.184 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -802.139193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.139193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.339193 (E_RNA) where: Base-Base interactions energy: -469.012 where: short stacking energy: -188.472 Base-Backbone interact. energy: -0.455 local terms energy: -231.872704 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -57.812 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -773.803120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.803120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.603120 (E_RNA) where: Base-Base interactions energy: -461.356 where: short stacking energy: -191.390 Base-Backbone interact. energy: -0.381 local terms energy: -214.865245 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -61.184 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -677.559519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.559519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.559519 (E_RNA) where: Base-Base interactions energy: -383.947 where: short stacking energy: -152.705 Base-Backbone interact. energy: -1.105 local terms energy: -193.507453 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -601.817971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.817971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.617971 (E_RNA) where: Base-Base interactions energy: -309.653 where: short stacking energy: -128.152 Base-Backbone interact. energy: 2.913 local terms energy: -197.877633 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -598.208884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.208884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.808884 (E_RNA) where: Base-Base interactions energy: -314.013 where: short stacking energy: -134.464 Base-Backbone interact. energy: -0.638 local terms energy: -188.157513 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -942.536319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.536319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.536319 (E_RNA) where: Base-Base interactions energy: -580.485 where: short stacking energy: -260.656 Base-Backbone interact. energy: -0.916 local terms energy: -262.134926 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -84.303 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -913.771500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.771500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.971500 (E_RNA) where: Base-Base interactions energy: -559.785 where: short stacking energy: -231.894 Base-Backbone interact. energy: -0.176 local terms energy: -253.010013 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -74.800 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -902.707715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.707715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.707715 (E_RNA) where: Base-Base interactions energy: -554.564 where: short stacking energy: -239.510 Base-Backbone interact. energy: -0.209 local terms energy: -248.934022 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -72.006 Dist. restrs. and SS energy: -99.000 (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: 499 Temperature: 1.050000 Total energy: -859.966459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.966459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.766459 (E_RNA) where: Base-Base interactions energy: -530.619 where: short stacking energy: -232.293 Base-Backbone interact. energy: 0.536 local terms energy: -232.683623 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -72.392 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -819.012484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.012484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.012484 (E_RNA) where: Base-Base interactions energy: -494.463 where: short stacking energy: -202.436 Base-Backbone interact. energy: -0.057 local terms energy: -225.492244 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -63.632 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -788.194108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.194108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.194108 (E_RNA) where: Base-Base interactions energy: -465.094 where: short stacking energy: -182.624 Base-Backbone interact. energy: -0.437 local terms energy: -223.663626 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -58.102 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -772.406608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.406608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.606608 (E_RNA) where: Base-Base interactions energy: -469.437 where: short stacking energy: -190.335 Base-Backbone interact. energy: 0.873 local terms energy: -203.042267 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -62.512 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -666.801498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.801498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.001498 (E_RNA) where: Base-Base interactions energy: -378.998 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.285 local terms energy: -186.719446 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -641.064608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.064608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.264608 (E_RNA) where: Base-Base interactions energy: -357.964 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.126 local terms energy: -182.174478 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -604.254109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.254109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.854109 (E_RNA) where: Base-Base interactions energy: -323.327 where: short stacking energy: -135.434 Base-Backbone interact. energy: 1.444 local terms energy: -186.970895 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -941.296161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.296161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.496161 (E_RNA) where: Base-Base interactions energy: -570.800 where: short stacking energy: -251.439 Base-Backbone interact. energy: -0.612 local terms energy: -269.083995 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -87.252 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -912.669464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.669464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.869464 (E_RNA) where: Base-Base interactions energy: -558.951 where: short stacking energy: -233.294 Base-Backbone interact. energy: -0.289 local terms energy: -252.629995 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -72.924 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -896.315974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.315974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.115974 (E_RNA) where: Base-Base interactions energy: -539.042 where: short stacking energy: -233.693 Base-Backbone interact. energy: -0.205 local terms energy: -259.868579 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -77.262 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -880.187703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.187703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.987703 (E_RNA) where: Base-Base interactions energy: -536.736 where: short stacking energy: -229.465 Base-Backbone interact. energy: -0.754 local terms energy: -245.498602 where: bonds (distance) C4'-P energy: -53.769 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -79.558 Dist. restrs. and SS energy: -97.200 (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: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -823.199923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.199923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.999923 (E_RNA) where: Base-Base interactions energy: -485.345 where: short stacking energy: -207.059 Base-Backbone interact. energy: -0.070 local terms energy: -240.584644 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -67.607 Dist. restrs. and SS energy: -97.200 (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: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -776.687361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.687361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.887361 (E_RNA) where: Base-Base interactions energy: -459.868 where: short stacking energy: -181.985 Base-Backbone interact. energy: 1.272 local terms energy: -217.291516 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -54.040 Dist. restrs. and SS energy: -100.800 (S_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: 500 Temperature: 1.200000 Total energy: -767.444653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.444653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.644653 (E_RNA) where: Base-Base interactions energy: -446.917 where: short stacking energy: -192.757 Base-Backbone interact. energy: 1.547 local terms energy: -221.274576 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -640.081753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.081753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.481753 (E_RNA) where: Base-Base interactions energy: -343.537 where: short stacking energy: -147.008 Base-Backbone interact. energy: 0.478 local terms energy: -203.422508 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: -93.600 (S_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: 500 Temperature: 1.300000 Total energy: -628.908937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.908937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.908937 (E_RNA) where: Base-Base interactions energy: -354.588 where: short stacking energy: -149.440 Base-Backbone interact. energy: -1.399 local terms energy: -173.922277 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -589.691747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.691747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.691747 (E_RNA) where: Base-Base interactions energy: -307.958 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.291 local terms energy: -182.442406 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -954.093575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.093575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.093575 (E_RNA) where: Base-Base interactions energy: -582.824 where: short stacking energy: -249.413 Base-Backbone interact. energy: -0.094 local terms energy: -272.175971 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -85.595 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -902.666474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.666474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.666474 (E_RNA) where: Base-Base interactions energy: -554.594 where: short stacking energy: -230.642 Base-Backbone interact. energy: 0.939 local terms energy: -250.011757 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -75.331 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -886.168035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.168035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.368035 (E_RNA) where: Base-Base interactions energy: -528.799 where: short stacking energy: -219.157 Base-Backbone interact. energy: -1.182 local terms energy: -255.386584 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -72.739 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -821.829405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.829405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.029405 (E_RNA) where: Base-Base interactions energy: -477.540 where: short stacking energy: -208.943 Base-Backbone interact. energy: -0.468 local terms energy: -243.021073 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -66.244 Dist. restrs. and SS energy: -100.800 (S_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: 501 Temperature: 1.100000 Total energy: -855.474429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.474429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.674429 (E_RNA) where: Base-Base interactions energy: -508.360 where: short stacking energy: -214.725 Base-Backbone interact. energy: 2.325 local terms energy: -248.639725 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -68.434 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -775.797446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.797446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.997446 (E_RNA) where: Base-Base interactions energy: -454.272 where: short stacking energy: -185.990 Base-Backbone interact. energy: -0.796 local terms energy: -219.929919 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -65.038 Dist. restrs. and SS energy: -100.800 (S_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: 501 Temperature: 1.200000 Total energy: -755.740538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.740538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.940538 (E_RNA) where: Base-Base interactions energy: -445.948 where: short stacking energy: -174.920 Base-Backbone interact. energy: 2.164 local terms energy: -211.156335 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -665.524758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.524758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.724758 (E_RNA) where: Base-Base interactions energy: -376.769 where: short stacking energy: -157.716 Base-Backbone interact. energy: -0.429 local terms energy: -187.526589 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -629.073444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.073444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.273444 (E_RNA) where: Base-Base interactions energy: -345.600 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.257 local terms energy: -182.415982 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -568.765414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.765414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.565414 (E_RNA) where: Base-Base interactions energy: -300.234 where: short stacking energy: -117.744 Base-Backbone interact. energy: -0.496 local terms energy: -170.834814 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 44545372 moves confirmed later: 50845715 all moves confirmed: 95391087 percent of confirmed moves: 11.923886 current total energy: -908.181288 recalc. total energy: -908.181288 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 40872120 moves confirmed later: 45779991 all moves confirmed: 86652111 percent of confirmed moves: 10.831514 current total energy: -877.944147 recalc. total energy: -877.944147 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 45079868 moves confirmed later: 51464682 all moves confirmed: 96544550 percent of confirmed moves: 12.068069 current total energy: -785.346783 recalc. total energy: -785.346783 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 35927794 moves confirmed later: 39083771 all moves confirmed: 75011565 percent of confirmed moves: 9.376446 current total energy: -809.347852 recalc. total energy: -809.347852 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 36702055 moves confirmed later: 40213419 all moves confirmed: 76915474 percent of confirmed moves: 9.614434 current total energy: -747.958859 recalc. total energy: -747.958859 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 37908824 moves confirmed later: 41840371 all moves confirmed: 79749195 percent of confirmed moves: 9.968649 current total energy: -691.883594 recalc. total energy: -691.883594 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 37090528 moves confirmed later: 40795886 all moves confirmed: 77886414 percent of confirmed moves: 9.735802 current total energy: -650.996469 recalc. total energy: -650.996469 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 56235401 moves confirmed later: 66527176 all moves confirmed: 122762577 percent of confirmed moves: 15.345322 current total energy: -581.208894 recalc. total energy: -581.208894 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 58860098 moves confirmed later: 70081494 all moves confirmed: 128941592 percent of confirmed moves: 16.117699 current total energy: -537.941038 recalc. total energy: -537.941038 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 47876851 moves confirmed later: 55279530 all moves confirmed: 103156381 percent of confirmed moves: 12.894548 current total energy: -465.507656 recalc. total energy: -465.507656 out arg RESULTS//1/vhl_xh2-36cd260f_01 Time of doing 8000000 iterations: 20417.657 seconds